diff --git a/docs/user/codes/vasp.md b/docs/user/codes/vasp.md index 83e0dfcd80..4b96c9d404 100644 --- a/docs/user/codes/vasp.md +++ b/docs/user/codes/vasp.md @@ -260,6 +260,21 @@ With the help of phonopy, these forces are then converted into a dynamical matri The dynamical matrices of three structures are then used as an input to the phonopy Grueneisen api to compute mode-dependent Grueneisen parameters. + +### Quasi-harmonic Workflow +Uses the quasi-harmonic approximation with the help of Phonopy to compute thermodynamic properties. +First, a tight relaxation is performed. Subsequently, several optimizations at different constant +volumes are performed. At each of the volumes, an additional phonon run is performed as well. +Afterwards, equation of state fits are performed with phonopy. + + + +### Equation of State Workflow +An equation of state workflow is implemented. First, a tight relaxation is performed. Subsequently, several optimizations at different constant +volumes are performed. Additional static calculations might be performed afterwards to arrive at more +accurate energies. Then, an equation of state fit is performed with pymatgen. + + ### LOBSTER Perform bonding analysis with [LOBSTER](http://cohp.de/) and [LobsterPy](https://github.com/jageo/lobsterpy) diff --git a/src/atomate2/common/flows/eos.py b/src/atomate2/common/flows/eos.py index ec64d1988e..6b7f636400 100644 --- a/src/atomate2/common/flows/eos.py +++ b/src/atomate2/common/flows/eos.py @@ -81,7 +81,10 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: ("relax", "static") if self.static_maker else ("relax",) ) flow_output: dict[str, dict] = { - key: {quantity: [] for quantity in ("energy", "volume", "stress")} + key: { + quantity: [] + for quantity in ("energy", "volume", "stress", "structure", "dir_name") + } for key in job_types } @@ -163,9 +166,12 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: for key in job_types: for idx in range(len(jobs[key])): output = jobs[key][idx].output.output + dir_name = jobs[key][idx].output.dir_name flow_output[key]["energy"] += [output.energy] flow_output[key]["volume"] += [output.structure.volume] flow_output[key]["stress"] += [output.stress] + flow_output[key]["structure"] += [output.structure] + flow_output[key]["dir_name"] += [dir_name] if self.postprocessor is not None: min_points = self.postprocessor.min_data_points diff --git a/src/atomate2/common/flows/qha.py b/src/atomate2/common/flows/qha.py new file mode 100644 index 0000000000..512404d0bd --- /dev/null +++ b/src/atomate2/common/flows/qha.py @@ -0,0 +1,178 @@ +"""Define common QHA flow agnostic to electronic-structure code.""" + +from __future__ import annotations + +import warnings +from abc import ABC, abstractmethod +from dataclasses import dataclass, field +from typing import TYPE_CHECKING, Literal + +from jobflow import Flow, Maker + +from atomate2.common.flows.eos import CommonEosMaker +from atomate2.common.jobs.qha import analyze_free_energy, get_phonon_jobs + +if TYPE_CHECKING: + from pathlib import Path + + from pymatgen.core import Structure + + from atomate2.common.flows.phonons import BasePhononMaker + from atomate2.forcefields.jobs import ForceFieldRelaxMaker + from atomate2.vasp.jobs.core import BaseVaspMaker + +supported_eos = frozenset(("vinet", "birch_murnaghan", "murnaghan")) + + +@dataclass +class CommonQhaMaker(Maker, ABC): + """ + Use the quasi-harmonic approximation. + + First relax a structure. + Then we scale the relaxed structure, and + then compute harmonic phonons for each scaled + structure with Phonopy. + Finally, we compute the Gibb's free energy and + other thermodynamic properties available from + the quasi-harmonic approximation. + + Note: We do not consider electronic free energies so far. + This might be problematic for metals (see e.g., + Wolverton and Zunger, Phys. Rev. B, 52, 8813 (1994).) + + Note: Magnetic Materials have never been computed with + this workflow. + + Parameters + ---------- + name: str + Name of the flows produced by this maker. + initial_relax_maker: .ForceFieldRelaxMaker | .BaseVaspMaker | None + Maker to relax the input structure. + eos_relax_maker: .ForceFieldRelaxMaker | .BaseVaspMaker | None + Maker to relax deformed structures for the EOS fit. + The volume has to be fixed! + phonon_maker: .BasePhononMaker | None + Maker to compute phonons. The volume has to be fixed! + The beforehand relaxation could be switched off. + linear_strain: tuple[float, float] + Percentage linear strain to apply as a deformation, default = -5% to 5%. + number_of_frames: int + Number of strain calculations to do for EOS fit, default = 6. + t_max: float | None + Maximum temperature until which the QHA will be performed + pressure: float | None + Pressure at which the QHA will be performed (default None, no pressure) + skip_analysis: bool + Skips the analysis step and only performs EOS and phonon computations. + ignore_imaginary_modes: bool + By default, volumes where the harmonic phonon approximation shows imaginary + will be ignored + eos_type: str + Equation of State type used for the fitting. Defaults to vinet. + """ + + name: str = "QHA Maker" + initial_relax_maker: ForceFieldRelaxMaker | BaseVaspMaker | None = None + eos_relax_maker: ForceFieldRelaxMaker | BaseVaspMaker | None = None + phonon_maker: BasePhononMaker | None = None + linear_strain: tuple[float, float] = (-0.05, 0.05) + number_of_frames: int = 6 + t_max: float | None = None + pressure: float | None = None + ignore_imaginary_modes: bool = False + skip_analysis: bool = False + eos_type: Literal["vinet", "birch_murnaghan", "murnaghan"] = "vinet" + analyze_free_energy_kwargs: dict = field(default_factory=dict) + # TODO: implement advanced handling of + # imaginary modes in phonon runs (i.e., fitting procedures) + + def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: + """Run an EOS flow. + + Parameters + ---------- + structure : Structure + A pymatgen structure object. + prev_dir : str or Path or None + A previous calculation directory to copy output files from. + + Returns + ------- + .Flow, a QHA flow + """ + if self.eos_type not in supported_eos: + raise ValueError( + "EOS not supported.", + "Please choose 'vinet', 'birch_murnaghan', 'murnaghan'", + ) + + qha_jobs = [] + + # In this way, one can easily exchange makers and enforce postprocessor None + self.eos = CommonEosMaker( + initial_relax_maker=self.initial_relax_maker, + eos_relax_maker=self.eos_relax_maker, + static_maker=None, + postprocessor=None, + number_of_frames=self.number_of_frames, + ) + + eos_job = self.eos.make(structure) + qha_jobs.append(eos_job) + + phonon_jobs = get_phonon_jobs( + phonon_maker=self.phonon_maker, eos_output=eos_job.output + ) + qha_jobs.append(phonon_jobs) + if not self.skip_analysis: + analysis = analyze_free_energy( + phonon_jobs.output, + structure=structure, + t_max=self.t_max, + pressure=self.pressure, + ignore_imaginary_modes=self.ignore_imaginary_modes, + eos_type=self.eos_type, + **self.analyze_free_energy_kwargs, + ) + qha_jobs.append(analysis) + + return Flow(qha_jobs) + + def __post_init__(self) -> None: + """Test settings during the initialisation.""" + if self.phonon_maker.bulk_relax_maker is not None: + warnings.warn( + "An additional bulk_relax_maker has been added " + "to the phonon workflow. Please be aware " + "that the volume needs to be kept fixed.", + stacklevel=2, + ) + # if self.phonon_maker.symprec != self.symprec: + # warnings.warn( + # "You are using different symmetry precisions " + # "in the phonon makers and other parts of the " + # "QHA workflow.", + # stacklevel=2, + # ) + if self.phonon_maker.static_energy_maker is None: + warnings.warn( + "A static energy maker " + "is needed for " + "this workflow." + " Please add the static_energy_maker.", + stacklevel=2, + ) + + @property + @abstractmethod + def prev_calc_dir_argname(self) -> str | None: + """Name of argument informing static maker of previous calculation directory. + + As this differs between different DFT codes (e.g., VASP, CP2K), it + has been left as a property to be implemented by the inheriting class. + + Note: this is only applicable if a relax_maker is specified; i.e., two + calculations are performed for each ordering (relax -> static) + """ diff --git a/src/atomate2/common/jobs/eos.py b/src/atomate2/common/jobs/eos.py index 7beee75eda..6f85ccdd53 100644 --- a/src/atomate2/common/jobs/eos.py +++ b/src/atomate2/common/jobs/eos.py @@ -82,6 +82,8 @@ def fit(self, eos_flow_output: dict[str, Any]) -> None: "energy": list, "volume": list, "stress": list + "structure": list + "dir_name": list }, "initial_": {"E0": float, "V0": float} , for in ("relax", "static") diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py new file mode 100644 index 0000000000..58cbbf641f --- /dev/null +++ b/src/atomate2/common/jobs/qha.py @@ -0,0 +1,133 @@ +"""Jobs for running qha calculations.""" + +from __future__ import annotations + +import logging +from typing import TYPE_CHECKING + +from jobflow import Flow, Response, job + +from atomate2.common.schemas.phonons import PhononBSDOSDoc +from atomate2.common.schemas.qha import PhononQHADoc + +if TYPE_CHECKING: + from pymatgen.core.structure import Structure + + from atomate2.common.flows.phonons import BasePhononMaker + +logger = logging.getLogger(__name__) + + +@job( + data=[PhononBSDOSDoc], +) +def get_phonon_jobs(phonon_maker: BasePhononMaker, eos_output: dict) -> Flow: + """ + Start all relevant phonon jobs. + + Parameters + ---------- + phonon_maker: .BasePhononMaker + Maker to start harmonic phonon runs. + eos_output: dict + Output from EOSMaker + + """ + phonon_jobs = [] + outputs = [] + for istructure, structure in enumerate(eos_output["relax"]["structure"]): + if eos_output["relax"]["dir_name"][istructure] is not None: + phonon_job = phonon_maker.make( + structure, prev_dir=eos_output["relax"]["dir_name"][istructure] + ) + else: + phonon_job = phonon_maker.make(structure) + phonon_job.append_name(f" eos deformation {istructure + 1}") + phonon_jobs.append(phonon_job) + outputs.append(phonon_job.output) + replace_flow = Flow(phonon_jobs, outputs) + return Response(replace=replace_flow) + + +@job( + output_schema=PhononQHADoc, + data=["free_energies", "heat_capacities", "entropies", "helmholtz_volume"], +) +def analyze_free_energy( + phonon_outputs: list[PhononBSDOSDoc], + structure: Structure, + t_max: float = None, + pressure: float = None, + ignore_imaginary_modes: bool = False, + eos_type: str = "vinet", + **kwargs, +) -> Flow: + """Analyze the free energy from all phonon runs. + + Parameters + ---------- + phonon_outputs: list[PhononBSDOSDoc] + list of PhononBSDOSDoc objects + structure: Structure object + Corresponding structure object. + t_max: float + Max temperature for QHA in Kelvin. + pressure: float + Pressure for QHA in GPa. + ignore_imaginary_modes: bool + If True, all free energies will be used + for EOS fit + kwargs: dict + Additional keywords to pass to this job + """ + # only add free energies if there are no imaginary modes + # tolerance has to be tested + electronic_energies: list[list[float]] = [] + free_energies: list[list[float]] = [] + heat_capacities: list[list[float]] = [] + entropies: list[list[float]] = [] + temperatures: list[float] = [] + formula_units: list[int] = [] + volume: list[float] = [ + output.volume_per_formula_unit * output.formula_units + for output in phonon_outputs + ] + + for itemp, temp in enumerate(phonon_outputs[0].temperatures): + temperatures.append(float(temp)) + sorted_volume = [] + electronic_energies.append([]) + free_energies.append([]) + heat_capacities.append([]) + entropies.append([]) + + for _, output in sorted(zip(volume, phonon_outputs)): + # check if imaginary modes + if (not output.has_imaginary_modes) or ignore_imaginary_modes: + electronic_energies[itemp].append(output.total_dft_energy) + # convert from J/mol in kJ/mol + free_energies[itemp].append(output.free_energies[itemp] / 1000.0) + heat_capacities[itemp].append(output.heat_capacities[itemp]) + entropies[itemp].append(output.entropies[itemp]) + sorted_volume.append(output.volume_per_formula_unit) + formula_units.append(output.formula_units) + + # potentially implement a space group check in the future + + if len(set(formula_units)) != 1: + raise ValueError("There should be only one formula unit.") + + return PhononQHADoc.from_phonon_runs( + volumes=sorted_volume, + free_energies=free_energies, + electronic_energies=electronic_energies, + entropies=entropies, + heat_capacities=heat_capacities, + temperatures=temperatures, + structure=structure, + t_max=t_max, + pressure=pressure, + formula_units=next(iter(set(formula_units))), + eos_type=eos_type, + **kwargs, + ) diff --git a/src/atomate2/common/schemas/phonons.py b/src/atomate2/common/schemas/phonons.py index 70e90cde3a..eb6463f65b 100644 --- a/src/atomate2/common/schemas/phonons.py +++ b/src/atomate2/common/schemas/phonons.py @@ -180,7 +180,15 @@ class PhononBSDOSDoc(StructureMetadata, extra="allow"): # type: ignore[call-arg " and other properties have been computed", ) - total_dft_energy: Optional[float] = Field("total DFT energy per formula unit in eV") + total_dft_energy: Optional[float] = Field( + None, description="total DFT energy per formula unit in eV" + ) + + volume_per_formula_unit: Optional[float] = Field( + None, description="volume per formula unit in Angstrom**3" + ) + + formula_units: Optional[int] = Field(None, description="Formula units per cell") has_imaginary_modes: Optional[bool] = Field( None, description="if true, structure has imaginary modes" @@ -201,26 +209,33 @@ class PhononBSDOSDoc(StructureMetadata, extra="allow"): # type: ignore[call-arg None, description="The high-frequency dielectric constant" ) - supercell_matrix: Matrix3D = Field("matrix describing the supercell") - primitive_matrix: Matrix3D = Field( - "matrix describing relationship to primitive cell" + supercell_matrix: Optional[Matrix3D] = Field( + None, description="matrix describing the supercell" + ) + primitive_matrix: Optional[Matrix3D] = Field( + None, description="matrix describing relationship to primitive cell" ) - code: str = Field("String describing the code for the computation") + code: Optional[str] = Field( + None, description="String describing the code for the computation" + ) - phonopy_settings: PhononComputationalSettings = Field( - "Field including settings for Phonopy" + phonopy_settings: Optional[PhononComputationalSettings] = Field( + None, description="Field including settings for Phonopy" ) thermal_displacement_data: Optional[ThermalDisplacementData] = Field( - "Includes all data of the computation of the thermal displacements" + None, + description="Includes all data of the computation of the thermal displacements", ) jobdirs: Optional[PhononJobDirs] = Field( - "Field including all relevant job directories" + None, description="Field including all relevant job directories" ) - uuids: Optional[PhononUUIDs] = Field("Field including all relevant uuids") + uuids: Optional[PhononUUIDs] = Field( + None, description="Field including all relevant uuids" + ) @classmethod def from_forces_born( @@ -479,6 +494,8 @@ def from_forces_born( total_dft_energy / formula_units if total_dft_energy is not None else None ) + volume_per_formula_unit = structure.volume / formula_units + doc = cls.from_structure( structure=structure, meta_structure=structure, @@ -490,6 +507,8 @@ def from_forces_born( entropies=entropies, temperatures=temperature_range.tolist(), total_dft_energy=total_dft_energy_per_formula_unit, + volume_per_formula_unit=volume_per_formula_unit, + formula_units=formula_units, has_imaginary_modes=imaginary_modes, force_constants={"force_constants": phonon.force_constants.tolist()} if kwargs["store_force_constants"] diff --git a/src/atomate2/common/schemas/qha.py b/src/atomate2/common/schemas/qha.py new file mode 100644 index 0000000000..1efcdb5658 --- /dev/null +++ b/src/atomate2/common/schemas/qha.py @@ -0,0 +1,235 @@ +"""Schemas for qha documents.""" + +import logging +from typing import Optional, Union + +import numpy as np +from emmet.core.structure import StructureMetadata +from phonopy.api_qha import PhonopyQHA +from pydantic import Field +from pymatgen.core import Structure +from typing_extensions import Self + +logger = logging.getLogger(__name__) + + +class PhononQHADoc(StructureMetadata, extra="allow"): # type: ignore[call-arg] + """Collection of all data produced by the qha workflow.""" + + structure: Optional[Structure] = Field( + None, description="Structure of Materials Project." + ) + + temperatures: Optional[list[float]] = Field( + None, + description="temperatures at which the vibrational" + " part of the free energies" + " and other properties have been computed", + ) + + bulk_modulus: Optional[float] = Field( + None, description="Bulk modulus in GPa computed without phonon contribution." + ) + thermal_expansion: Optional[list[float]] = Field( + None, + description="Thermal expansion coefficients at temperatures." + "Shape=(temperatures, ). ", + ) + helmholtz_volume: Optional[list[list[float]]] = Field( + None, + description="Free energies at temperatures and volumes." + "shape (temperatures, volumes)", + ) + volume_temperature: Optional[list[float]] = Field( + None, + description="Volumes in Angstrom^3 at temperatures." "Shape: (temperatures, )", + ) + gibbs_temperature: Optional[list[float]] = Field( + None, + description="Gibbs free energies in eV at temperatures." + "Shape: (temperatures, )", + ) + bulk_modulus_temperature: Optional[list[float]] = Field( + None, + description="Bulk modulus in GPa at temperature." "Shape: (temperatures, )", + ) + heat_capacity_p_numerical: Optional[list[float]] = Field( + None, + description="Heat capacities in J/K/mol at constant pressure at temperatures." + "Shape: (temperatures, )", + ) + gruneisen_temperature: Optional[list[float]] = Field( + None, + description="Gruneisen parameters at temperatures." "Shape: (temperatures, )", + ) + pressure: Optional[float] = Field( + None, description="Pressure in GPA at which Gibb's energy was computed" + ) + t_max: Optional[float] = Field( + None, + description="Maximum temperature in K up to" + " which free energy volume curves are evaluated", + ) + volumes: Optional[list[float]] = Field(None, description="Volumes in Angstrom^3.") + free_energies: Optional[list[list[float]]] = Field( + None, + description="List of free energies in J/mol for per formula unit. " + "Shape: (temperatuers, volumes)", + ) + heat_capacities: Optional[list[list[float]]] = Field( + None, + description="List of heat capacities in J/K/mol per formula unit. " + "Shape: (temperatuers, volumes)", + ) + entropies: Optional[list[list[float]]] = Field( + None, + description="List of entropies in J/(K*mol) per formula unit. " + "Shape: (temperatuers, volumes) ", + ) + formula_units: Optional[int] = Field(None, description="Formula units") + + @classmethod + def from_phonon_runs( + cls, + structure: Structure, + volumes: list[float], + temperatures: list[float], + electronic_energies: list[list[float]], + free_energies: list[list[float]], + heat_capacities: list[list[float]], + entropies: list[list[float]], + t_max: float = None, + pressure: float = None, + formula_units: Union[int, None] = None, + eos_type: str = "vinet", + **kwargs, + ) -> Self: + """Generate qha results. + + Parameters + ---------- + structure: Structure object + volumes: list of floats + temperatures: list of floats + electronic_energies: list of list of floats + free_energies: list of list of floats + heat_capacities: list of list of floats + entropies: list of list of floats + t_max: float + pressure: float + eos_type: string + determines eos type used for the fit + kwargs: dict + Additional keywords to pass to this method + + Returns + ------- + .PhononQHADoc + """ + import warnings + + with warnings.catch_warnings(): + # Phonopy messes with the warnings + # Turns all warnings into errors + + qha = PhonopyQHA( + volumes=np.array(volumes), + electronic_energies=np.array(electronic_energies), + temperatures=np.array(temperatures), + free_energy=np.array(free_energies), + cv=np.array(heat_capacities), + entropy=np.array(entropies), + t_max=t_max, + pressure=pressure, + eos=eos_type, + ) + + # create some plots here + # add kwargs to change the names and file types + qha.plot_helmholtz_volume().savefig( + f"{kwargs.get('helmholtz_volume_filename','helmholtz_volume')}" + f".{kwargs.get('plot_type','pdf')}" + ) + qha.plot_volume_temperature().savefig( + f"{kwargs.get('volume_temperature_plot','volume_temperature')}" + f".{kwargs.get('plot_type','pdf')}" + ) + qha.plot_thermal_expansion().savefig( + f"{kwargs.get('thermal_expansion_plot','thermal_expansion')}" + f".{kwargs.get('plot_type','pdf')}" + ) + qha.plot_gibbs_temperature().savefig( + f"{kwargs.get('gibbs_temperature_plot', 'gibbs_temperature')}" + f".{kwargs.get('plot_type','pdf')}" + ) + qha.plot_bulk_modulus_temperature().savefig( + f"{kwargs.get('bulk_modulus_plot', 'bulk_modulus_temperature')}" + f".{kwargs.get('plot_type','pdf')}" + ) + qha.plot_heat_capacity_P_numerical().savefig( + f"{kwargs.get('heat_capacity_plot', 'heat_capacity_P_numerical')}" + f".{kwargs.get('plot_type','pdf')}" + ) + # qha.plot_heat_capacity_P_polyfit().savefig("heat_capacity_P_polyfit.eps") + qha.plot_gruneisen_temperature().savefig( + f"{kwargs.get('gruneisen_temperature_plot', 'gruneisen_temperature')}" + f".{kwargs.get('plot_type','pdf')}" + ) + + qha.write_helmholtz_volume( + filename=kwargs.get("helmholtz_volume_datafile", "helmholtz_volume.dat") + ) + qha.write_helmholtz_volume_fitted( + filename=kwargs.get( + "helmholtz_volume_fitted_datafile", "helmholtz_volume_fitted.dat" + ), + thin_number=kwargs.get("thin_number", 10), + ) + qha.write_volume_temperature( + filename=kwargs.get("volume_temperature_datafile", "volume_temperature.dat") + ) + qha.write_thermal_expansion( + filename=kwargs.get("thermal_expansion_datafile", "thermal_expansion.dat") + ) + qha.write_gibbs_temperature( + filename=kwargs.get("gibbs_temperature_datafile", "gibbs_temperature.dat") + ) + qha.write_gruneisen_temperature( + filename=kwargs.get( + "gruneisen_temperature_datafile", "gruneisen_temperature.dat" + ) + ) + qha.write_heat_capacity_P_numerical( + filename=kwargs.get( + "heat_capacity_datafile", "heat_capacity_P_numerical.dat" + ) + ) + qha.write_gruneisen_temperature( + filename=kwargs.get( + "gruneisen_temperature_datafile", "gruneisen_temperature.dat" + ) + ) + + # write files as well - might be easier for plotting + + return cls.from_structure( + structure=structure, + meta_structure=structure, + bulk_modulus=qha.bulk_modulus[0], # all bulk moduli are the same + # (if electronic effects are not treated) + thermal_expansion=qha.thermal_expansion, + helmholtz_volume=qha.helmholtz_volume, + volume_temperature=qha.volume_temperature, + gibbs_temperature=qha.gibbs_temperature, + bulk_modulus_temperature=qha.bulk_modulus_temperature, + heat_capacity_p_numerical=qha.heat_capacity_P_numerical, + gruneisen_temperature=qha.gruneisen_temperature, + pressure=pressure, + t_max=t_max, + temperatures=temperatures, + volumes=volumes, + free_energies=np.array(np.array(free_energies) * 1000.0).tolist(), + heat_capacities=heat_capacities, + entropies=entropies, + formula_units=formula_units, + ) diff --git a/src/atomate2/forcefields/flows/qha.py b/src/atomate2/forcefields/flows/qha.py new file mode 100644 index 0000000000..b65854b181 --- /dev/null +++ b/src/atomate2/forcefields/flows/qha.py @@ -0,0 +1,88 @@ +"""Define QHA flow for forcefields.""" + +from __future__ import annotations + +from dataclasses import dataclass, field +from typing import TYPE_CHECKING, Literal + +from atomate2.common.flows.qha import CommonQhaMaker +from atomate2.forcefields.flows.phonons import PhononMaker +from atomate2.forcefields.jobs import CHGNetRelaxMaker + +if TYPE_CHECKING: + from atomate2.forcefields.jobs import ForceFieldRelaxMaker + + +@dataclass +class CHGNetQhaMaker(CommonQhaMaker): + """ + Perform quasi-harmonic approximation. + + First relax a structure using relax_maker. + Then perform a series of deformations on the relaxed structure, and + then compute harmonic phonons for each deformed structure. + Finally, compute Gibb's free energy. + + Parameters + ---------- + name: str + Name of the flows produced by this maker. + initial_relax_maker: .ForceFieldRelaxMaker | None + Maker to relax the input structure. + eos_relax_maker: .ForceFieldRelaxMaker | None + Maker to relax deformed structures for the EOS fit. + The volume has to be fixed! + phonon_maker: .PhononMaker + Maker to compute phonons. The volume has to be fixed! + The beforehand relaxation could be switched off. + linear_strain: tuple[float, float] + Percentage linear strain to apply as a deformation, default = -5% to 5%. + number_of_frames: int + Number of strain calculations to do for EOS fit, default = 6. + t_max: float | None + Maximum temperature until which the QHA will be performed + pressure: float | None + Pressure at which the QHA will be performed (default None, no pressure) + skip_analysis: bool + Skips the analysis step and only performs EOS and phonon computations. + ignore_imaginary_modes: bool + By default, volumes where the harmonic phonon approximation shows imaginary + will be ignored + eos_type: supported_eos + Equation of State type used for the fitting. Defaults to vinet. + + + """ + + name: str = "CHGNet QHA Maker" + initial_relax_maker: ForceFieldRelaxMaker | None = field( + default_factory=CHGNetRelaxMaker + ) + eos_relax_maker: ForceFieldRelaxMaker | None = field( + default_factory=lambda: CHGNetRelaxMaker( + relax_cell=False, relax_kwargs={"fmax": 0.00001} + ) + ) + phonon_maker: PhononMaker = field( + default_factory=lambda: PhononMaker(bulk_relax_maker=None) + ) + linear_strain: tuple[float, float] = (-0.05, 0.05) + number_of_frames: int = 6 + pressure: float | None = None + t_max: float | None = None + ignore_imaginary_modes: bool = False + skip_analysis: bool = False + eos_type: Literal["vinet", "birch_murnaghan", "murnaghan"] = "vinet" + analyze_free_energy_kwargs: dict = field(default_factory=dict) + + @property + def prev_calc_dir_argname(self) -> None: + """Name of argument informing static maker of previous calculation directory. + + As this differs between different DFT codes (e.g., VASP, CP2K), it + has been left as a property to be implemented by the inheriting class. + + Note: this is only applicable if a relax_maker is specified; i.e., two + calculations are performed for each ordering (relax -> static) + """ + return diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index b8ba72b673..564f0681d8 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -124,7 +124,7 @@ class PhononMaker(BasePhononMaker): create_thermal_displacements: bool = True generate_frequencies_eigenvectors_kwargs: dict = field(default_factory=dict) kpath_scheme: str = "seekpath" - store_force_constants: bool = True + store_force_constants: bool = False socket: bool = False code: str = "vasp" bulk_relax_maker: BaseVaspMaker | None = field( diff --git a/src/atomate2/vasp/flows/qha.py b/src/atomate2/vasp/flows/qha.py new file mode 100644 index 0000000000..69d6edd17e --- /dev/null +++ b/src/atomate2/vasp/flows/qha.py @@ -0,0 +1,87 @@ +"""Define QHA flow for VASP.""" + +from __future__ import annotations + +from dataclasses import dataclass, field +from typing import Literal + +from atomate2.common.flows.qha import CommonQhaMaker +from atomate2.vasp.flows.phonons import PhononMaker +from atomate2.vasp.jobs.core import TightRelaxMaker +from atomate2.vasp.jobs.eos import EosRelaxMaker +from atomate2.vasp.sets.core import TightRelaxSetGenerator + + +@dataclass +class QhaMaker(CommonQhaMaker): + """ + Perform quasi-harmonic approximation. + + First relax a structure using relax_maker. + Then perform a series of deformations on the relaxed structure, and + then compute harmonic phonons for each deformed structure. + Finally, compute Gibb's free energy. + + Parameters + ---------- + name: str + Name of the flows produced by this maker. + initial_relax_maker: .TightRelaxMaker | None + Maker to relax the input structure. + eos_relax_maker: .TightRelaxMaker | None + Maker to relax deformed structures for the EOS fit. + The volume has to be fixed! + phonon_maker: .PhononMaker + Maker to compute phonons. The volume has to be fixed! + The beforehand relaxation could be switched off. + linear_strain: tuple[float, float] + Percentage linear strain to apply as a deformation, default = -5% to 5%. + number_of_frames: int + Number of strain calculations to do for EOS fit, default = 6. + t_max: float | None + Maximum temperature until which the QHA will be performed + pressure: float | None + Pressure at which the QHA will be performed (default None, no pressure) + skip_analysis: bool + Skips the analysis step and only performs EOS and phonon computations. + ignore_imaginary_modes: bool + By default, volumes where the harmonic phonon approximation shows imaginary + will be ignored + eos_type: supported_eos + Equation of State type used for the fitting. Defaults to vinet. + + + """ + + name: str = "VASP QHA Maker" + initial_relax_maker: TightRelaxMaker | None = field(default_factory=TightRelaxMaker) + eos_relax_maker: TightRelaxMaker | None = field( + default_factory=lambda: EosRelaxMaker( + input_set_generator=TightRelaxSetGenerator( + user_incar_settings={"ISIF": 2}, + ) + ) + ) + phonon_maker: PhononMaker | None = field( + default_factory=lambda: PhononMaker(bulk_relax_maker=None) + ) + linear_strain: tuple[float, float] = (-0.05, 0.05) + number_of_frames: int = 6 + pressure: float | None = None + t_max: float | None = None + ignore_imaginary_modes: bool = False + skip_analysis: bool = False + eos_type: Literal["vinet", "birch_murnaghan", "murnaghan"] = "vinet" + analyze_free_energy_kwargs: dict = field(default_factory=dict) + + @property + def prev_calc_dir_argname(self) -> str: + """Name of argument informing static maker of previous calculation directory. + + As this differs between different DFT codes (e.g., VASP, CP2K), it + has been left as a property to be implemented by the inheriting class. + + Note: this is only applicable if a relax_maker is specified; i.e., two + calculations are performed for each ordering (relax -> static) + """ + return "prev_dir" diff --git a/tests/common/schemas/test_qha.py b/tests/common/schemas/test_qha.py new file mode 100644 index 0000000000..23010e097d --- /dev/null +++ b/tests/common/schemas/test_qha.py @@ -0,0 +1,246 @@ +from jobflow import run_locally +from numpy.testing import assert_allclose +from pymatgen.core.structure import Structure +from ruamel.yaml import YAML + +from atomate2.common.jobs.phonons import PhononBSDOSDoc +from atomate2.common.jobs.qha import PhononQHADoc, analyze_free_energy + + +def test_analyze_free_energy(clean_dir, test_dir): + # The following code and the test files have been adapted from Phonopy + # Copyright (C) 2015 Atsushi Togo + # All rights reserved. + # + # This file is part of phonopy. + # + # Redistribution and use in source and binary forms, with or without + # modification, are permitted provided that the following conditions + # are met: + # + # * Redistributions of source code must retain the above copyright + # notice, this list of conditions and the following disclaimer. + # + # * Redistributions in binary form must reproduce the above copyright + # notice, this list of conditions and the following disclaimer in + # the documentation and/or other materials provided with the + # distribution. + # + # * Neither the name of the phonopy project nor the names of its + # contributors may be used to endorse or promote products derived + # from this software without specific prior written permission. + # + # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS + # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT + # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS + # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE + # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, + # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, + # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; + # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER + # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT + # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN + # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE + # POSSIBILITY OF SUCH DAMAGE. + + structure = Structure.from_file(f"{test_dir}/qha/POSCAR") + + volumes = [] + energies = [] + with open(f"{test_dir}/qha/e-v.dat") as f: + for line in f: + v, e = line.split() + volumes.append(float(v)) + energies.append(float(e)) + + phonon_docs = [] + for index, energy, volume in zip(range(-5, 6), energies, volumes): + filename = f"{test_dir}/qha/thermal_properties.yaml-{index!s}" + yaml = YAML() + with open(filename) as f: + thermal_properties = yaml.load(f)["thermal_properties"] + + temperatures = [v["temperature"] for v in thermal_properties] + cv = [v["heat_capacity"] for v in thermal_properties] + entropy = [v["entropy"] for v in thermal_properties] + fe = [v["free_energy"] * 1000.0 for v in thermal_properties] + + phonon_docs.append( + PhononBSDOSDoc( + free_energies=fe, + heat_capacities=cv, + entropies=entropy, + temperatures=temperatures, + total_dft_energy=energy, + volume_per_formula_unit=volume, + formula_units=1, + ) + ) + + final_job = analyze_free_energy(phonon_docs, structure, t_max=300) + + responses = run_locally(final_job, create_folders=True) + qha_doc = responses[final_job.uuid][1].output + assert isinstance(qha_doc, PhononQHADoc) + + +def test_analyze_free_energy_small(clean_dir, test_dir): + # The following code and the test files have been adapted from Phonopy + # Copyright (C) 2015 Atsushi Togo + # All rights reserved. + # + # This file is part of phonopy. + # + # Redistribution and use in source and binary forms, with or without + # modification, are permitted provided that the following conditions + # are met: + # + # * Redistributions of source code must retain the above copyright + # notice, this list of conditions and the following disclaimer. + # + # * Redistributions in binary form must reproduce the above copyright + # notice, this list of conditions and the following disclaimer in + # the documentation and/or other materials provided with the + # distribution. + # + # * Neither the name of the phonopy project nor the names of its + # contributors may be used to endorse or promote products derived + # from this software without specific prior written permission. + # + # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS + # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT + # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS + # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE + # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, + # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, + # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; + # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER + # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT + # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN + # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE + # POSSIBILITY OF SUCH DAMAGE. + + structure = Structure.from_file(f"{test_dir}/qha/POSCAR") + + volumes = [] + energies = [] + with open(f"{test_dir}/qha/e-v.dat") as f: + for line in f: + v, e = line.split() + volumes.append(float(v)) + energies.append(float(e)) + + phonon_docs = [] + for index, energy, volume in zip(range(-5, 6), energies, volumes): + filename = f"{test_dir}/qha/thermal_properties.yaml-{index!s}" + yaml = YAML() + with open(filename) as f: + thermal_properties = yaml.load(f)["thermal_properties"] + + temperatures = [v["temperature"] for v in thermal_properties] + cv = [v["heat_capacity"] for v in thermal_properties] + entropy = [v["entropy"] for v in thermal_properties] + fe = [v["free_energy"] * 1000.0 for v in thermal_properties] + + phonon_docs.append( + PhononBSDOSDoc( + free_energies=fe, + heat_capacities=cv, + entropies=entropy, + temperatures=temperatures, + total_dft_energy=energy, + volume_per_formula_unit=volume, + formula_units=1, + ) + ) + + final_job = analyze_free_energy(phonon_docs, structure, t_max=100) + + responses = run_locally(final_job, create_folders=True) + qha_doc = responses[final_job.uuid][1].output + assert isinstance(qha_doc, PhononQHADoc) + + assert_allclose(qha_doc.free_energies[2][3], 16731.6961, atol=1e-3) + assert_allclose( + qha_doc.thermal_expansion, + [ + 0.0, + 1.831119123607067e-09, + 9.148973151361889e-09, + 2.7017789271277713e-08, + 6.088014972218931e-08, + 1.1515165778200777e-07, + 1.9496802680232199e-07, + 3.0641868909807643e-07, + 4.552990401329302e-07, + 6.494501812420191e-07, + 8.974155176557891e-07, + 1.207332028224478e-06, + 1.5862208767416424e-06, + 2.0394834137465825e-06, + 2.570360113076277e-06, + 3.179774554650815e-06, + 3.866321209647544e-06, + 4.627286241852315e-06, + 5.4581864561591606e-06, + 6.353148438780477e-06, + 7.306354204991414e-06, + 8.311190958000843e-06, + 9.360841120203561e-06, + 1.0448694933358668e-05, + 1.1568045652932015e-05, + 1.271299332738757e-05, + 1.3878059279242092e-05, + 1.5057513995703604e-05, + 1.6246352430517004e-05, + 1.744029676489808e-05, + 1.863529302001722e-05, + 1.9827789982046526e-05, + 2.10143402444651e-05, + 2.219226637041667e-05, + 2.335913709158151e-05, + 2.4512770543911004e-05, + 2.56514642633451e-05, + 2.6773402770983187e-05, + 2.7877418959917155e-05, + 2.8962491851875697e-05, + 3.002751181698872e-05, + 3.107196821745603e-05, + 3.209565524167667e-05, + 3.309766802775616e-05, + 3.4077776539955804e-05, + 3.5036207313626614e-05, + 3.597289058097189e-05, + 3.688760488626581e-05, + 3.778051225090235e-05, + 3.8652042179548925e-05, + 3.9502279659813565e-05, + ], + atol=1e-8, + ) + assert qha_doc.pressure is None + assert qha_doc.volumes == [ + 56.51, + 58.31, + 60.15, + 62.03, + 63.95, + 65.91, + 67.9, + 69.94, + 72.02, + 74.14, + 76.29, + ] + assert_allclose(qha_doc.temperatures[5], 10.0) + assert_allclose(qha_doc.heat_capacities[10][9], 2.5144627, atol=1e-3) + assert_allclose(qha_doc.entropies[10][2], 0.1449301, atol=1e-3) + assert_allclose(qha_doc.bulk_modulus_temperature[30], 75.0604563982221, atol=1e-3) + assert_allclose(qha_doc.bulk_modulus, 0.48559238394681514, atol=1e-3) + assert_allclose(qha_doc.gibbs_temperature[10], -14.814345401430508, atol=1e-3) + assert_allclose(qha_doc.gruneisen_temperature[5], 3.001253318775402, atol=1e-2) + assert_allclose( + qha_doc.heat_capacity_p_numerical[3], 0.024082049058881838, atol=1e-3 + ) + assert_allclose(qha_doc.helmholtz_volume[2][2], -14.631379092600538, atol=1e-3) + assert_allclose(qha_doc.t_max, 100) diff --git a/tests/forcefields/flows/test_qha.py b/tests/forcefields/flows/test_qha.py new file mode 100644 index 0000000000..f9f88e6672 --- /dev/null +++ b/tests/forcefields/flows/test_qha.py @@ -0,0 +1,37 @@ +from pathlib import Path + +import torch +from jobflow import run_locally +from pymatgen.core.structure import Structure + +from atomate2.common.schemas.qha import PhononQHADoc +from atomate2.forcefields.flows.phonons import PhononMaker +from atomate2.forcefields.flows.qha import CHGNetQhaMaker + + +def test_qha_dir(clean_dir, si_structure: Structure, tmp_path: Path): + # TODO brittle due to inability to adjust dtypes in CHGNetRelaxMaker + torch.set_default_dtype(torch.float32) + + flow = CHGNetQhaMaker( + number_of_frames=5, + ignore_imaginary_modes=True, + phonon_maker=PhononMaker( + min_length=10, + store_force_constants=False, + bulk_relax_maker=None, + generate_frequencies_eigenvectors_kwargs={ + "tol_imaginary_modes": 5e-1, + "tmin": 0, + "tmax": 1000, + "tstep": 10, + }, + ), + ).make(si_structure) + + # run the flow or job and ensure that it finished running successfully + responses = run_locally(flow, create_folders=True, ensure_success=True) + + # # validate the outputs + ph_bs_dos_doc = responses[flow[-1].uuid][1].output + assert isinstance(ph_bs_dos_doc, PhononQHADoc) diff --git a/tests/test_data/qha/POSCAR b/tests/test_data/qha/POSCAR new file mode 100644 index 0000000000..c225b5785d --- /dev/null +++ b/tests/test_data/qha/POSCAR @@ -0,0 +1,16 @@ +Al + 1.00000000000000 + 4.0393282180880821 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 4.0393282180880821 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 4.0393282180880821 + 4 +Direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/tests/test_data/qha/e-v.dat b/tests/test_data/qha/e-v.dat new file mode 100644 index 0000000000..934554b02d --- /dev/null +++ b/tests/test_data/qha/e-v.dat @@ -0,0 +1,11 @@ +56.510000 -14.520054 +58.310000 -14.690050 +60.150000 -14.814970 +62.030000 -14.900046 +63.950000 -14.948899 +65.910000 -14.965635 +67.900000 -14.953469 +69.940000 -14.915345 +72.020000 -14.854150 +74.140000 -14.772407 +76.290000 -14.672339 diff --git a/tests/test_data/qha/thermal_properties.yaml--1 b/tests/test_data/qha/thermal_properties.yaml--1 new file mode 100644 index 0000000000..24e2d9087b --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml--1 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 15.7603709 +high_T_entropy: 365.0134418 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 15.7603709 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 15.7603709 + entropy: 0.0001903 + heat_capacity: 0.0006589 + +- temperature: 4.0000000 + free_energy: 15.7603693 + entropy: 0.0017261 + heat_capacity: 0.0052693 + +- temperature: 6.0000000 + free_energy: 15.7603622 + entropy: 0.0059012 + heat_capacity: 0.0178103 + +- temperature: 8.0000000 + free_energy: 15.7603430 + entropy: 0.0140454 + heat_capacity: 0.0423065 + +- temperature: 10.0000000 + free_energy: 15.7603025 + entropy: 0.0275103 + heat_capacity: 0.0829250 + +- temperature: 12.0000000 + free_energy: 15.7602285 + entropy: 0.0476905 + heat_capacity: 0.1441218 + +- temperature: 14.0000000 + free_energy: 15.7601062 + entropy: 0.0760614 + heat_capacity: 0.2309269 + +- temperature: 16.0000000 + free_energy: 15.7599177 + entropy: 0.1142390 + heat_capacity: 0.3493541 + +- temperature: 18.0000000 + free_energy: 15.7596415 + entropy: 0.1640516 + heat_capacity: 0.5067459 + +- temperature: 20.0000000 + free_energy: 15.7592524 + entropy: 0.2275949 + heat_capacity: 0.7117749 + +- temperature: 22.0000000 + free_energy: 15.7587204 + entropy: 0.3072389 + heat_capacity: 0.9739841 + +- temperature: 24.0000000 + free_energy: 15.7580110 + entropy: 0.4055750 + heat_capacity: 1.3029894 + +- temperature: 26.0000000 + free_energy: 15.7570839 + entropy: 0.5253159 + heat_capacity: 1.7075893 + +- temperature: 28.0000000 + free_energy: 15.7558936 + entropy: 0.6691699 + heat_capacity: 2.1950055 + +- temperature: 30.0000000 + free_energy: 15.7543894 + entropy: 0.8397136 + heat_capacity: 2.7703828 + +- temperature: 32.0000000 + free_energy: 15.7525154 + entropy: 1.0392842 + heat_capacity: 3.4365746 + +- temperature: 34.0000000 + free_energy: 15.7502115 + entropy: 1.2698979 + heat_capacity: 4.1941734 + +- temperature: 36.0000000 + free_energy: 15.7474140 + entropy: 1.5331995 + heat_capacity: 5.0417159 + +- temperature: 38.0000000 + free_energy: 15.7440561 + entropy: 1.8304389 + heat_capacity: 5.9759903 + +- temperature: 40.0000000 + free_energy: 15.7400691 + entropy: 2.1624718 + heat_capacity: 6.9923846 + +- temperature: 42.0000000 + free_energy: 15.7353827 + entropy: 2.5297765 + heat_capacity: 8.0852336 + +- temperature: 44.0000000 + free_energy: 15.7299263 + entropy: 2.9324826 + heat_capacity: 9.2481388 + +- temperature: 46.0000000 + free_energy: 15.7236293 + entropy: 3.3704070 + heat_capacity: 10.4742454 + +- temperature: 48.0000000 + free_energy: 15.7164215 + entropy: 3.8430925 + heat_capacity: 11.7564748 + +- temperature: 50.0000000 + free_energy: 15.7082342 + entropy: 4.3498475 + heat_capacity: 13.0877110 + +- temperature: 52.0000000 + free_energy: 15.6990000 + entropy: 4.8897845 + heat_capacity: 14.4609464 + +- temperature: 54.0000000 + free_energy: 15.6886536 + entropy: 5.4618554 + heat_capacity: 15.8693925 + +- temperature: 56.0000000 + free_energy: 15.6771320 + entropy: 6.0648851 + heat_capacity: 17.3065600 + +- temperature: 58.0000000 + free_energy: 15.6643743 + entropy: 6.6976002 + heat_capacity: 18.7663148 + +- temperature: 60.0000000 + free_energy: 15.6503227 + entropy: 7.3586557 + heat_capacity: 20.2429145 + +- temperature: 62.0000000 + free_energy: 15.6349217 + entropy: 8.0466569 + heat_capacity: 21.7310290 + +- temperature: 64.0000000 + free_energy: 15.6181190 + entropy: 8.7601796 + heat_capacity: 23.2257491 + +- temperature: 66.0000000 + free_energy: 15.5998649 + entropy: 9.4977864 + heat_capacity: 24.7225857 + +- temperature: 68.0000000 + free_energy: 15.5801128 + entropy: 10.2580406 + heat_capacity: 26.2174617 + +- temperature: 70.0000000 + free_energy: 15.5588186 + entropy: 11.0395184 + heat_capacity: 27.7066992 + +- temperature: 72.0000000 + free_energy: 15.5359415 + entropy: 11.8408178 + heat_capacity: 29.1870024 + +- temperature: 74.0000000 + free_energy: 15.5114431 + entropy: 12.6605669 + heat_capacity: 30.6554382 + +- temperature: 76.0000000 + free_energy: 15.4852878 + entropy: 13.4974298 + heat_capacity: 32.1094149 + +- temperature: 78.0000000 + free_energy: 15.4574428 + entropy: 14.3501117 + heat_capacity: 33.5466602 + +- temperature: 80.0000000 + free_energy: 15.4278777 + entropy: 15.2173623 + heat_capacity: 34.9651989 + +- temperature: 82.0000000 + free_energy: 15.3965644 + entropy: 16.0979787 + heat_capacity: 36.3633299 + +- temperature: 84.0000000 + free_energy: 15.3634776 + entropy: 16.9908070 + heat_capacity: 37.7396052 + +- temperature: 86.0000000 + free_energy: 15.3285938 + entropy: 17.8947433 + heat_capacity: 39.0928078 + +- temperature: 88.0000000 + free_energy: 15.2918919 + entropy: 18.8087345 + heat_capacity: 40.4219315 + +- temperature: 90.0000000 + free_energy: 15.2533528 + entropy: 19.7317780 + heat_capacity: 41.7261617 + +- temperature: 92.0000000 + free_energy: 15.2129594 + entropy: 20.6629214 + heat_capacity: 43.0048568 + +- temperature: 94.0000000 + free_energy: 15.1706964 + entropy: 21.6012615 + heat_capacity: 44.2575308 + +- temperature: 96.0000000 + free_energy: 15.1265501 + entropy: 22.5459436 + heat_capacity: 45.4838378 + +- temperature: 98.0000000 + free_energy: 15.0805089 + entropy: 23.4961599 + heat_capacity: 46.6835563 + +- temperature: 100.0000000 + free_energy: 15.0325623 + entropy: 24.4511483 + heat_capacity: 47.8565759 + +- temperature: 102.0000000 + free_energy: 14.9827016 + entropy: 25.4101907 + heat_capacity: 49.0028844 + +- temperature: 104.0000000 + free_energy: 14.9309193 + entropy: 26.3726117 + heat_capacity: 50.1225560 + +- temperature: 106.0000000 + free_energy: 14.8772093 + entropy: 27.3377764 + heat_capacity: 51.2157409 + +- temperature: 108.0000000 + free_energy: 14.8215668 + entropy: 28.3050889 + heat_capacity: 52.2826551 + +- temperature: 110.0000000 + free_energy: 14.7639879 + entropy: 29.2739909 + heat_capacity: 53.3235721 + +- temperature: 112.0000000 + free_energy: 14.7044701 + entropy: 30.2439594 + heat_capacity: 54.3388144 + +- temperature: 114.0000000 + free_energy: 14.6430117 + entropy: 31.2145053 + heat_capacity: 55.3287465 + +- temperature: 116.0000000 + free_energy: 14.5796120 + entropy: 32.1851718 + heat_capacity: 56.2937684 + +- temperature: 118.0000000 + free_energy: 14.5142712 + entropy: 33.1555325 + heat_capacity: 57.2343096 + +- temperature: 120.0000000 + free_energy: 14.4469903 + entropy: 34.1251901 + heat_capacity: 58.1508240 + +- temperature: 122.0000000 + free_energy: 14.3777712 + entropy: 35.0937744 + heat_capacity: 59.0437851 + +- temperature: 124.0000000 + free_energy: 14.3066162 + entropy: 36.0609413 + heat_capacity: 59.9136819 + +- temperature: 126.0000000 + free_energy: 14.2335286 + entropy: 37.0263712 + heat_capacity: 60.7610151 + +- temperature: 128.0000000 + free_energy: 14.1585121 + entropy: 37.9897673 + heat_capacity: 61.5862939 + +- temperature: 130.0000000 + free_energy: 14.0815710 + entropy: 38.9508547 + heat_capacity: 62.3900332 + +- temperature: 132.0000000 + free_energy: 14.0027103 + entropy: 39.9093791 + heat_capacity: 63.1727509 + +- temperature: 134.0000000 + free_energy: 13.9219354 + entropy: 40.8651052 + heat_capacity: 63.9349655 + +- temperature: 136.0000000 + free_energy: 13.8392519 + entropy: 41.8178161 + heat_capacity: 64.6771947 + +- temperature: 138.0000000 + free_energy: 13.7546663 + entropy: 42.7673117 + heat_capacity: 65.3999533 + +- temperature: 140.0000000 + free_energy: 13.6681850 + entropy: 43.7134081 + heat_capacity: 66.1037516 + +- temperature: 142.0000000 + free_energy: 13.5798150 + entropy: 44.6559364 + heat_capacity: 66.7890947 + +- temperature: 144.0000000 + free_energy: 13.4895637 + entropy: 45.5947417 + heat_capacity: 67.4564809 + +- temperature: 146.0000000 + free_energy: 13.3974386 + entropy: 46.5296825 + heat_capacity: 68.1064013 + +- temperature: 148.0000000 + free_energy: 13.3034476 + entropy: 47.4606295 + heat_capacity: 68.7393383 + +- temperature: 150.0000000 + free_energy: 13.2075988 + entropy: 48.3874651 + heat_capacity: 69.3557659 + +- temperature: 152.0000000 + free_energy: 13.1099006 + entropy: 49.3100827 + heat_capacity: 69.9561486 + +- temperature: 154.0000000 + free_energy: 13.0103614 + entropy: 50.2283859 + heat_capacity: 70.5409409 + +- temperature: 156.0000000 + free_energy: 12.9089900 + entropy: 51.1422875 + heat_capacity: 71.1105876 + +- temperature: 158.0000000 + free_energy: 12.8057952 + entropy: 52.0517097 + heat_capacity: 71.6655228 + +- temperature: 160.0000000 + free_energy: 12.7007862 + entropy: 52.9565827 + heat_capacity: 72.2061706 + +- temperature: 162.0000000 + free_energy: 12.5939720 + entropy: 53.8568446 + heat_capacity: 72.7329440 + +- temperature: 164.0000000 + free_energy: 12.4853619 + entropy: 54.7524408 + heat_capacity: 73.2462458 + +- temperature: 166.0000000 + free_energy: 12.3749653 + entropy: 55.6433235 + heat_capacity: 73.7464680 + +- temperature: 168.0000000 + free_energy: 12.2627918 + entropy: 56.5294513 + heat_capacity: 74.2339919 + +- temperature: 170.0000000 + free_energy: 12.1488507 + entropy: 57.4107886 + heat_capacity: 74.7091886 + +- temperature: 172.0000000 + free_energy: 12.0331518 + entropy: 58.2873054 + heat_capacity: 75.1724184 + +- temperature: 174.0000000 + free_energy: 11.9157047 + entropy: 59.1589769 + heat_capacity: 75.6240316 + +- temperature: 176.0000000 + free_energy: 11.7965192 + entropy: 60.0257830 + heat_capacity: 76.0643682 + +- temperature: 178.0000000 + free_energy: 11.6756049 + entropy: 60.8877081 + heat_capacity: 76.4937586 + +- temperature: 180.0000000 + free_energy: 11.5529716 + entropy: 61.7447407 + heat_capacity: 76.9125228 + +- temperature: 182.0000000 + free_energy: 11.4286292 + entropy: 62.5968733 + heat_capacity: 77.3209718 + +- temperature: 184.0000000 + free_energy: 11.3025874 + entropy: 63.4441020 + heat_capacity: 77.7194069 + +- temperature: 186.0000000 + free_energy: 11.1748560 + entropy: 64.2864260 + heat_capacity: 78.1081204 + +- temperature: 188.0000000 + free_energy: 11.0454449 + entropy: 65.1238478 + heat_capacity: 78.4873954 + +- temperature: 190.0000000 + free_energy: 10.9143639 + entropy: 65.9563728 + heat_capacity: 78.8575066 + +- temperature: 192.0000000 + free_energy: 10.7816227 + entropy: 66.7840089 + heat_capacity: 79.2187199 + +- temperature: 194.0000000 + free_energy: 10.6472311 + entropy: 67.6067667 + heat_capacity: 79.5712932 + +- temperature: 196.0000000 + free_energy: 10.5111989 + entropy: 68.4246588 + heat_capacity: 79.9154761 + +- temperature: 198.0000000 + free_energy: 10.3735357 + entropy: 69.2377001 + heat_capacity: 80.2515105 + +- temperature: 200.0000000 + free_energy: 10.2342513 + entropy: 70.0459073 + heat_capacity: 80.5796307 + +- temperature: 202.0000000 + free_energy: 10.0933553 + entropy: 70.8492991 + heat_capacity: 80.9000636 + +- temperature: 204.0000000 + free_energy: 9.9508573 + entropy: 71.6478958 + heat_capacity: 81.2130290 + +- temperature: 206.0000000 + free_energy: 9.8067669 + entropy: 72.4417190 + heat_capacity: 81.5187396 + +- temperature: 208.0000000 + free_energy: 9.6610936 + entropy: 73.2307919 + heat_capacity: 81.8174015 + +- temperature: 210.0000000 + free_energy: 9.5138469 + entropy: 74.0151389 + heat_capacity: 82.1092142 + +- temperature: 212.0000000 + free_energy: 9.3650362 + entropy: 74.7947856 + heat_capacity: 82.3943710 + +- temperature: 214.0000000 + free_energy: 9.2146708 + entropy: 75.5697587 + heat_capacity: 82.6730590 + +- temperature: 216.0000000 + free_energy: 9.0627602 + entropy: 76.3400858 + heat_capacity: 82.9454594 + +- temperature: 218.0000000 + free_energy: 8.9093136 + entropy: 77.1057954 + heat_capacity: 83.2117476 + +- temperature: 220.0000000 + free_energy: 8.7543401 + entropy: 77.8669167 + heat_capacity: 83.4720935 + +- temperature: 222.0000000 + free_energy: 8.5978490 + entropy: 78.6234799 + heat_capacity: 83.7266617 + +- temperature: 224.0000000 + free_energy: 8.4398492 + entropy: 79.3755156 + heat_capacity: 83.9756115 + +- temperature: 226.0000000 + free_energy: 8.2803499 + entropy: 80.1230549 + heat_capacity: 84.2190972 + +- temperature: 228.0000000 + free_energy: 8.1193600 + entropy: 80.8661297 + heat_capacity: 84.4572683 + +- temperature: 230.0000000 + free_energy: 7.9568883 + entropy: 81.6047722 + heat_capacity: 84.6902697 + +- temperature: 232.0000000 + free_energy: 7.7929438 + entropy: 82.3390149 + heat_capacity: 84.9182414 + +- temperature: 234.0000000 + free_energy: 7.6275352 + entropy: 83.0688908 + heat_capacity: 85.1413195 + +- temperature: 236.0000000 + free_energy: 7.4606711 + entropy: 83.7944332 + heat_capacity: 85.3596355 + +- temperature: 238.0000000 + free_energy: 7.2923603 + entropy: 84.5156755 + heat_capacity: 85.5733169 + +- temperature: 240.0000000 + free_energy: 7.1226113 + entropy: 85.2326515 + heat_capacity: 85.7824873 + +- temperature: 242.0000000 + free_energy: 6.9514325 + entropy: 85.9453949 + heat_capacity: 85.9872664 + +- temperature: 244.0000000 + free_energy: 6.7788325 + entropy: 86.6539399 + heat_capacity: 86.1877703 + +- temperature: 246.0000000 + free_energy: 6.6048195 + entropy: 87.3583206 + heat_capacity: 86.3841115 + +- temperature: 248.0000000 + free_energy: 6.4294020 + entropy: 88.0585710 + heat_capacity: 86.5763989 + +- temperature: 250.0000000 + free_energy: 6.2525880 + entropy: 88.7547255 + heat_capacity: 86.7647382 + +- temperature: 252.0000000 + free_energy: 6.0743858 + entropy: 89.4468183 + heat_capacity: 86.9492319 + +- temperature: 254.0000000 + free_energy: 5.8948034 + entropy: 90.1348835 + heat_capacity: 87.1299793 + +- temperature: 256.0000000 + free_energy: 5.7138489 + entropy: 90.8189553 + heat_capacity: 87.3070767 + +- temperature: 258.0000000 + free_energy: 5.5315302 + entropy: 91.4990679 + heat_capacity: 87.4806175 + +- temperature: 260.0000000 + free_energy: 5.3478552 + entropy: 92.1752553 + heat_capacity: 87.6506924 + +- temperature: 262.0000000 + free_energy: 5.1628318 + entropy: 92.8475514 + heat_capacity: 87.8173891 + +- temperature: 264.0000000 + free_energy: 4.9764676 + entropy: 93.5159900 + heat_capacity: 87.9807930 + +- temperature: 266.0000000 + free_energy: 4.7887704 + entropy: 94.1806049 + heat_capacity: 88.1409868 + +- temperature: 268.0000000 + free_energy: 4.5997477 + entropy: 94.8414296 + heat_capacity: 88.2980506 + +- temperature: 270.0000000 + free_energy: 4.4094072 + entropy: 95.4984974 + heat_capacity: 88.4520624 + +- temperature: 272.0000000 + free_energy: 4.2177562 + entropy: 96.1518415 + heat_capacity: 88.6030977 + +- temperature: 274.0000000 + free_energy: 4.0248023 + entropy: 96.8014951 + heat_capacity: 88.7512299 + +- temperature: 276.0000000 + free_energy: 3.8305527 + entropy: 97.4474908 + heat_capacity: 88.8965302 + +- temperature: 278.0000000 + free_energy: 3.6350147 + entropy: 98.0898614 + heat_capacity: 89.0390677 + +- temperature: 280.0000000 + free_energy: 3.4381956 + entropy: 98.7286393 + heat_capacity: 89.1789096 + +- temperature: 282.0000000 + free_energy: 3.2401025 + entropy: 99.3638565 + heat_capacity: 89.3161210 + +- temperature: 284.0000000 + free_energy: 3.0407425 + entropy: 99.9955452 + heat_capacity: 89.4507653 + +- temperature: 286.0000000 + free_energy: 2.8401227 + entropy: 100.6237370 + heat_capacity: 89.5829039 + +- temperature: 288.0000000 + free_energy: 2.6382499 + entropy: 101.2484634 + heat_capacity: 89.7125966 + +- temperature: 290.0000000 + free_energy: 2.4351311 + entropy: 101.8697557 + heat_capacity: 89.8399013 + +- temperature: 292.0000000 + free_energy: 2.2307732 + entropy: 102.4876447 + heat_capacity: 89.9648746 + +- temperature: 294.0000000 + free_energy: 2.0251828 + entropy: 103.1021614 + heat_capacity: 90.0875711 + +- temperature: 296.0000000 + free_energy: 1.8183667 + entropy: 103.7133361 + heat_capacity: 90.2080441 + +- temperature: 298.0000000 + free_energy: 1.6103317 + entropy: 104.3211991 + heat_capacity: 90.3263454 + +- temperature: 300.0000000 + free_energy: 1.4010841 + entropy: 104.9257802 + heat_capacity: 90.4425253 + +- temperature: 302.0000000 + free_energy: 1.1906307 + entropy: 105.5271092 + heat_capacity: 90.5566326 + +- temperature: 304.0000000 + free_energy: 0.9789778 + entropy: 106.1252156 + heat_capacity: 90.6687150 + +- temperature: 306.0000000 + free_energy: 0.7661320 + entropy: 106.7201283 + heat_capacity: 90.7788188 + +- temperature: 308.0000000 + free_energy: 0.5520994 + entropy: 107.3118764 + heat_capacity: 90.8869888 + +- temperature: 310.0000000 + free_energy: 0.3368866 + entropy: 107.9004883 + heat_capacity: 90.9932688 + +- temperature: 312.0000000 + free_energy: 0.1204996 + entropy: 108.4859925 + heat_capacity: 91.0977015 + +- temperature: 314.0000000 + free_energy: -0.0970554 + entropy: 109.0684169 + heat_capacity: 91.2003281 + +- temperature: 316.0000000 + free_energy: -0.3157721 + entropy: 109.6477893 + heat_capacity: 91.3011891 + +- temperature: 318.0000000 + free_energy: -0.5356445 + entropy: 110.2241372 + heat_capacity: 91.4003235 + +- temperature: 320.0000000 + free_energy: -0.7566666 + entropy: 110.7974879 + heat_capacity: 91.4977696 + +- temperature: 322.0000000 + free_energy: -0.9788325 + entropy: 111.3678683 + heat_capacity: 91.5935644 + +- temperature: 324.0000000 + free_energy: -1.2021361 + entropy: 111.9353050 + heat_capacity: 91.6877442 + +- temperature: 326.0000000 + free_energy: -1.4265718 + entropy: 112.4998245 + heat_capacity: 91.7803441 + +- temperature: 328.0000000 + free_energy: -1.6521335 + entropy: 113.0614529 + heat_capacity: 91.8713984 + +- temperature: 330.0000000 + free_energy: -1.8788157 + entropy: 113.6202160 + heat_capacity: 91.9609405 + +- temperature: 332.0000000 + free_energy: -2.1066125 + entropy: 114.1761394 + heat_capacity: 92.0490028 + +- temperature: 334.0000000 + free_energy: -2.3355183 + entropy: 114.7292485 + heat_capacity: 92.1356170 + +- temperature: 336.0000000 + free_energy: -2.5655276 + entropy: 115.2795683 + heat_capacity: 92.2208140 + +- temperature: 338.0000000 + free_energy: -2.7966348 + entropy: 115.8271236 + heat_capacity: 92.3046238 + +- temperature: 340.0000000 + free_energy: -3.0288343 + entropy: 116.3719388 + heat_capacity: 92.3870757 + +- temperature: 342.0000000 + free_energy: -3.2621207 + entropy: 116.9140384 + heat_capacity: 92.4681981 + +- temperature: 344.0000000 + free_energy: -3.4964886 + entropy: 117.4534462 + heat_capacity: 92.5480189 + +- temperature: 346.0000000 + free_energy: -3.7319327 + entropy: 117.9901860 + heat_capacity: 92.6265652 + +- temperature: 348.0000000 + free_energy: -3.9684476 + entropy: 118.5242813 + heat_capacity: 92.7038633 + +- temperature: 350.0000000 + free_energy: -4.2060281 + entropy: 119.0557553 + heat_capacity: 92.7799390 + +- temperature: 352.0000000 + free_energy: -4.4446689 + entropy: 119.5846311 + heat_capacity: 92.8548174 + +- temperature: 354.0000000 + free_energy: -4.6843649 + entropy: 120.1109313 + heat_capacity: 92.9285230 + +- temperature: 356.0000000 + free_energy: -4.9251109 + entropy: 120.6346783 + heat_capacity: 93.0010796 + +- temperature: 358.0000000 + free_energy: -5.1669019 + entropy: 121.1558946 + heat_capacity: 93.0725105 + +- temperature: 360.0000000 + free_energy: -5.4097328 + entropy: 121.6746020 + heat_capacity: 93.1428384 + +- temperature: 362.0000000 + free_energy: -5.6535987 + entropy: 122.1908222 + heat_capacity: 93.2120854 + +- temperature: 364.0000000 + free_energy: -5.8984945 + entropy: 122.7045769 + heat_capacity: 93.2802732 + +- temperature: 366.0000000 + free_energy: -6.1444154 + entropy: 123.2158872 + heat_capacity: 93.3474228 + +- temperature: 368.0000000 + free_energy: -6.3913564 + entropy: 123.7247743 + heat_capacity: 93.4135548 + +- temperature: 370.0000000 + free_energy: -6.6393129 + entropy: 124.2312588 + heat_capacity: 93.4786893 + +- temperature: 372.0000000 + free_energy: -6.8882799 + entropy: 124.7353615 + heat_capacity: 93.5428458 + +- temperature: 374.0000000 + free_energy: -7.1382527 + entropy: 125.2371026 + heat_capacity: 93.6060435 + +- temperature: 376.0000000 + free_energy: -7.3892267 + entropy: 125.7365023 + heat_capacity: 93.6683009 + +- temperature: 378.0000000 + free_energy: -7.6411972 + entropy: 126.2335805 + heat_capacity: 93.7296365 + +- temperature: 380.0000000 + free_energy: -7.8941595 + entropy: 126.7283569 + heat_capacity: 93.7900678 + +- temperature: 382.0000000 + free_energy: -8.1481091 + entropy: 127.2208508 + heat_capacity: 93.8496124 + +- temperature: 384.0000000 + free_energy: -8.4030414 + entropy: 127.7110817 + heat_capacity: 93.9082871 + +- temperature: 386.0000000 + free_energy: -8.6589519 + entropy: 128.1990685 + heat_capacity: 93.9661086 + +- temperature: 388.0000000 + free_energy: -8.9158362 + entropy: 128.6848300 + heat_capacity: 94.0230930 + +- temperature: 390.0000000 + free_energy: -9.1736898 + entropy: 129.1683849 + heat_capacity: 94.0792561 + +- temperature: 392.0000000 + free_energy: -9.4325083 + entropy: 129.6497516 + heat_capacity: 94.1346133 + +- temperature: 394.0000000 + free_energy: -9.6922873 + entropy: 130.1289482 + heat_capacity: 94.1891799 + +- temperature: 396.0000000 + free_energy: -9.9530226 + entropy: 130.6059929 + heat_capacity: 94.2429704 + +- temperature: 398.0000000 + free_energy: -10.2147099 + entropy: 131.0809033 + heat_capacity: 94.2959993 + +- temperature: 400.0000000 + free_energy: -10.4773448 + entropy: 131.5536972 + heat_capacity: 94.3482808 + +- temperature: 402.0000000 + free_energy: -10.7409233 + entropy: 132.0243919 + heat_capacity: 94.3998284 + +- temperature: 404.0000000 + free_energy: -11.0054410 + entropy: 132.4930047 + heat_capacity: 94.4506558 + +- temperature: 406.0000000 + free_energy: -11.2708939 + entropy: 132.9595525 + heat_capacity: 94.5007760 + +- temperature: 408.0000000 + free_energy: -11.5372779 + entropy: 133.4240524 + heat_capacity: 94.5502020 + +- temperature: 410.0000000 + free_energy: -11.8045888 + entropy: 133.8865208 + heat_capacity: 94.5989462 + +- temperature: 412.0000000 + free_energy: -12.0728226 + entropy: 134.3469744 + heat_capacity: 94.6470209 + +- temperature: 414.0000000 + free_energy: -12.3419753 + entropy: 134.8054294 + heat_capacity: 94.6944383 + +- temperature: 416.0000000 + free_energy: -12.6120430 + entropy: 135.2619018 + heat_capacity: 94.7412100 + +- temperature: 418.0000000 + free_energy: -12.8830216 + entropy: 135.7164078 + heat_capacity: 94.7873475 + +- temperature: 420.0000000 + free_energy: -13.1549073 + entropy: 136.1689630 + heat_capacity: 94.8328622 + +- temperature: 422.0000000 + free_energy: -13.4276962 + entropy: 136.6195831 + heat_capacity: 94.8777649 + +- temperature: 424.0000000 + free_energy: -13.7013844 + entropy: 137.0682835 + heat_capacity: 94.9220665 + +- temperature: 426.0000000 + free_energy: -13.9759681 + entropy: 137.5150794 + heat_capacity: 94.9657775 + +- temperature: 428.0000000 + free_energy: -14.2514434 + entropy: 137.9599859 + heat_capacity: 95.0089081 + +- temperature: 430.0000000 + free_energy: -14.5278067 + entropy: 138.4030180 + heat_capacity: 95.0514686 + +- temperature: 432.0000000 + free_energy: -14.8050543 + entropy: 138.8441905 + heat_capacity: 95.0934687 + +- temperature: 434.0000000 + free_energy: -15.0831823 + entropy: 139.2835180 + heat_capacity: 95.1349182 + +- temperature: 436.0000000 + free_energy: -15.3621871 + entropy: 139.7210148 + heat_capacity: 95.1758264 + +- temperature: 438.0000000 + free_energy: -15.6420651 + entropy: 140.1566954 + heat_capacity: 95.2162026 + +- temperature: 440.0000000 + free_energy: -15.9228127 + entropy: 140.5905739 + heat_capacity: 95.2560559 + +- temperature: 442.0000000 + free_energy: -16.2044262 + entropy: 141.0226642 + heat_capacity: 95.2953952 + +- temperature: 444.0000000 + free_energy: -16.4869022 + entropy: 141.4529802 + heat_capacity: 95.3342292 + +- temperature: 446.0000000 + free_energy: -16.7702370 + entropy: 141.8815357 + heat_capacity: 95.3725663 + +- temperature: 448.0000000 + free_energy: -17.0544271 + entropy: 142.3083441 + heat_capacity: 95.4104150 + +- temperature: 450.0000000 + free_energy: -17.3394692 + entropy: 142.7334188 + heat_capacity: 95.4477832 + +- temperature: 452.0000000 + free_energy: -17.6253597 + entropy: 143.1567732 + heat_capacity: 95.4846792 + +- temperature: 454.0000000 + free_energy: -17.9120952 + entropy: 143.5784203 + heat_capacity: 95.5211106 + +- temperature: 456.0000000 + free_energy: -18.1996722 + entropy: 143.9983732 + heat_capacity: 95.5570852 + +- temperature: 458.0000000 + free_energy: -18.4880875 + entropy: 144.4166446 + heat_capacity: 95.5926105 + +- temperature: 460.0000000 + free_energy: -18.7773377 + entropy: 144.8332474 + heat_capacity: 95.6276937 + +- temperature: 462.0000000 + free_energy: -19.0674194 + entropy: 145.2481940 + heat_capacity: 95.6623423 + +- temperature: 464.0000000 + free_energy: -19.3583294 + entropy: 145.6614969 + heat_capacity: 95.6965631 + +- temperature: 466.0000000 + free_energy: -19.6500643 + entropy: 146.0731684 + heat_capacity: 95.7303632 + +- temperature: 468.0000000 + free_energy: -19.9426210 + entropy: 146.4832208 + heat_capacity: 95.7637494 + +- temperature: 470.0000000 + free_energy: -20.2359961 + entropy: 146.8916660 + heat_capacity: 95.7967282 + +- temperature: 472.0000000 + free_energy: -20.5301866 + entropy: 147.2985160 + heat_capacity: 95.8293062 + +- temperature: 474.0000000 + free_energy: -20.8251891 + entropy: 147.7037827 + heat_capacity: 95.8614899 + +- temperature: 476.0000000 + free_energy: -21.1210007 + entropy: 148.1074776 + heat_capacity: 95.8932854 + +- temperature: 478.0000000 + free_energy: -21.4176180 + entropy: 148.5096124 + heat_capacity: 95.9246990 + +- temperature: 480.0000000 + free_energy: -21.7150381 + entropy: 148.9101986 + heat_capacity: 95.9557366 + +- temperature: 482.0000000 + free_energy: -22.0132578 + entropy: 149.3092473 + heat_capacity: 95.9864042 + +- temperature: 484.0000000 + free_energy: -22.3122740 + entropy: 149.7067700 + heat_capacity: 96.0167076 + +- temperature: 486.0000000 + free_energy: -22.6120838 + entropy: 150.1027775 + heat_capacity: 96.0466524 + +- temperature: 488.0000000 + free_energy: -22.9126841 + entropy: 150.4972810 + heat_capacity: 96.0762442 + +- temperature: 490.0000000 + free_energy: -23.2140720 + entropy: 150.8902913 + heat_capacity: 96.1054886 + +- temperature: 492.0000000 + free_energy: -23.5162443 + entropy: 151.2818192 + heat_capacity: 96.1343907 + +- temperature: 494.0000000 + free_energy: -23.8191983 + entropy: 151.6718753 + heat_capacity: 96.1629560 + +- temperature: 496.0000000 + free_energy: -24.1229309 + entropy: 152.0604701 + heat_capacity: 96.1911896 + +- temperature: 498.0000000 + free_energy: -24.4274392 + entropy: 152.4476141 + heat_capacity: 96.2190965 + +- temperature: 500.0000000 + free_energy: -24.7327203 + entropy: 152.8333177 + heat_capacity: 96.2466818 + +- temperature: 502.0000000 + free_energy: -25.0387715 + entropy: 153.2175910 + heat_capacity: 96.2739502 + +- temperature: 504.0000000 + free_energy: -25.3455898 + entropy: 153.6004442 + heat_capacity: 96.3009066 + +- temperature: 506.0000000 + free_energy: -25.6531723 + entropy: 153.9818872 + heat_capacity: 96.3275557 + +- temperature: 508.0000000 + free_energy: -25.9615164 + entropy: 154.3619301 + heat_capacity: 96.3539020 + +- temperature: 510.0000000 + free_energy: -26.2706191 + entropy: 154.7405826 + heat_capacity: 96.3799502 + +- temperature: 512.0000000 + free_energy: -26.5804778 + entropy: 155.1178545 + heat_capacity: 96.4057046 + +- temperature: 514.0000000 + free_energy: -26.8910896 + entropy: 155.4937554 + heat_capacity: 96.4311696 + +- temperature: 516.0000000 + free_energy: -27.2024519 + entropy: 155.8682948 + heat_capacity: 96.4563495 + +- temperature: 518.0000000 + free_energy: -27.5145619 + entropy: 156.2414822 + heat_capacity: 96.4812484 + +- temperature: 520.0000000 + free_energy: -27.8274169 + entropy: 156.6133268 + heat_capacity: 96.5058706 + +- temperature: 522.0000000 + free_energy: -28.1410143 + entropy: 156.9838381 + heat_capacity: 96.5302201 + +- temperature: 524.0000000 + free_energy: -28.4553514 + entropy: 157.3530250 + heat_capacity: 96.5543007 + +- temperature: 526.0000000 + free_energy: -28.7704255 + entropy: 157.7208968 + heat_capacity: 96.5781166 + +- temperature: 528.0000000 + free_energy: -29.0862341 + entropy: 158.0874624 + heat_capacity: 96.6016714 + +- temperature: 530.0000000 + free_energy: -29.4027745 + entropy: 158.4527306 + heat_capacity: 96.6249689 + +- temperature: 532.0000000 + free_energy: -29.7200442 + entropy: 158.8167103 + heat_capacity: 96.6480129 + +- temperature: 534.0000000 + free_energy: -30.0380405 + entropy: 159.1794103 + heat_capacity: 96.6708069 + +- temperature: 536.0000000 + free_energy: -30.3567610 + entropy: 159.5408391 + heat_capacity: 96.6933547 + +- temperature: 538.0000000 + free_energy: -30.6762030 + entropy: 159.9010053 + heat_capacity: 96.7156595 + +- temperature: 540.0000000 + free_energy: -30.9963642 + entropy: 160.2599174 + heat_capacity: 96.7377250 + +- temperature: 542.0000000 + free_energy: -31.3172419 + entropy: 160.6175839 + heat_capacity: 96.7595544 + +- temperature: 544.0000000 + free_energy: -31.6388337 + entropy: 160.9740129 + heat_capacity: 96.7811512 + +- temperature: 546.0000000 + free_energy: -31.9611371 + entropy: 161.3292127 + heat_capacity: 96.8025185 + +- temperature: 548.0000000 + free_energy: -32.2841497 + entropy: 161.6831915 + heat_capacity: 96.8236597 + +- temperature: 550.0000000 + free_energy: -32.6078691 + entropy: 162.0359574 + heat_capacity: 96.8445778 + +- temperature: 552.0000000 + free_energy: -32.9322927 + entropy: 162.3875184 + heat_capacity: 96.8652759 + +- temperature: 554.0000000 + free_energy: -33.2574183 + entropy: 162.7378823 + heat_capacity: 96.8857571 + +- temperature: 556.0000000 + free_energy: -33.5832435 + entropy: 163.0870571 + heat_capacity: 96.9060244 + +- temperature: 558.0000000 + free_energy: -33.9097658 + entropy: 163.4350506 + heat_capacity: 96.9260808 + +- temperature: 560.0000000 + free_energy: -34.2369829 + entropy: 163.7818703 + heat_capacity: 96.9459290 + +- temperature: 562.0000000 + free_energy: -34.5648925 + entropy: 164.1275240 + heat_capacity: 96.9655721 + +- temperature: 564.0000000 + free_energy: -34.8934922 + entropy: 164.4720192 + heat_capacity: 96.9850127 + +- temperature: 566.0000000 + free_energy: -35.2227798 + entropy: 164.8153635 + heat_capacity: 97.0042537 + +- temperature: 568.0000000 + free_energy: -35.5527529 + entropy: 165.1575641 + heat_capacity: 97.0232976 + +- temperature: 570.0000000 + free_energy: -35.8834093 + entropy: 165.4986286 + heat_capacity: 97.0421473 + +- temperature: 572.0000000 + free_energy: -36.2147467 + entropy: 165.8385641 + heat_capacity: 97.0608053 + +- temperature: 574.0000000 + free_energy: -36.5467628 + entropy: 166.1773778 + heat_capacity: 97.0792741 + +- temperature: 576.0000000 + free_energy: -36.8794554 + entropy: 166.5150771 + heat_capacity: 97.0975564 + +- temperature: 578.0000000 + free_energy: -37.2128224 + entropy: 166.8516688 + heat_capacity: 97.1156545 + +- temperature: 580.0000000 + free_energy: -37.5468614 + entropy: 167.1871600 + heat_capacity: 97.1335710 + +- temperature: 582.0000000 + free_energy: -37.8815703 + entropy: 167.5215578 + heat_capacity: 97.1513082 + +- temperature: 584.0000000 + free_energy: -38.2169469 + entropy: 167.8548689 + heat_capacity: 97.1688685 + +- temperature: 586.0000000 + free_energy: -38.5529890 + entropy: 168.1871003 + heat_capacity: 97.1862543 + +- temperature: 588.0000000 + free_energy: -38.8896946 + entropy: 168.5182586 + heat_capacity: 97.2034677 + +- temperature: 590.0000000 + free_energy: -39.2270614 + entropy: 168.8483506 + heat_capacity: 97.2205112 + +- temperature: 592.0000000 + free_energy: -39.5650873 + entropy: 169.1773829 + heat_capacity: 97.2373868 + +- temperature: 594.0000000 + free_energy: -39.9037702 + entropy: 169.5053621 + heat_capacity: 97.2540969 + +- temperature: 596.0000000 + free_energy: -40.2431080 + entropy: 169.8322948 + heat_capacity: 97.2706434 + +- temperature: 598.0000000 + free_energy: -40.5830987 + entropy: 170.1581874 + heat_capacity: 97.2870286 + +- temperature: 600.0000000 + free_energy: -40.9237401 + entropy: 170.4830463 + heat_capacity: 97.3032544 + +- temperature: 602.0000000 + free_energy: -41.2650302 + entropy: 170.8068778 + heat_capacity: 97.3193231 + +- temperature: 604.0000000 + free_energy: -41.6069669 + entropy: 171.1296884 + heat_capacity: 97.3352364 + +- temperature: 606.0000000 + free_energy: -41.9495483 + entropy: 171.4514841 + heat_capacity: 97.3509966 + +- temperature: 608.0000000 + free_energy: -42.2927722 + entropy: 171.7722713 + heat_capacity: 97.3666054 + +- temperature: 610.0000000 + free_energy: -42.6366367 + entropy: 172.0920559 + heat_capacity: 97.3820648 + +- temperature: 612.0000000 + free_energy: -42.9811397 + entropy: 172.4108442 + heat_capacity: 97.3973767 + +- temperature: 614.0000000 + free_energy: -43.3262794 + entropy: 172.7286421 + heat_capacity: 97.4125430 + +- temperature: 616.0000000 + free_energy: -43.6720536 + entropy: 173.0454556 + heat_capacity: 97.4275655 + +- temperature: 618.0000000 + free_energy: -44.0184606 + entropy: 173.3612906 + heat_capacity: 97.4424459 + +- temperature: 620.0000000 + free_energy: -44.3654982 + entropy: 173.6761530 + heat_capacity: 97.4571861 + +- temperature: 622.0000000 + free_energy: -44.7131645 + entropy: 173.9900486 + heat_capacity: 97.4717878 + +- temperature: 624.0000000 + free_energy: -45.0614577 + entropy: 174.3029831 + heat_capacity: 97.4862528 + +- temperature: 626.0000000 + free_energy: -45.4103758 + entropy: 174.6149623 + heat_capacity: 97.5005826 + +- temperature: 628.0000000 + free_energy: -45.7599169 + entropy: 174.9259919 + heat_capacity: 97.5147790 + +- temperature: 630.0000000 + free_energy: -46.1100792 + entropy: 175.2360774 + heat_capacity: 97.5288437 + +- temperature: 632.0000000 + free_energy: -46.4608606 + entropy: 175.5452245 + heat_capacity: 97.5427782 + +- temperature: 634.0000000 + free_energy: -46.8122594 + entropy: 175.8534386 + heat_capacity: 97.5565841 + +- temperature: 636.0000000 + free_energy: -47.1642738 + entropy: 176.1607253 + heat_capacity: 97.5702630 + +- temperature: 638.0000000 + free_energy: -47.5169017 + entropy: 176.4670899 + heat_capacity: 97.5838165 + +- temperature: 640.0000000 + free_energy: -47.8701415 + entropy: 176.7725378 + heat_capacity: 97.5972460 + +- temperature: 642.0000000 + free_energy: -48.2239913 + entropy: 177.0770744 + heat_capacity: 97.6105530 + +- temperature: 644.0000000 + free_energy: -48.5784492 + entropy: 177.3807050 + heat_capacity: 97.6237391 + +- temperature: 646.0000000 + free_energy: -48.9335135 + entropy: 177.6834348 + heat_capacity: 97.6368057 + +- temperature: 648.0000000 + free_energy: -49.2891823 + entropy: 177.9852690 + heat_capacity: 97.6497543 + +- temperature: 650.0000000 + free_energy: -49.6454540 + entropy: 178.2862128 + heat_capacity: 97.6625861 + +- temperature: 652.0000000 + free_energy: -50.0023266 + entropy: 178.5862712 + heat_capacity: 97.6753026 + +- temperature: 654.0000000 + free_energy: -50.3597985 + entropy: 178.8854494 + heat_capacity: 97.6879053 + +- temperature: 656.0000000 + free_energy: -50.7178678 + entropy: 179.1837524 + heat_capacity: 97.7003954 + +- temperature: 658.0000000 + free_energy: -51.0765329 + entropy: 179.4811852 + heat_capacity: 97.7127742 + +- temperature: 660.0000000 + free_energy: -51.4357920 + entropy: 179.7777527 + heat_capacity: 97.7250431 + +- temperature: 662.0000000 + free_energy: -51.7956433 + entropy: 180.0734598 + heat_capacity: 97.7372034 + +- temperature: 664.0000000 + free_energy: -52.1560852 + entropy: 180.3683115 + heat_capacity: 97.7492563 + +- temperature: 666.0000000 + free_energy: -52.5171160 + entropy: 180.6623124 + heat_capacity: 97.7612032 + +- temperature: 668.0000000 + free_energy: -52.8787339 + entropy: 180.9554674 + heat_capacity: 97.7730451 + +- temperature: 670.0000000 + free_energy: -53.2409373 + entropy: 181.2477813 + heat_capacity: 97.7847834 + +- temperature: 672.0000000 + free_energy: -53.6037245 + entropy: 181.5392587 + heat_capacity: 97.7964192 + +- temperature: 674.0000000 + free_energy: -53.9670938 + entropy: 181.8299044 + heat_capacity: 97.8079537 + +- temperature: 676.0000000 + free_energy: -54.3310436 + entropy: 182.1197229 + heat_capacity: 97.8193882 + +- temperature: 678.0000000 + free_energy: -54.6955721 + entropy: 182.4087189 + heat_capacity: 97.8307236 + +- temperature: 680.0000000 + free_energy: -55.0606779 + entropy: 182.6968968 + heat_capacity: 97.8419613 + +- temperature: 682.0000000 + free_energy: -55.4263592 + entropy: 182.9842613 + heat_capacity: 97.8531022 + +- temperature: 684.0000000 + free_energy: -55.7926144 + entropy: 183.2708168 + heat_capacity: 97.8641475 + +- temperature: 686.0000000 + free_energy: -56.1594419 + entropy: 183.5565677 + heat_capacity: 97.8750983 + +- temperature: 688.0000000 + free_energy: -56.5268401 + entropy: 183.8415185 + heat_capacity: 97.8859556 + +- temperature: 690.0000000 + free_energy: -56.8948075 + entropy: 184.1256736 + heat_capacity: 97.8967206 + +- temperature: 692.0000000 + free_energy: -57.2633423 + entropy: 184.4090372 + heat_capacity: 97.9073942 + +- temperature: 694.0000000 + free_energy: -57.6324431 + entropy: 184.6916137 + heat_capacity: 97.9179774 + +- temperature: 696.0000000 + free_energy: -58.0021082 + entropy: 184.9734074 + heat_capacity: 97.9284713 + +- temperature: 698.0000000 + free_energy: -58.3723362 + entropy: 185.2544224 + heat_capacity: 97.9388769 + +- temperature: 700.0000000 + free_energy: -58.7431254 + entropy: 185.5346631 + heat_capacity: 97.9491951 + +- temperature: 702.0000000 + free_energy: -59.1144743 + entropy: 185.8141335 + heat_capacity: 97.9594270 + +- temperature: 704.0000000 + free_energy: -59.4863814 + entropy: 186.0928378 + heat_capacity: 97.9695735 + +- temperature: 706.0000000 + free_energy: -59.8588452 + entropy: 186.3707802 + heat_capacity: 97.9796355 + +- temperature: 708.0000000 + free_energy: -60.2318641 + entropy: 186.6479646 + heat_capacity: 97.9896139 + +- temperature: 710.0000000 + free_energy: -60.6054365 + entropy: 186.9243951 + heat_capacity: 97.9995097 + +- temperature: 712.0000000 + free_energy: -60.9795611 + entropy: 187.2000758 + heat_capacity: 98.0093238 + +- temperature: 714.0000000 + free_energy: -61.3542363 + entropy: 187.4750106 + heat_capacity: 98.0190571 + +- temperature: 716.0000000 + free_energy: -61.7294607 + entropy: 187.7492035 + heat_capacity: 98.0287104 + +- temperature: 718.0000000 + free_energy: -62.1052327 + entropy: 188.0226584 + heat_capacity: 98.0382847 + +- temperature: 720.0000000 + free_energy: -62.4815508 + entropy: 188.2953791 + heat_capacity: 98.0477807 + +- temperature: 722.0000000 + free_energy: -62.8584137 + entropy: 188.5673695 + heat_capacity: 98.0571994 + +- temperature: 724.0000000 + free_energy: -63.2358198 + entropy: 188.8386335 + heat_capacity: 98.0665415 + +- temperature: 726.0000000 + free_energy: -63.6137677 + entropy: 189.1091749 + heat_capacity: 98.0758079 + +- temperature: 728.0000000 + free_energy: -63.9922560 + entropy: 189.3789974 + heat_capacity: 98.0849994 + +- temperature: 730.0000000 + free_energy: -64.3712833 + entropy: 189.6481047 + heat_capacity: 98.0941168 + +- temperature: 732.0000000 + free_energy: -64.7508480 + entropy: 189.9165006 + heat_capacity: 98.1031609 + +- temperature: 734.0000000 + free_energy: -65.1309488 + entropy: 190.1841888 + heat_capacity: 98.1121325 + +- temperature: 736.0000000 + free_energy: -65.5115843 + entropy: 190.4511729 + heat_capacity: 98.1210323 + +- temperature: 738.0000000 + free_energy: -65.8927530 + entropy: 190.7174565 + heat_capacity: 98.1298611 + +- temperature: 740.0000000 + free_energy: -66.2744536 + entropy: 190.9830432 + heat_capacity: 98.1386196 + +- temperature: 742.0000000 + free_energy: -66.6566847 + entropy: 191.2479367 + heat_capacity: 98.1473086 + +- temperature: 744.0000000 + free_energy: -67.0394449 + entropy: 191.5121404 + heat_capacity: 98.1559289 + +- temperature: 746.0000000 + free_energy: -67.4227328 + entropy: 191.7756579 + heat_capacity: 98.1644811 + +- temperature: 748.0000000 + free_energy: -67.8065471 + entropy: 192.0384927 + heat_capacity: 98.1729659 + +- temperature: 750.0000000 + free_energy: -68.1908863 + entropy: 192.3006482 + heat_capacity: 98.1813841 + +- temperature: 752.0000000 + free_energy: -68.5757492 + entropy: 192.5621279 + heat_capacity: 98.1897364 + +- temperature: 754.0000000 + free_energy: -68.9611344 + entropy: 192.8229351 + heat_capacity: 98.1980234 + +- temperature: 756.0000000 + free_energy: -69.3470405 + entropy: 193.0830734 + heat_capacity: 98.2062457 + +- temperature: 758.0000000 + free_energy: -69.7334663 + entropy: 193.3425460 + heat_capacity: 98.2144042 + +- temperature: 760.0000000 + free_energy: -70.1204103 + entropy: 193.6013563 + heat_capacity: 98.2224994 + +- temperature: 762.0000000 + free_energy: -70.5078712 + entropy: 193.8595076 + heat_capacity: 98.2305320 + +- temperature: 764.0000000 + free_energy: -70.8958479 + entropy: 194.1170033 + heat_capacity: 98.2385026 + +- temperature: 766.0000000 + free_energy: -71.2843388 + entropy: 194.3738464 + heat_capacity: 98.2464118 + +- temperature: 768.0000000 + free_energy: -71.6733428 + entropy: 194.6300404 + heat_capacity: 98.2542604 + +- temperature: 770.0000000 + free_energy: -72.0628586 + entropy: 194.8855884 + heat_capacity: 98.2620488 + +- temperature: 772.0000000 + free_energy: -72.4528847 + entropy: 195.1404937 + heat_capacity: 98.2697777 + +- temperature: 774.0000000 + free_energy: -72.8434201 + entropy: 195.3947593 + heat_capacity: 98.2774478 + +- temperature: 776.0000000 + free_energy: -73.2344634 + entropy: 195.6483885 + heat_capacity: 98.2850595 + +- temperature: 778.0000000 + free_energy: -73.6260132 + entropy: 195.9013844 + heat_capacity: 98.2926136 + +- temperature: 780.0000000 + free_energy: -74.0180685 + entropy: 196.1537500 + heat_capacity: 98.3001105 + +- temperature: 782.0000000 + free_energy: -74.4106278 + entropy: 196.4054885 + heat_capacity: 98.3075509 + +- temperature: 784.0000000 + free_energy: -74.8036900 + entropy: 196.6566030 + heat_capacity: 98.3149352 + +- temperature: 786.0000000 + free_energy: -75.1972538 + entropy: 196.9070964 + heat_capacity: 98.3222642 + +- temperature: 788.0000000 + free_energy: -75.5913180 + entropy: 197.1569717 + heat_capacity: 98.3295382 + +- temperature: 790.0000000 + free_energy: -75.9858813 + entropy: 197.4062321 + heat_capacity: 98.3367580 + +- temperature: 792.0000000 + free_energy: -76.3809425 + entropy: 197.6548804 + heat_capacity: 98.3439239 + +- temperature: 794.0000000 + free_energy: -76.7765004 + entropy: 197.9029195 + heat_capacity: 98.3510365 + +- temperature: 796.0000000 + free_energy: -77.1725538 + entropy: 198.1503525 + heat_capacity: 98.3580964 + +- temperature: 798.0000000 + free_energy: -77.5691014 + entropy: 198.3971823 + heat_capacity: 98.3651041 + +- temperature: 800.0000000 + free_energy: -77.9661421 + entropy: 198.6434117 + heat_capacity: 98.3720601 + +- temperature: 802.0000000 + free_energy: -78.3636747 + entropy: 198.8890435 + heat_capacity: 98.3789649 + +- temperature: 804.0000000 + free_energy: -78.7616979 + entropy: 199.1340808 + heat_capacity: 98.3858189 + +- temperature: 806.0000000 + free_energy: -79.1602106 + entropy: 199.3785262 + heat_capacity: 98.3926227 + +- temperature: 808.0000000 + free_energy: -79.5592116 + entropy: 199.6223826 + heat_capacity: 98.3993769 + +- temperature: 810.0000000 + free_energy: -79.9586997 + entropy: 199.8656527 + heat_capacity: 98.4060817 + +- temperature: 812.0000000 + free_energy: -80.3586738 + entropy: 200.1083394 + heat_capacity: 98.4127378 + +- temperature: 814.0000000 + free_energy: -80.7591327 + entropy: 200.3504455 + heat_capacity: 98.4193456 + +- temperature: 816.0000000 + free_energy: -81.1600752 + entropy: 200.5919735 + heat_capacity: 98.4259056 + +- temperature: 818.0000000 + free_energy: -81.5615002 + entropy: 200.8329263 + heat_capacity: 98.4324182 + +- temperature: 820.0000000 + free_energy: -81.9634065 + entropy: 201.0733065 + heat_capacity: 98.4388838 + +- temperature: 822.0000000 + free_energy: -82.3657931 + entropy: 201.3131169 + heat_capacity: 98.4453030 + +- temperature: 824.0000000 + free_energy: -82.7686586 + entropy: 201.5523600 + heat_capacity: 98.4516762 + +- temperature: 826.0000000 + free_energy: -83.1720021 + entropy: 201.7910385 + heat_capacity: 98.4580037 + +- temperature: 828.0000000 + free_energy: -83.5758224 + entropy: 202.0291550 + heat_capacity: 98.4642861 + +- temperature: 830.0000000 + free_energy: -83.9801184 + entropy: 202.2667122 + heat_capacity: 98.4705238 + +- temperature: 832.0000000 + free_energy: -84.3848889 + entropy: 202.5037126 + heat_capacity: 98.4767171 + +- temperature: 834.0000000 + free_energy: -84.7901328 + entropy: 202.7401588 + heat_capacity: 98.4828666 + +- temperature: 836.0000000 + free_energy: -85.1958492 + entropy: 202.9760534 + heat_capacity: 98.4889725 + +- temperature: 838.0000000 + free_energy: -85.6020367 + entropy: 203.2113988 + heat_capacity: 98.4950354 + +- temperature: 840.0000000 + free_energy: -86.0086944 + entropy: 203.4461976 + heat_capacity: 98.5010557 + +- temperature: 842.0000000 + free_energy: -86.4158211 + entropy: 203.6804523 + heat_capacity: 98.5070336 + +- temperature: 844.0000000 + free_energy: -86.8234158 + entropy: 203.9141653 + heat_capacity: 98.5129697 + +- temperature: 846.0000000 + free_energy: -87.2314774 + entropy: 204.1473392 + heat_capacity: 98.5188642 + +- temperature: 848.0000000 + free_energy: -87.6400048 + entropy: 204.3799764 + heat_capacity: 98.5247177 + +- temperature: 850.0000000 + free_energy: -88.0489970 + entropy: 204.6120792 + heat_capacity: 98.5305304 + +- temperature: 852.0000000 + free_energy: -88.4584528 + entropy: 204.8436502 + heat_capacity: 98.5363028 + +- temperature: 854.0000000 + free_energy: -88.8683712 + entropy: 205.0746918 + heat_capacity: 98.5420352 + +- temperature: 856.0000000 + free_energy: -89.2787512 + entropy: 205.3052062 + heat_capacity: 98.5477280 + +- temperature: 858.0000000 + free_energy: -89.6895917 + entropy: 205.5351960 + heat_capacity: 98.5533816 + +- temperature: 860.0000000 + free_energy: -90.1008916 + entropy: 205.7646633 + heat_capacity: 98.5589962 + +- temperature: 862.0000000 + free_energy: -90.5126500 + entropy: 205.9936107 + heat_capacity: 98.5645723 + +- temperature: 864.0000000 + free_energy: -90.9248657 + entropy: 206.2220403 + heat_capacity: 98.5701103 + +- temperature: 866.0000000 + free_energy: -91.3375378 + entropy: 206.4499546 + heat_capacity: 98.5756104 + +- temperature: 868.0000000 + free_energy: -91.7506652 + entropy: 206.6773557 + heat_capacity: 98.5810730 + +- temperature: 870.0000000 + free_energy: -92.1642469 + entropy: 206.9042460 + heat_capacity: 98.5864984 + +- temperature: 872.0000000 + free_energy: -92.5782819 + entropy: 207.1306277 + heat_capacity: 98.5918870 + +- temperature: 874.0000000 + free_energy: -92.9927691 + entropy: 207.3565031 + heat_capacity: 98.5972391 + +- temperature: 876.0000000 + free_energy: -93.4077075 + entropy: 207.5818744 + heat_capacity: 98.6025551 + +- temperature: 878.0000000 + free_energy: -93.8230962 + entropy: 207.8067438 + heat_capacity: 98.6078352 + +- temperature: 880.0000000 + free_energy: -94.2389342 + entropy: 208.0311135 + heat_capacity: 98.6130798 + +- temperature: 882.0000000 + free_energy: -94.6552204 + entropy: 208.2549858 + heat_capacity: 98.6182892 + +- temperature: 884.0000000 + free_energy: -95.0719538 + entropy: 208.4783627 + heat_capacity: 98.6234637 + +- temperature: 886.0000000 + free_energy: -95.4891335 + entropy: 208.7012465 + heat_capacity: 98.6286037 + +- temperature: 888.0000000 + free_energy: -95.9067585 + entropy: 208.9236393 + heat_capacity: 98.6337093 + +- temperature: 890.0000000 + free_energy: -96.3248277 + entropy: 209.1455432 + heat_capacity: 98.6387810 + +- temperature: 892.0000000 + free_energy: -96.7433403 + entropy: 209.3669604 + heat_capacity: 98.6438190 + +- temperature: 894.0000000 + free_energy: -97.1622952 + entropy: 209.5878929 + heat_capacity: 98.6488237 + +- temperature: 896.0000000 + free_energy: -97.5816916 + entropy: 209.8083428 + heat_capacity: 98.6537953 + +- temperature: 898.0000000 + free_energy: -98.0015283 + entropy: 210.0283123 + heat_capacity: 98.6587340 + +- temperature: 900.0000000 + free_energy: -98.4218045 + entropy: 210.2478034 + heat_capacity: 98.6636403 + +- temperature: 902.0000000 + free_energy: -98.8425192 + entropy: 210.4668181 + heat_capacity: 98.6685144 + +- temperature: 904.0000000 + free_energy: -99.2636714 + entropy: 210.6853584 + heat_capacity: 98.6733565 + +- temperature: 906.0000000 + free_energy: -99.6852603 + entropy: 210.9034265 + heat_capacity: 98.6781670 + +- temperature: 908.0000000 + free_energy: -100.1072848 + entropy: 211.1210243 + heat_capacity: 98.6829460 + +- temperature: 910.0000000 + free_energy: -100.5297441 + entropy: 211.3381538 + heat_capacity: 98.6876940 + +- temperature: 912.0000000 + free_energy: -100.9526371 + entropy: 211.5548170 + heat_capacity: 98.6924111 + +- temperature: 914.0000000 + free_energy: -101.3759630 + entropy: 211.7710159 + heat_capacity: 98.6970976 + +- temperature: 916.0000000 + free_energy: -101.7997209 + entropy: 211.9867524 + heat_capacity: 98.7017539 + +- temperature: 918.0000000 + free_energy: -102.2239097 + entropy: 212.2020286 + heat_capacity: 98.7063800 + +- temperature: 920.0000000 + free_energy: -102.6485287 + entropy: 212.4168462 + heat_capacity: 98.7109764 + +- temperature: 922.0000000 + free_energy: -103.0735768 + entropy: 212.6312074 + heat_capacity: 98.7155432 + +- temperature: 924.0000000 + free_energy: -103.4990532 + entropy: 212.8451139 + heat_capacity: 98.7200807 + +- temperature: 926.0000000 + free_energy: -103.9249570 + entropy: 213.0585677 + heat_capacity: 98.7245892 + +- temperature: 928.0000000 + free_energy: -104.3512872 + entropy: 213.2715706 + heat_capacity: 98.7290689 + +- temperature: 930.0000000 + free_energy: -104.7780430 + entropy: 213.4841246 + heat_capacity: 98.7335200 + +- temperature: 932.0000000 + free_energy: -105.2052234 + entropy: 213.6962315 + heat_capacity: 98.7379428 + +- temperature: 934.0000000 + free_energy: -105.6328276 + entropy: 213.9078932 + heat_capacity: 98.7423376 + +- temperature: 936.0000000 + free_energy: -106.0608547 + entropy: 214.1191115 + heat_capacity: 98.7467045 + +- temperature: 938.0000000 + free_energy: -106.4893037 + entropy: 214.3298883 + heat_capacity: 98.7510438 + +- temperature: 940.0000000 + free_energy: -106.9181739 + entropy: 214.5402253 + heat_capacity: 98.7553558 + +- temperature: 942.0000000 + free_energy: -107.3474644 + entropy: 214.7501245 + heat_capacity: 98.7596406 + +- temperature: 944.0000000 + free_energy: -107.7771741 + entropy: 214.9595875 + heat_capacity: 98.7638984 + +- temperature: 946.0000000 + free_energy: -108.2073024 + entropy: 215.1686162 + heat_capacity: 98.7681296 + +- temperature: 948.0000000 + free_energy: -108.6378483 + entropy: 215.3772123 + heat_capacity: 98.7723344 + +- temperature: 950.0000000 + free_energy: -109.0688110 + entropy: 215.5853776 + heat_capacity: 98.7765128 + +- temperature: 952.0000000 + free_energy: -109.5001895 + entropy: 215.7931140 + heat_capacity: 98.7806653 + +- temperature: 954.0000000 + free_energy: -109.9319831 + entropy: 216.0004230 + heat_capacity: 98.7847919 + +- temperature: 956.0000000 + free_energy: -110.3641909 + entropy: 216.2073066 + heat_capacity: 98.7888929 + +- temperature: 958.0000000 + free_energy: -110.7968121 + entropy: 216.4137663 + heat_capacity: 98.7929686 + +- temperature: 960.0000000 + free_energy: -111.2298457 + entropy: 216.6198039 + heat_capacity: 98.7970190 + +- temperature: 962.0000000 + free_energy: -111.6632910 + entropy: 216.8254211 + heat_capacity: 98.8010445 + +- temperature: 964.0000000 + free_energy: -112.0971471 + entropy: 217.0306196 + heat_capacity: 98.8050452 + +- temperature: 966.0000000 + free_energy: -112.5314132 + entropy: 217.2354011 + heat_capacity: 98.8090213 + +- temperature: 968.0000000 + free_energy: -112.9660885 + entropy: 217.4397672 + heat_capacity: 98.8129731 + +- temperature: 970.0000000 + free_energy: -113.4011720 + entropy: 217.6437197 + heat_capacity: 98.8169007 + +- temperature: 972.0000000 + free_energy: -113.8366631 + entropy: 217.8472601 + heat_capacity: 98.8208043 + +- temperature: 974.0000000 + free_energy: -114.2725608 + entropy: 218.0503902 + heat_capacity: 98.8246841 + +- temperature: 976.0000000 + free_energy: -114.7088644 + entropy: 218.2531116 + heat_capacity: 98.8285404 + +- temperature: 978.0000000 + free_energy: -115.1455730 + entropy: 218.4554258 + heat_capacity: 98.8323732 + +- temperature: 980.0000000 + free_energy: -115.5826858 + entropy: 218.6573345 + heat_capacity: 98.8361828 + +- temperature: 982.0000000 + free_energy: -116.0202020 + entropy: 218.8588393 + heat_capacity: 98.8399695 + +- temperature: 984.0000000 + free_energy: -116.4581209 + entropy: 219.0599418 + heat_capacity: 98.8437332 + +- temperature: 986.0000000 + free_energy: -116.8964415 + entropy: 219.2606436 + heat_capacity: 98.8474743 + +- temperature: 988.0000000 + free_energy: -117.3351632 + entropy: 219.4609463 + heat_capacity: 98.8511930 + +- temperature: 990.0000000 + free_energy: -117.7742851 + entropy: 219.6608514 + heat_capacity: 98.8548893 + +- temperature: 992.0000000 + free_energy: -118.2138063 + entropy: 219.8603605 + heat_capacity: 98.8585636 + +- temperature: 994.0000000 + free_energy: -118.6537262 + entropy: 220.0594751 + heat_capacity: 98.8622158 + +- temperature: 996.0000000 + free_energy: -119.0940440 + entropy: 220.2581969 + heat_capacity: 98.8658464 + +- temperature: 998.0000000 + free_energy: -119.5347588 + entropy: 220.4565272 + heat_capacity: 98.8694553 + +- temperature: 1000.0000000 + free_energy: -119.9758698 + entropy: 220.6544678 + heat_capacity: 98.8730428 + +- temperature: 1002.0000000 + free_energy: -120.4173764 + entropy: 220.8520199 + heat_capacity: 98.8766090 + +- temperature: 1004.0000000 + free_energy: -120.8592776 + entropy: 221.0491853 + heat_capacity: 98.8801541 + +- temperature: 1006.0000000 + free_energy: -121.3015729 + entropy: 221.2459653 + heat_capacity: 98.8836784 + +- temperature: 1008.0000000 + free_energy: -121.7442612 + entropy: 221.4423614 + heat_capacity: 98.8871818 + +- temperature: 1010.0000000 + free_energy: -122.1873420 + entropy: 221.6383752 + heat_capacity: 98.8906647 + +- temperature: 1012.0000000 + free_energy: -122.6308145 + entropy: 221.8340081 + heat_capacity: 98.8941271 + +- temperature: 1014.0000000 + free_energy: -123.0746778 + entropy: 222.0292616 + heat_capacity: 98.8975693 + +- temperature: 1016.0000000 + free_energy: -123.5189313 + entropy: 222.2241371 + heat_capacity: 98.9009913 + +- temperature: 1018.0000000 + free_energy: -123.9635741 + entropy: 222.4186360 + heat_capacity: 98.9043933 + +- temperature: 1020.0000000 + free_energy: -124.4086056 + entropy: 222.6127599 + heat_capacity: 98.9077756 + +- temperature: 1022.0000000 + free_energy: -124.8540249 + entropy: 222.8065101 + heat_capacity: 98.9111382 + +- temperature: 1024.0000000 + free_energy: -125.2998314 + entropy: 222.9998881 + heat_capacity: 98.9144813 + +- temperature: 1026.0000000 + free_energy: -125.7460242 + entropy: 223.1928953 + heat_capacity: 98.9178050 + +- temperature: 1028.0000000 + free_energy: -126.1926027 + entropy: 223.3855331 + heat_capacity: 98.9211096 + +- temperature: 1030.0000000 + free_energy: -126.6395661 + entropy: 223.5778028 + heat_capacity: 98.9243950 + +- temperature: 1032.0000000 + free_energy: -127.0869137 + entropy: 223.7697059 + heat_capacity: 98.9276616 + +- temperature: 1034.0000000 + free_energy: -127.5346447 + entropy: 223.9612438 + heat_capacity: 98.9309094 + +- temperature: 1036.0000000 + free_energy: -127.9827584 + entropy: 224.1524178 + heat_capacity: 98.9341385 + +- temperature: 1038.0000000 + free_energy: -128.4312541 + entropy: 224.3432294 + heat_capacity: 98.9373492 + +- temperature: 1040.0000000 + free_energy: -128.8801311 + entropy: 224.5336797 + heat_capacity: 98.9405416 + +- temperature: 1042.0000000 + free_energy: -129.3293886 + entropy: 224.7237703 + heat_capacity: 98.9437157 + +- temperature: 1044.0000000 + free_energy: -129.7790259 + entropy: 224.9135025 + heat_capacity: 98.9468718 + +- temperature: 1046.0000000 + free_energy: -130.2290424 + entropy: 225.1028776 + heat_capacity: 98.9500099 + +- temperature: 1048.0000000 + free_energy: -130.6794372 + entropy: 225.2918969 + heat_capacity: 98.9531303 + +- temperature: 1050.0000000 + free_energy: -131.1302097 + entropy: 225.4805617 + heat_capacity: 98.9562330 + +- temperature: 1052.0000000 + free_energy: -131.5813592 + entropy: 225.6688734 + heat_capacity: 98.9593181 + +- temperature: 1054.0000000 + free_energy: -132.0328850 + entropy: 225.8568333 + heat_capacity: 98.9623859 + +- temperature: 1056.0000000 + free_energy: -132.4847863 + entropy: 226.0444427 + heat_capacity: 98.9654364 + +- temperature: 1058.0000000 + free_energy: -132.9370625 + entropy: 226.2317028 + heat_capacity: 98.9684698 + +- temperature: 1060.0000000 + free_energy: -133.3897129 + entropy: 226.4186150 + heat_capacity: 98.9714861 + +- temperature: 1062.0000000 + free_energy: -133.8427367 + entropy: 226.6051806 + heat_capacity: 98.9744856 + +- temperature: 1064.0000000 + free_energy: -134.2961334 + entropy: 226.7914007 + heat_capacity: 98.9774683 + +- temperature: 1066.0000000 + free_energy: -134.7499021 + entropy: 226.9772767 + heat_capacity: 98.9804344 + +- temperature: 1068.0000000 + free_energy: -135.2040423 + entropy: 227.1628099 + heat_capacity: 98.9833840 + +- temperature: 1070.0000000 + free_energy: -135.6585531 + entropy: 227.3480014 + heat_capacity: 98.9863172 + +- temperature: 1072.0000000 + free_energy: -136.1134340 + entropy: 227.5328526 + heat_capacity: 98.9892341 + +- temperature: 1074.0000000 + free_energy: -136.5686843 + entropy: 227.7173647 + heat_capacity: 98.9921349 + +- temperature: 1076.0000000 + free_energy: -137.0243033 + entropy: 227.9015388 + heat_capacity: 98.9950196 + +- temperature: 1078.0000000 + free_energy: -137.4802902 + entropy: 228.0853763 + heat_capacity: 98.9978885 + +- temperature: 1080.0000000 + free_energy: -137.9366446 + entropy: 228.2688783 + heat_capacity: 99.0007415 + +- temperature: 1082.0000000 + free_energy: -138.3933655 + entropy: 228.4520461 + heat_capacity: 99.0035789 + +- temperature: 1084.0000000 + free_energy: -138.8504525 + entropy: 228.6348809 + heat_capacity: 99.0064007 + +- temperature: 1086.0000000 + free_energy: -139.3079048 + entropy: 228.8173838 + heat_capacity: 99.0092071 + +- temperature: 1088.0000000 + free_energy: -139.7657218 + entropy: 228.9995561 + heat_capacity: 99.0119981 + +- temperature: 1090.0000000 + free_energy: -140.2239028 + entropy: 229.1813989 + heat_capacity: 99.0147739 + +- temperature: 1092.0000000 + free_energy: -140.6824472 + entropy: 229.3629134 + heat_capacity: 99.0175346 + +- temperature: 1094.0000000 + free_energy: -141.1413543 + entropy: 229.5441009 + heat_capacity: 99.0202802 + +- temperature: 1096.0000000 + free_energy: -141.6006234 + entropy: 229.7249624 + heat_capacity: 99.0230110 + +- temperature: 1098.0000000 + free_energy: -142.0602539 + entropy: 229.9054991 + heat_capacity: 99.0257270 + +- temperature: 1100.0000000 + free_energy: -142.5202452 + entropy: 230.0857122 + heat_capacity: 99.0284283 + +- temperature: 1102.0000000 + free_energy: -142.9805965 + entropy: 230.2656029 + heat_capacity: 99.0311150 + +- temperature: 1104.0000000 + free_energy: -143.4413074 + entropy: 230.4451722 + heat_capacity: 99.0337873 + +- temperature: 1106.0000000 + free_energy: -143.9023770 + entropy: 230.6244213 + heat_capacity: 99.0364451 + +- temperature: 1108.0000000 + free_energy: -144.3638048 + entropy: 230.8033514 + heat_capacity: 99.0390887 + +- temperature: 1110.0000000 + free_energy: -144.8255902 + entropy: 230.9819635 + heat_capacity: 99.0417182 + +- temperature: 1112.0000000 + free_energy: -145.2877325 + entropy: 231.1602588 + heat_capacity: 99.0443336 + +- temperature: 1114.0000000 + free_energy: -145.7502310 + entropy: 231.3382385 + heat_capacity: 99.0469350 + +- temperature: 1116.0000000 + free_energy: -146.2130852 + entropy: 231.5159035 + heat_capacity: 99.0495225 + +- temperature: 1118.0000000 + free_energy: -146.6762944 + entropy: 231.6932550 + heat_capacity: 99.0520963 + +- temperature: 1120.0000000 + free_energy: -147.1398580 + entropy: 231.8702942 + heat_capacity: 99.0546564 + +- temperature: 1122.0000000 + free_energy: -147.6037754 + entropy: 232.0470220 + heat_capacity: 99.0572029 + +- temperature: 1124.0000000 + free_energy: -148.0680459 + entropy: 232.2234397 + heat_capacity: 99.0597360 + +- temperature: 1126.0000000 + free_energy: -148.5326690 + entropy: 232.3995481 + heat_capacity: 99.0622556 + +- temperature: 1128.0000000 + free_energy: -148.9976439 + entropy: 232.5753486 + heat_capacity: 99.0647620 + +- temperature: 1130.0000000 + free_energy: -149.4629702 + entropy: 232.7508420 + heat_capacity: 99.0672552 + +- temperature: 1132.0000000 + free_energy: -149.9286471 + entropy: 232.9260295 + heat_capacity: 99.0697352 + +- temperature: 1134.0000000 + free_energy: -150.3946741 + entropy: 233.1009121 + heat_capacity: 99.0722023 + +- temperature: 1136.0000000 + free_energy: -150.8610505 + entropy: 233.2754908 + heat_capacity: 99.0746564 + +- temperature: 1138.0000000 + free_energy: -151.3277758 + entropy: 233.4497668 + heat_capacity: 99.0770977 + +- temperature: 1140.0000000 + free_energy: -151.7948494 + entropy: 233.6237411 + heat_capacity: 99.0795263 + +- temperature: 1142.0000000 + free_energy: -152.2622706 + entropy: 233.7974146 + heat_capacity: 99.0819422 + +- temperature: 1144.0000000 + free_energy: -152.7300388 + entropy: 233.9707885 + heat_capacity: 99.0843455 + +- temperature: 1146.0000000 + free_energy: -153.1981535 + entropy: 234.1438637 + heat_capacity: 99.0867364 + +- temperature: 1148.0000000 + free_energy: -153.6666141 + entropy: 234.3166413 + heat_capacity: 99.0891149 + +- temperature: 1150.0000000 + free_energy: -154.1354199 + entropy: 234.4891223 + heat_capacity: 99.0914810 + +- temperature: 1152.0000000 + free_energy: -154.6045704 + entropy: 234.6613077 + heat_capacity: 99.0938349 + +- temperature: 1154.0000000 + free_energy: -155.0740649 + entropy: 234.8331985 + heat_capacity: 99.0961767 + +- temperature: 1156.0000000 + free_energy: -155.5439030 + entropy: 235.0047956 + heat_capacity: 99.0985064 + +- temperature: 1158.0000000 + free_energy: -156.0140839 + entropy: 235.1761002 + heat_capacity: 99.1008242 + +- temperature: 1160.0000000 + free_energy: -156.4846072 + entropy: 235.3471132 + heat_capacity: 99.1031301 + +- temperature: 1162.0000000 + free_energy: -156.9554722 + entropy: 235.5178355 + heat_capacity: 99.1054241 + +- temperature: 1164.0000000 + free_energy: -157.4266783 + entropy: 235.6882681 + heat_capacity: 99.1077064 + +- temperature: 1166.0000000 + free_energy: -157.8982251 + entropy: 235.8584121 + heat_capacity: 99.1099771 + +- temperature: 1168.0000000 + free_energy: -158.3701118 + entropy: 236.0282684 + heat_capacity: 99.1122362 + +- temperature: 1170.0000000 + free_energy: -158.8423380 + entropy: 236.1978379 + heat_capacity: 99.1144838 + +- temperature: 1172.0000000 + free_energy: -159.3149030 + entropy: 236.3671216 + heat_capacity: 99.1167200 + +- temperature: 1174.0000000 + free_energy: -159.7878063 + entropy: 236.5361205 + heat_capacity: 99.1189448 + +- temperature: 1176.0000000 + free_energy: -160.2610473 + entropy: 236.7048355 + heat_capacity: 99.1211584 + +- temperature: 1178.0000000 + free_energy: -160.7346254 + entropy: 236.8732676 + heat_capacity: 99.1233608 + +- temperature: 1180.0000000 + free_energy: -161.2085401 + entropy: 237.0414177 + heat_capacity: 99.1255520 + +- temperature: 1182.0000000 + free_energy: -161.6827909 + entropy: 237.2092868 + heat_capacity: 99.1277323 + +- temperature: 1184.0000000 + free_energy: -162.1573771 + entropy: 237.3768757 + heat_capacity: 99.1299016 + +- temperature: 1186.0000000 + free_energy: -162.6322982 + entropy: 237.5441854 + heat_capacity: 99.1320599 + +- temperature: 1188.0000000 + free_energy: -163.1075537 + entropy: 237.7112168 + heat_capacity: 99.1342075 + +- temperature: 1190.0000000 + free_energy: -163.5831429 + entropy: 237.8779709 + heat_capacity: 99.1363443 + +- temperature: 1192.0000000 + free_energy: -164.0590654 + entropy: 238.0444485 + heat_capacity: 99.1384705 + +- temperature: 1194.0000000 + free_energy: -164.5353205 + entropy: 238.2106506 + heat_capacity: 99.1405860 + +- temperature: 1196.0000000 + free_energy: -165.0119078 + entropy: 238.3765781 + heat_capacity: 99.1426910 + +- temperature: 1198.0000000 + free_energy: -165.4888266 + entropy: 238.5422318 + heat_capacity: 99.1447856 + +- temperature: 1200.0000000 + free_energy: -165.9660765 + entropy: 238.7076128 + heat_capacity: 99.1468697 + +- temperature: 1202.0000000 + free_energy: -166.4436569 + entropy: 238.8727217 + heat_capacity: 99.1489435 + +- temperature: 1204.0000000 + free_energy: -166.9215672 + entropy: 239.0375596 + heat_capacity: 99.1510071 + +- temperature: 1206.0000000 + free_energy: -167.3998070 + entropy: 239.2021273 + heat_capacity: 99.1530605 + +- temperature: 1208.0000000 + free_energy: -167.8783756 + entropy: 239.3664258 + heat_capacity: 99.1551037 + +- temperature: 1210.0000000 + free_energy: -168.3572725 + entropy: 239.5304558 + heat_capacity: 99.1571369 + +- temperature: 1212.0000000 + free_energy: -168.8364972 + entropy: 239.6942183 + heat_capacity: 99.1591601 + +- temperature: 1214.0000000 + free_energy: -169.3160492 + entropy: 239.8577140 + heat_capacity: 99.1611734 + +- temperature: 1216.0000000 + free_energy: -169.7959279 + entropy: 240.0209440 + heat_capacity: 99.1631768 + +- temperature: 1218.0000000 + free_energy: -170.2761328 + entropy: 240.1839090 + heat_capacity: 99.1651704 + +- temperature: 1220.0000000 + free_energy: -170.7566633 + entropy: 240.3466099 + heat_capacity: 99.1671543 + +- temperature: 1222.0000000 + free_energy: -171.2375190 + entropy: 240.5090475 + heat_capacity: 99.1691285 + +- temperature: 1224.0000000 + free_energy: -171.7186994 + entropy: 240.6712227 + heat_capacity: 99.1710931 + +- temperature: 1226.0000000 + free_energy: -172.2002038 + entropy: 240.8331363 + heat_capacity: 99.1730482 + +- temperature: 1228.0000000 + free_energy: -172.6820317 + entropy: 240.9947892 + heat_capacity: 99.1749937 + +- temperature: 1230.0000000 + free_energy: -173.1641827 + entropy: 241.1561822 + heat_capacity: 99.1769299 + +- temperature: 1232.0000000 + free_energy: -173.6466563 + entropy: 241.3173161 + heat_capacity: 99.1788567 + +- temperature: 1234.0000000 + free_energy: -174.1294518 + entropy: 241.4781917 + heat_capacity: 99.1807742 + +- temperature: 1236.0000000 + free_energy: -174.6125689 + entropy: 241.6388099 + heat_capacity: 99.1826824 + +- temperature: 1238.0000000 + free_energy: -175.0960069 + entropy: 241.7991715 + heat_capacity: 99.1845815 + +- temperature: 1240.0000000 + free_energy: -175.5797654 + entropy: 241.9592773 + heat_capacity: 99.1864714 + +- temperature: 1242.0000000 + free_energy: -176.0638438 + entropy: 242.1191282 + heat_capacity: 99.1883523 + +- temperature: 1244.0000000 + free_energy: -176.5482417 + entropy: 242.2787248 + heat_capacity: 99.1902241 + +- temperature: 1246.0000000 + free_energy: -177.0329586 + entropy: 242.4380681 + heat_capacity: 99.1920870 + +- temperature: 1248.0000000 + free_energy: -177.5179938 + entropy: 242.5971587 + heat_capacity: 99.1939410 + +- temperature: 1250.0000000 + free_energy: -178.0033470 + entropy: 242.7559976 + heat_capacity: 99.1957862 + +- temperature: 1252.0000000 + free_energy: -178.4890177 + entropy: 242.9145855 + heat_capacity: 99.1976226 + +- temperature: 1254.0000000 + free_energy: -178.9750052 + entropy: 243.0729232 + heat_capacity: 99.1994503 + +- temperature: 1256.0000000 + free_energy: -179.4613092 + entropy: 243.2310114 + heat_capacity: 99.2012693 + +- temperature: 1258.0000000 + free_energy: -179.9479291 + entropy: 243.3888511 + heat_capacity: 99.2030796 + +- temperature: 1260.0000000 + free_energy: -180.4348644 + entropy: 243.5464428 + heat_capacity: 99.2048815 + +- temperature: 1262.0000000 + free_energy: -180.9221147 + entropy: 243.7037874 + heat_capacity: 99.2066748 + +- temperature: 1264.0000000 + free_energy: -181.4096794 + entropy: 243.8608858 + heat_capacity: 99.2084596 + +- temperature: 1266.0000000 + free_energy: -181.8975581 + entropy: 244.0177385 + heat_capacity: 99.2102361 + +- temperature: 1268.0000000 + free_energy: -182.3857502 + entropy: 244.1743465 + heat_capacity: 99.2120042 + +- temperature: 1270.0000000 + free_energy: -182.8742553 + entropy: 244.3307104 + heat_capacity: 99.2137640 + +- temperature: 1272.0000000 + free_energy: -183.3630729 + entropy: 244.4868310 + heat_capacity: 99.2155155 + +- temperature: 1274.0000000 + free_energy: -183.8522025 + entropy: 244.6427091 + heat_capacity: 99.2172589 + +- temperature: 1276.0000000 + free_energy: -184.3416436 + entropy: 244.7983454 + heat_capacity: 99.2189941 + +- temperature: 1278.0000000 + free_energy: -184.8313957 + entropy: 244.9537407 + heat_capacity: 99.2207213 + +- temperature: 1280.0000000 + free_energy: -185.3214584 + entropy: 245.1088957 + heat_capacity: 99.2224403 + +- temperature: 1282.0000000 + free_energy: -185.8118311 + entropy: 245.2638111 + heat_capacity: 99.2241514 + +- temperature: 1284.0000000 + free_energy: -186.3025134 + entropy: 245.4184876 + heat_capacity: 99.2258546 + +- temperature: 1286.0000000 + free_energy: -186.7935049 + entropy: 245.5729261 + heat_capacity: 99.2275498 + +- temperature: 1288.0000000 + free_energy: -187.2848050 + entropy: 245.7271272 + heat_capacity: 99.2292373 + +- temperature: 1290.0000000 + free_energy: -187.7764133 + entropy: 245.8810917 + heat_capacity: 99.2309169 + +- temperature: 1292.0000000 + free_energy: -188.2683292 + entropy: 246.0348202 + heat_capacity: 99.2325887 + +- temperature: 1294.0000000 + free_energy: -188.7605524 + entropy: 246.1883136 + heat_capacity: 99.2342529 + +- temperature: 1296.0000000 + free_energy: -189.2530823 + entropy: 246.3415724 + heat_capacity: 99.2359094 + +- temperature: 1298.0000000 + free_energy: -189.7459185 + entropy: 246.4945975 + heat_capacity: 99.2375583 + +- temperature: 1300.0000000 + free_energy: -190.2390605 + entropy: 246.6473895 + heat_capacity: 99.2391996 + +- temperature: 1302.0000000 + free_energy: -190.7325079 + entropy: 246.7999491 + heat_capacity: 99.2408335 + +- temperature: 1304.0000000 + free_energy: -191.2262602 + entropy: 246.9522771 + heat_capacity: 99.2424598 + +- temperature: 1306.0000000 + free_energy: -191.7203169 + entropy: 247.1043741 + heat_capacity: 99.2440787 + +- temperature: 1308.0000000 + free_energy: -192.2146775 + entropy: 247.2562408 + heat_capacity: 99.2456903 + +- temperature: 1310.0000000 + free_energy: -192.7093417 + entropy: 247.4078779 + heat_capacity: 99.2472945 + +- temperature: 1312.0000000 + free_energy: -193.2043089 + entropy: 247.5592862 + heat_capacity: 99.2488914 + +- temperature: 1314.0000000 + free_energy: -193.6995787 + entropy: 247.7104662 + heat_capacity: 99.2504811 + +- temperature: 1316.0000000 + free_energy: -194.1951506 + entropy: 247.8614188 + heat_capacity: 99.2520636 + +- temperature: 1318.0000000 + free_energy: -194.6910242 + entropy: 248.0121445 + heat_capacity: 99.2536389 + +- temperature: 1320.0000000 + free_energy: -195.1871990 + entropy: 248.1626440 + heat_capacity: 99.2552071 + +- temperature: 1322.0000000 + free_energy: -195.6836746 + entropy: 248.3129180 + heat_capacity: 99.2567682 + +- temperature: 1324.0000000 + free_energy: -196.1804505 + entropy: 248.4629673 + heat_capacity: 99.2583223 + +- temperature: 1326.0000000 + free_energy: -196.6775263 + entropy: 248.6127924 + heat_capacity: 99.2598694 + +- temperature: 1328.0000000 + free_energy: -197.1749016 + entropy: 248.7623940 + heat_capacity: 99.2614096 + +- temperature: 1330.0000000 + free_energy: -197.6725758 + entropy: 248.9117727 + heat_capacity: 99.2629428 + +- temperature: 1332.0000000 + free_energy: -198.1705485 + entropy: 249.0609293 + heat_capacity: 99.2644692 + +- temperature: 1334.0000000 + free_energy: -198.6688193 + entropy: 249.2098644 + heat_capacity: 99.2659888 + +- temperature: 1336.0000000 + free_energy: -199.1673878 + entropy: 249.3585787 + heat_capacity: 99.2675016 + +- temperature: 1338.0000000 + free_energy: -199.6662535 + entropy: 249.5070727 + heat_capacity: 99.2690076 + +- temperature: 1340.0000000 + free_energy: -200.1654160 + entropy: 249.6553472 + heat_capacity: 99.2705070 + +- temperature: 1342.0000000 + free_energy: -200.6648747 + entropy: 249.8034028 + heat_capacity: 99.2719996 + +- temperature: 1344.0000000 + free_energy: -201.1646294 + entropy: 249.9512402 + heat_capacity: 99.2734857 + +- temperature: 1346.0000000 + free_energy: -201.6646796 + entropy: 250.0988598 + heat_capacity: 99.2749652 + +- temperature: 1348.0000000 + free_energy: -202.1650247 + entropy: 250.2462626 + heat_capacity: 99.2764381 + +- temperature: 1350.0000000 + free_energy: -202.6656645 + entropy: 250.3934489 + heat_capacity: 99.2779045 + +- temperature: 1352.0000000 + free_energy: -203.1665984 + entropy: 250.5404195 + heat_capacity: 99.2793644 + +- temperature: 1354.0000000 + free_energy: -203.6678260 + entropy: 250.6871750 + heat_capacity: 99.2808180 + +- temperature: 1356.0000000 + free_energy: -204.1693469 + entropy: 250.8337161 + heat_capacity: 99.2822651 + +- temperature: 1358.0000000 + free_energy: -204.6711607 + entropy: 250.9800433 + heat_capacity: 99.2837058 + +- temperature: 1360.0000000 + free_energy: -205.1732670 + entropy: 251.1261573 + heat_capacity: 99.2851403 + +- temperature: 1362.0000000 + free_energy: -205.6756652 + entropy: 251.2720586 + heat_capacity: 99.2865684 + +- temperature: 1364.0000000 + free_energy: -206.1783551 + entropy: 251.4177480 + heat_capacity: 99.2879904 + +- temperature: 1366.0000000 + free_energy: -206.6813361 + entropy: 251.5632259 + heat_capacity: 99.2894061 + +- temperature: 1368.0000000 + free_energy: -207.1846078 + entropy: 251.7084931 + heat_capacity: 99.2908156 + +- temperature: 1370.0000000 + free_energy: -207.6881699 + entropy: 251.8535502 + heat_capacity: 99.2922190 + +- temperature: 1372.0000000 + free_energy: -208.1920219 + entropy: 251.9983976 + heat_capacity: 99.2936163 + +- temperature: 1374.0000000 + free_energy: -208.6961633 + entropy: 252.1430361 + heat_capacity: 99.2950075 + +- temperature: 1376.0000000 + free_energy: -209.2005939 + entropy: 252.2874663 + heat_capacity: 99.2963927 + +- temperature: 1378.0000000 + free_energy: -209.7053131 + entropy: 252.4316886 + heat_capacity: 99.2977719 + +- temperature: 1380.0000000 + free_energy: -210.2103205 + entropy: 252.5757038 + heat_capacity: 99.2991452 + +- temperature: 1382.0000000 + free_energy: -210.7156158 + entropy: 252.7195124 + heat_capacity: 99.3005125 + +- temperature: 1384.0000000 + free_energy: -211.2211984 + entropy: 252.8631151 + heat_capacity: 99.3018739 + +- temperature: 1386.0000000 + free_energy: -211.7270681 + entropy: 253.0065123 + heat_capacity: 99.3032295 + +- temperature: 1388.0000000 + free_energy: -212.2332243 + entropy: 253.1497047 + heat_capacity: 99.3045792 + +- temperature: 1390.0000000 + free_energy: -212.7396668 + entropy: 253.2926928 + heat_capacity: 99.3059232 + +- temperature: 1392.0000000 + free_energy: -213.2463950 + entropy: 253.4354773 + heat_capacity: 99.3072613 + +- temperature: 1394.0000000 + free_energy: -213.7534085 + entropy: 253.5780587 + heat_capacity: 99.3085938 + +- temperature: 1396.0000000 + free_energy: -214.2607071 + entropy: 253.7204376 + heat_capacity: 99.3099205 + +- temperature: 1398.0000000 + free_energy: -214.7682901 + entropy: 253.8626145 + heat_capacity: 99.3112416 + +- temperature: 1400.0000000 + free_energy: -215.2761574 + entropy: 254.0045901 + heat_capacity: 99.3125571 + +- temperature: 1402.0000000 + free_energy: -215.7843084 + entropy: 254.1463649 + heat_capacity: 99.3138670 + +- temperature: 1404.0000000 + free_energy: -216.2927427 + entropy: 254.2879394 + heat_capacity: 99.3151713 + +- temperature: 1406.0000000 + free_energy: -216.8014600 + entropy: 254.4293143 + heat_capacity: 99.3164700 + +- temperature: 1408.0000000 + free_energy: -217.3104598 + entropy: 254.5704900 + heat_capacity: 99.3177633 + +- temperature: 1410.0000000 + free_energy: -217.8197418 + entropy: 254.7114672 + heat_capacity: 99.3190511 + +- temperature: 1412.0000000 + free_energy: -218.3293056 + entropy: 254.8522464 + heat_capacity: 99.3203334 + +- temperature: 1414.0000000 + free_energy: -218.8391507 + entropy: 254.9928281 + heat_capacity: 99.3216104 + +- temperature: 1416.0000000 + free_energy: -219.3492768 + entropy: 255.1332129 + heat_capacity: 99.3228819 + +- temperature: 1418.0000000 + free_energy: -219.8596834 + entropy: 255.2734014 + heat_capacity: 99.3241481 + +- temperature: 1420.0000000 + free_energy: -220.3703702 + entropy: 255.4133940 + heat_capacity: 99.3254090 + +- temperature: 1422.0000000 + free_energy: -220.8813368 + entropy: 255.5531914 + heat_capacity: 99.3266646 + +- temperature: 1424.0000000 + free_energy: -221.3925829 + entropy: 255.6927941 + heat_capacity: 99.3279149 + +- temperature: 1426.0000000 + free_energy: -221.9041079 + entropy: 255.8322026 + heat_capacity: 99.3291600 + +- temperature: 1428.0000000 + free_energy: -222.4159115 + entropy: 255.9714175 + heat_capacity: 99.3303999 + +- temperature: 1430.0000000 + free_energy: -222.9279934 + entropy: 256.1104392 + heat_capacity: 99.3316346 + +- temperature: 1432.0000000 + free_energy: -223.4403532 + entropy: 256.2492684 + heat_capacity: 99.3328642 + +- temperature: 1434.0000000 + free_energy: -223.9529904 + entropy: 256.3879055 + heat_capacity: 99.3340886 + +- temperature: 1436.0000000 + free_energy: -224.4659047 + entropy: 256.5263511 + heat_capacity: 99.3353080 + +- temperature: 1438.0000000 + free_energy: -224.9790957 + entropy: 256.6646057 + heat_capacity: 99.3365223 + +- temperature: 1440.0000000 + free_energy: -225.4925630 + entropy: 256.8026698 + heat_capacity: 99.3377316 + +- temperature: 1442.0000000 + free_energy: -226.0063062 + entropy: 256.9405440 + heat_capacity: 99.3389358 + +- temperature: 1444.0000000 + free_energy: -226.5203250 + entropy: 257.0782288 + heat_capacity: 99.3401351 + +- temperature: 1446.0000000 + free_energy: -227.0346190 + entropy: 257.2157246 + heat_capacity: 99.3413295 + +- temperature: 1448.0000000 + free_energy: -227.5491878 + entropy: 257.3530321 + heat_capacity: 99.3425189 + +- temperature: 1450.0000000 + free_energy: -228.0640310 + entropy: 257.4901516 + heat_capacity: 99.3437034 + +- temperature: 1452.0000000 + free_energy: -228.5791483 + entropy: 257.6270838 + heat_capacity: 99.3448831 + +- temperature: 1454.0000000 + free_energy: -229.0945392 + entropy: 257.7638292 + heat_capacity: 99.3460579 + +- temperature: 1456.0000000 + free_energy: -229.6102035 + entropy: 257.9003881 + heat_capacity: 99.3472279 + +- temperature: 1458.0000000 + free_energy: -230.1261406 + entropy: 258.0367613 + heat_capacity: 99.3483931 + +- temperature: 1460.0000000 + free_energy: -230.6423504 + entropy: 258.1729491 + heat_capacity: 99.3495535 + +- temperature: 1462.0000000 + free_energy: -231.1588323 + entropy: 258.3089520 + heat_capacity: 99.3507092 + +- temperature: 1464.0000000 + free_energy: -231.6755861 + entropy: 258.4447706 + heat_capacity: 99.3518602 + +- temperature: 1466.0000000 + free_energy: -232.1926113 + entropy: 258.5804053 + heat_capacity: 99.3530065 + +- temperature: 1468.0000000 + free_energy: -232.7099076 + entropy: 258.7158567 + heat_capacity: 99.3541481 + +- temperature: 1470.0000000 + free_energy: -233.2274746 + entropy: 258.8511252 + heat_capacity: 99.3552851 + +- temperature: 1472.0000000 + free_energy: -233.7453119 + entropy: 258.9862114 + heat_capacity: 99.3564175 + +- temperature: 1474.0000000 + free_energy: -234.2634193 + entropy: 259.1211157 + heat_capacity: 99.3575453 + +- temperature: 1476.0000000 + free_energy: -234.7817963 + entropy: 259.2558386 + heat_capacity: 99.3586686 + +- temperature: 1478.0000000 + free_energy: -235.3004425 + entropy: 259.3903805 + heat_capacity: 99.3597873 + +- temperature: 1480.0000000 + free_energy: -235.8193577 + entropy: 259.5247421 + heat_capacity: 99.3609015 + +- temperature: 1482.0000000 + free_energy: -236.3385414 + entropy: 259.6589237 + heat_capacity: 99.3620112 + +- temperature: 1484.0000000 + free_energy: -236.8579933 + entropy: 259.7929258 + heat_capacity: 99.3631164 + +- temperature: 1486.0000000 + free_energy: -237.3777130 + entropy: 259.9267489 + heat_capacity: 99.3642172 + +- temperature: 1488.0000000 + free_energy: -237.8977001 + entropy: 260.0603936 + heat_capacity: 99.3653136 + +- temperature: 1490.0000000 + free_energy: -238.4179544 + entropy: 260.1938601 + heat_capacity: 99.3664056 + +- temperature: 1492.0000000 + free_energy: -238.9384755 + entropy: 260.3271492 + heat_capacity: 99.3674932 + +- temperature: 1494.0000000 + free_energy: -239.4592629 + entropy: 260.4602611 + heat_capacity: 99.3685765 + +- temperature: 1496.0000000 + free_energy: -239.9803164 + entropy: 260.5931964 + heat_capacity: 99.3696555 + +- temperature: 1498.0000000 + free_energy: -240.5016356 + entropy: 260.7259555 + heat_capacity: 99.3707301 + +- temperature: 1500.0000000 + free_energy: -241.0232201 + entropy: 260.8585389 + heat_capacity: 99.3718005 + +- temperature: 1502.0000000 + free_energy: -241.5450696 + entropy: 260.9909471 + heat_capacity: 99.3728666 + +- temperature: 1504.0000000 + free_energy: -242.0671838 + entropy: 261.1231805 + heat_capacity: 99.3739285 + +- temperature: 1506.0000000 + free_energy: -242.5895622 + entropy: 261.2552396 + heat_capacity: 99.3749862 + +- temperature: 1508.0000000 + free_energy: -243.1122046 + entropy: 261.3871249 + heat_capacity: 99.3760397 + +- temperature: 1510.0000000 + free_energy: -243.6351106 + entropy: 261.5188367 + heat_capacity: 99.3770890 + +- temperature: 1512.0000000 + free_energy: -244.1582798 + entropy: 261.6503756 + heat_capacity: 99.3781342 + +- temperature: 1514.0000000 + free_energy: -244.6817120 + entropy: 261.7817420 + heat_capacity: 99.3791753 + +- temperature: 1516.0000000 + free_energy: -245.2054067 + entropy: 261.9129363 + heat_capacity: 99.3802122 + +- temperature: 1518.0000000 + free_energy: -245.7293636 + entropy: 262.0439591 + heat_capacity: 99.3812451 + +- temperature: 1520.0000000 + free_energy: -246.2535824 + entropy: 262.1748106 + heat_capacity: 99.3822739 + +- temperature: 1522.0000000 + free_energy: -246.7780627 + entropy: 262.3054915 + heat_capacity: 99.3832987 + +- temperature: 1524.0000000 + free_energy: -247.3028043 + entropy: 262.4360021 + heat_capacity: 99.3843195 + +- temperature: 1526.0000000 + free_energy: -247.8278066 + entropy: 262.5663429 + heat_capacity: 99.3853363 + +- temperature: 1528.0000000 + free_energy: -248.3530695 + entropy: 262.6965143 + heat_capacity: 99.3863491 + +- temperature: 1530.0000000 + free_energy: -248.8785926 + entropy: 262.8265167 + heat_capacity: 99.3873579 + +- temperature: 1532.0000000 + free_energy: -249.4043755 + entropy: 262.9563506 + heat_capacity: 99.3883628 + +- temperature: 1534.0000000 + free_energy: -249.9304179 + entropy: 263.0860165 + heat_capacity: 99.3893638 + +- temperature: 1536.0000000 + free_energy: -250.4567194 + entropy: 263.2155147 + heat_capacity: 99.3903609 + +- temperature: 1538.0000000 + free_energy: -250.9832798 + entropy: 263.3448457 + heat_capacity: 99.3913542 + +- temperature: 1540.0000000 + free_energy: -251.5100987 + entropy: 263.4740099 + heat_capacity: 99.3923436 + +- temperature: 1542.0000000 + free_energy: -252.0371758 + entropy: 263.6030078 + heat_capacity: 99.3933291 + +- temperature: 1544.0000000 + free_energy: -252.5645106 + entropy: 263.7318397 + heat_capacity: 99.3943109 + +- temperature: 1546.0000000 + free_energy: -253.0921030 + entropy: 263.8605061 + heat_capacity: 99.3952888 + +- temperature: 1548.0000000 + free_energy: -253.6199525 + entropy: 263.9890075 + heat_capacity: 99.3962630 + +- temperature: 1550.0000000 + free_energy: -254.1480589 + entropy: 264.1173442 + heat_capacity: 99.3972334 + +- temperature: 1552.0000000 + free_energy: -254.6764218 + entropy: 264.2455166 + heat_capacity: 99.3982001 + +- temperature: 1554.0000000 + free_energy: -255.2050409 + entropy: 264.3735252 + heat_capacity: 99.3991631 + +- temperature: 1556.0000000 + free_energy: -255.7339158 + entropy: 264.5013705 + heat_capacity: 99.4001224 + +- temperature: 1558.0000000 + free_energy: -256.2630463 + entropy: 264.6290527 + heat_capacity: 99.4010780 + +- temperature: 1560.0000000 + free_energy: -256.7924319 + entropy: 264.7565723 + heat_capacity: 99.4020299 + +- temperature: 1562.0000000 + free_energy: -257.3220724 + entropy: 264.8839298 + heat_capacity: 99.4029782 + +- temperature: 1564.0000000 + free_energy: -257.8519675 + entropy: 265.0111256 + heat_capacity: 99.4039229 + +- temperature: 1566.0000000 + free_energy: -258.3821168 + entropy: 265.1381599 + heat_capacity: 99.4048640 + +- temperature: 1568.0000000 + free_energy: -258.9125200 + entropy: 265.2650334 + heat_capacity: 99.4058015 + +- temperature: 1570.0000000 + free_energy: -259.4431769 + entropy: 265.3917463 + heat_capacity: 99.4067354 + +- temperature: 1572.0000000 + free_energy: -259.9740869 + entropy: 265.5182991 + heat_capacity: 99.4076658 + +- temperature: 1574.0000000 + free_energy: -260.5052499 + entropy: 265.6446922 + heat_capacity: 99.4085927 + +- temperature: 1576.0000000 + free_energy: -261.0366656 + entropy: 265.7709259 + heat_capacity: 99.4095160 + +- temperature: 1578.0000000 + free_energy: -261.5683335 + entropy: 265.8970007 + heat_capacity: 99.4104358 + +- temperature: 1580.0000000 + free_energy: -262.1002535 + entropy: 266.0229170 + heat_capacity: 99.4113522 + +- temperature: 1582.0000000 + free_energy: -262.6324251 + entropy: 266.1486751 + heat_capacity: 99.4122651 + +- temperature: 1584.0000000 + free_energy: -263.1648481 + entropy: 266.2742756 + heat_capacity: 99.4131746 + +- temperature: 1586.0000000 + free_energy: -263.6975221 + entropy: 266.3997186 + heat_capacity: 99.4140806 + +- temperature: 1588.0000000 + free_energy: -264.2304469 + entropy: 266.5250048 + heat_capacity: 99.4149832 + +- temperature: 1590.0000000 + free_energy: -264.7636220 + entropy: 266.6501343 + heat_capacity: 99.4158825 + +- temperature: 1592.0000000 + free_energy: -265.2970473 + entropy: 266.7751078 + heat_capacity: 99.4167783 + +- temperature: 1594.0000000 + free_energy: -265.8307223 + entropy: 266.8999254 + heat_capacity: 99.4176708 + +- temperature: 1596.0000000 + free_energy: -266.3646469 + entropy: 267.0245876 + heat_capacity: 99.4185600 + +- temperature: 1598.0000000 + free_energy: -266.8988206 + entropy: 267.1490948 + heat_capacity: 99.4194458 + +- temperature: 1600.0000000 + free_energy: -267.4332432 + entropy: 267.2734474 + heat_capacity: 99.4203284 + +- temperature: 1602.0000000 + free_energy: -267.9679143 + entropy: 267.3976458 + heat_capacity: 99.4212076 + +- temperature: 1604.0000000 + free_energy: -268.5028336 + entropy: 267.5216903 + heat_capacity: 99.4220836 + +- temperature: 1606.0000000 + free_energy: -269.0380009 + entropy: 267.6455813 + heat_capacity: 99.4229563 + +- temperature: 1608.0000000 + free_energy: -269.5734159 + entropy: 267.7693192 + heat_capacity: 99.4238258 + +- temperature: 1610.0000000 + free_energy: -270.1090781 + entropy: 267.8929043 + heat_capacity: 99.4246920 + +- temperature: 1612.0000000 + free_energy: -270.6449874 + entropy: 268.0163372 + heat_capacity: 99.4255550 + +- temperature: 1614.0000000 + free_energy: -271.1811434 + entropy: 268.1396180 + heat_capacity: 99.4264149 + +- temperature: 1616.0000000 + free_energy: -271.7175458 + entropy: 268.2627472 + heat_capacity: 99.4272715 + +- temperature: 1618.0000000 + free_energy: -272.2541942 + entropy: 268.3857252 + heat_capacity: 99.4281250 + +- temperature: 1620.0000000 + free_energy: -272.7910886 + entropy: 268.5085524 + heat_capacity: 99.4289754 + +- temperature: 1622.0000000 + free_energy: -273.3282284 + entropy: 268.6312290 + heat_capacity: 99.4298226 + +- temperature: 1624.0000000 + free_energy: -273.8656134 + entropy: 268.7537555 + heat_capacity: 99.4306667 + +- temperature: 1626.0000000 + free_energy: -274.4032433 + entropy: 268.8761322 + heat_capacity: 99.4315077 + +- temperature: 1628.0000000 + free_energy: -274.9411178 + entropy: 268.9983596 + heat_capacity: 99.4323456 + +- temperature: 1630.0000000 + free_energy: -275.4792366 + entropy: 269.1204379 + heat_capacity: 99.4331804 + +- temperature: 1632.0000000 + free_energy: -276.0175994 + entropy: 269.2423675 + heat_capacity: 99.4340122 + +- temperature: 1634.0000000 + free_energy: -276.5562060 + entropy: 269.3641488 + heat_capacity: 99.4348409 + +- temperature: 1636.0000000 + free_energy: -277.0950559 + entropy: 269.4857822 + heat_capacity: 99.4356667 + +- temperature: 1638.0000000 + free_energy: -277.6341490 + entropy: 269.6072679 + heat_capacity: 99.4364894 + +- temperature: 1640.0000000 + free_energy: -278.1734849 + entropy: 269.7286064 + heat_capacity: 99.4373091 + +- temperature: 1642.0000000 + free_energy: -278.7130633 + entropy: 269.8497981 + heat_capacity: 99.4381258 + +- temperature: 1644.0000000 + free_energy: -279.2528840 + entropy: 269.9708432 + heat_capacity: 99.4389395 + +- temperature: 1646.0000000 + free_energy: -279.7929466 + entropy: 270.0917421 + heat_capacity: 99.4397503 + +- temperature: 1648.0000000 + free_energy: -280.3332509 + entropy: 270.2124952 + heat_capacity: 99.4405582 + +- temperature: 1650.0000000 + free_energy: -280.8737965 + entropy: 270.3331028 + heat_capacity: 99.4413631 + +- temperature: 1652.0000000 + free_energy: -281.4145832 + entropy: 270.4535653 + heat_capacity: 99.4421651 + +- temperature: 1654.0000000 + free_energy: -281.9556107 + entropy: 270.5738829 + heat_capacity: 99.4429643 + +- temperature: 1656.0000000 + free_energy: -282.4968786 + entropy: 270.6940562 + heat_capacity: 99.4437605 + +- temperature: 1658.0000000 + free_energy: -283.0383868 + entropy: 270.8140854 + heat_capacity: 99.4445539 + +- temperature: 1660.0000000 + free_energy: -283.5801349 + entropy: 270.9339708 + heat_capacity: 99.4453444 + +- temperature: 1662.0000000 + free_energy: -284.1221226 + entropy: 271.0537128 + heat_capacity: 99.4461321 + +- temperature: 1664.0000000 + free_energy: -284.6643496 + entropy: 271.1733118 + heat_capacity: 99.4469169 + +- temperature: 1666.0000000 + free_energy: -285.2068157 + entropy: 271.2927680 + heat_capacity: 99.4476989 + +- temperature: 1668.0000000 + free_energy: -285.7495206 + entropy: 271.4120819 + heat_capacity: 99.4484782 + +- temperature: 1670.0000000 + free_energy: -286.2924640 + entropy: 271.5312537 + heat_capacity: 99.4492546 + +- temperature: 1672.0000000 + free_energy: -286.8356455 + entropy: 271.6502838 + heat_capacity: 99.4500283 + +- temperature: 1674.0000000 + free_energy: -287.3790650 + entropy: 271.7691725 + heat_capacity: 99.4507992 + +- temperature: 1676.0000000 + free_energy: -287.9227221 + entropy: 271.8879202 + heat_capacity: 99.4515673 + +- temperature: 1678.0000000 + free_energy: -288.4666166 + entropy: 272.0065272 + heat_capacity: 99.4523327 + +- temperature: 1680.0000000 + free_energy: -289.0107481 + entropy: 272.1249939 + heat_capacity: 99.4530954 + +- temperature: 1682.0000000 + free_energy: -289.5551165 + entropy: 272.2433204 + heat_capacity: 99.4538554 + +- temperature: 1684.0000000 + free_energy: -290.0997213 + entropy: 272.3615073 + heat_capacity: 99.4546127 + +- temperature: 1686.0000000 + free_energy: -290.6445624 + entropy: 272.4795548 + heat_capacity: 99.4553673 + +- temperature: 1688.0000000 + free_energy: -291.1896395 + entropy: 272.5974632 + heat_capacity: 99.4561192 + +- temperature: 1690.0000000 + free_energy: -291.7349522 + entropy: 272.7152329 + heat_capacity: 99.4568685 + +- temperature: 1692.0000000 + free_energy: -292.2805003 + entropy: 272.8328642 + heat_capacity: 99.4576151 + +- temperature: 1694.0000000 + free_energy: -292.8262835 + entropy: 272.9503574 + heat_capacity: 99.4583591 + +- temperature: 1696.0000000 + free_energy: -293.3723016 + entropy: 273.0677128 + heat_capacity: 99.4591005 + +- temperature: 1698.0000000 + free_energy: -293.9185543 + entropy: 273.1849308 + heat_capacity: 99.4598393 + +- temperature: 1700.0000000 + free_energy: -294.4650413 + entropy: 273.3020117 + heat_capacity: 99.4605754 + +- temperature: 1702.0000000 + free_energy: -295.0117623 + entropy: 273.4189558 + heat_capacity: 99.4613090 + +- temperature: 1704.0000000 + free_energy: -295.5587170 + entropy: 273.5357634 + heat_capacity: 99.4620400 + +- temperature: 1706.0000000 + free_energy: -296.1059052 + entropy: 273.6524349 + heat_capacity: 99.4627684 + +- temperature: 1708.0000000 + free_energy: -296.6533266 + entropy: 273.7689705 + heat_capacity: 99.4634943 + +- temperature: 1710.0000000 + free_energy: -297.2009810 + entropy: 273.8853706 + heat_capacity: 99.4642177 + +- temperature: 1712.0000000 + free_energy: -297.7488680 + entropy: 274.0016355 + heat_capacity: 99.4649385 + +- temperature: 1714.0000000 + free_energy: -298.2969875 + entropy: 274.1177654 + heat_capacity: 99.4656569 + +- temperature: 1716.0000000 + free_energy: -298.8453390 + entropy: 274.2337608 + heat_capacity: 99.4663727 + +- temperature: 1718.0000000 + free_energy: -299.3939224 + entropy: 274.3496219 + heat_capacity: 99.4670860 + +- temperature: 1720.0000000 + free_energy: -299.9427374 + entropy: 274.4653490 + heat_capacity: 99.4677968 + +- temperature: 1722.0000000 + free_energy: -300.4917837 + entropy: 274.5809424 + heat_capacity: 99.4685052 + +- temperature: 1724.0000000 + free_energy: -301.0410611 + entropy: 274.6964025 + heat_capacity: 99.4692111 + +- temperature: 1726.0000000 + free_energy: -301.5905692 + entropy: 274.8117296 + heat_capacity: 99.4699146 + +- temperature: 1728.0000000 + free_energy: -302.1403079 + entropy: 274.9269239 + heat_capacity: 99.4706157 + +- temperature: 1730.0000000 + free_energy: -302.6902769 + entropy: 275.0419857 + heat_capacity: 99.4713143 + +- temperature: 1732.0000000 + free_energy: -303.2404758 + entropy: 275.1569154 + heat_capacity: 99.4720105 + +- temperature: 1734.0000000 + free_energy: -303.7909044 + entropy: 275.2717133 + heat_capacity: 99.4727043 + +- temperature: 1736.0000000 + free_energy: -304.3415625 + entropy: 275.3863797 + heat_capacity: 99.4733957 + +- temperature: 1738.0000000 + free_energy: -304.8924499 + entropy: 275.5009148 + heat_capacity: 99.4740848 + +- temperature: 1740.0000000 + free_energy: -305.4435661 + entropy: 275.6153190 + heat_capacity: 99.4747715 + +- temperature: 1742.0000000 + free_energy: -305.9949110 + entropy: 275.7295925 + heat_capacity: 99.4754558 + +- temperature: 1744.0000000 + free_energy: -306.5464844 + entropy: 275.8437357 + heat_capacity: 99.4761378 + +- temperature: 1746.0000000 + free_energy: -307.0982859 + entropy: 275.9577489 + heat_capacity: 99.4768174 + +- temperature: 1748.0000000 + free_energy: -307.6503153 + entropy: 276.0716323 + heat_capacity: 99.4774947 + +- temperature: 1750.0000000 + free_energy: -308.2025723 + entropy: 276.1853863 + heat_capacity: 99.4781697 + +- temperature: 1752.0000000 + free_energy: -308.7550568 + entropy: 276.2990111 + heat_capacity: 99.4788424 + +- temperature: 1754.0000000 + free_energy: -309.3077683 + entropy: 276.4125070 + heat_capacity: 99.4795128 + +- temperature: 1756.0000000 + free_energy: -309.8607067 + entropy: 276.5258744 + heat_capacity: 99.4801810 + +- temperature: 1758.0000000 + free_energy: -310.4138717 + entropy: 276.6391135 + heat_capacity: 99.4808468 + +- temperature: 1760.0000000 + free_energy: -310.9672631 + entropy: 276.7522245 + heat_capacity: 99.4815104 + +- temperature: 1762.0000000 + free_energy: -311.5208805 + entropy: 276.8652079 + heat_capacity: 99.4821717 + +- temperature: 1764.0000000 + free_energy: -312.0747238 + entropy: 276.9780638 + heat_capacity: 99.4828308 + +- temperature: 1766.0000000 + free_energy: -312.6287927 + entropy: 277.0907926 + heat_capacity: 99.4834877 + +- temperature: 1768.0000000 + free_energy: -313.1830869 + entropy: 277.2033946 + heat_capacity: 99.4841424 + +- temperature: 1770.0000000 + free_energy: -313.7376062 + entropy: 277.3158700 + heat_capacity: 99.4847948 + +- temperature: 1772.0000000 + free_energy: -314.2923503 + entropy: 277.4282191 + heat_capacity: 99.4854450 + +- temperature: 1774.0000000 + free_energy: -314.8473190 + entropy: 277.5404422 + heat_capacity: 99.4860931 + +- temperature: 1776.0000000 + free_energy: -315.4025120 + entropy: 277.6525396 + heat_capacity: 99.4867389 + +- temperature: 1778.0000000 + free_energy: -315.9579291 + entropy: 277.7645115 + heat_capacity: 99.4873826 + +- temperature: 1780.0000000 + free_energy: -316.5135700 + entropy: 277.8763583 + heat_capacity: 99.4880242 + +- temperature: 1782.0000000 + free_energy: -317.0694344 + entropy: 277.9880802 + heat_capacity: 99.4886635 + +- temperature: 1784.0000000 + free_energy: -317.6255222 + entropy: 278.0996775 + heat_capacity: 99.4893008 + +- temperature: 1786.0000000 + free_energy: -318.1818330 + entropy: 278.2111505 + heat_capacity: 99.4899359 + +- temperature: 1788.0000000 + free_energy: -318.7383667 + entropy: 278.3224994 + heat_capacity: 99.4905688 + +- temperature: 1790.0000000 + free_energy: -319.2951230 + entropy: 278.4337245 + heat_capacity: 99.4911997 + +- temperature: 1792.0000000 + free_energy: -319.8521015 + entropy: 278.5448262 + heat_capacity: 99.4918285 + +- temperature: 1794.0000000 + free_energy: -320.4093022 + entropy: 278.6558046 + heat_capacity: 99.4924551 + +- temperature: 1796.0000000 + free_energy: -320.9667247 + entropy: 278.7666601 + heat_capacity: 99.4930797 + +- temperature: 1798.0000000 + free_energy: -321.5243687 + entropy: 278.8773929 + heat_capacity: 99.4937022 + +- temperature: 1800.0000000 + free_energy: -322.0822342 + entropy: 278.9880032 + heat_capacity: 99.4943226 + +- temperature: 1802.0000000 + free_energy: -322.6403207 + entropy: 279.0984914 + heat_capacity: 99.4949410 + +- temperature: 1804.0000000 + free_energy: -323.1986280 + entropy: 279.2088578 + heat_capacity: 99.4955573 + +- temperature: 1806.0000000 + free_energy: -323.7571560 + entropy: 279.3191025 + heat_capacity: 99.4961716 + +- temperature: 1808.0000000 + free_energy: -324.3159044 + entropy: 279.4292259 + heat_capacity: 99.4967839 + +- temperature: 1810.0000000 + free_energy: -324.8748728 + entropy: 279.5392282 + heat_capacity: 99.4973941 + +- temperature: 1812.0000000 + free_energy: -325.4340612 + entropy: 279.6491097 + heat_capacity: 99.4980023 + +- temperature: 1814.0000000 + free_energy: -325.9934692 + entropy: 279.7588707 + heat_capacity: 99.4986085 + +- temperature: 1816.0000000 + free_energy: -326.5530966 + entropy: 279.8685114 + heat_capacity: 99.4992127 + +- temperature: 1818.0000000 + free_energy: -327.1129432 + entropy: 279.9780321 + heat_capacity: 99.4998149 + +- temperature: 1820.0000000 + free_energy: -327.6730086 + entropy: 280.0874330 + heat_capacity: 99.5004152 + +- temperature: 1822.0000000 + free_energy: -328.2332928 + entropy: 280.1967144 + heat_capacity: 99.5010135 + +- temperature: 1824.0000000 + free_energy: -328.7937954 + entropy: 280.3058766 + heat_capacity: 99.5016098 + +- temperature: 1826.0000000 + free_energy: -329.3545162 + entropy: 280.4149197 + heat_capacity: 99.5022042 + +- temperature: 1828.0000000 + free_energy: -329.9154550 + entropy: 280.5238442 + heat_capacity: 99.5027966 + +- temperature: 1830.0000000 + free_energy: -330.4766115 + entropy: 280.6326502 + heat_capacity: 99.5033871 + +- temperature: 1832.0000000 + free_energy: -331.0379855 + entropy: 280.7413381 + heat_capacity: 99.5039756 + +- temperature: 1834.0000000 + free_energy: -331.5995768 + entropy: 280.8499079 + heat_capacity: 99.5045623 + +- temperature: 1836.0000000 + free_energy: -332.1613851 + entropy: 280.9583601 + heat_capacity: 99.5051470 + +- temperature: 1838.0000000 + free_energy: -332.7234102 + entropy: 281.0666948 + heat_capacity: 99.5057298 + +- temperature: 1840.0000000 + free_energy: -333.2856518 + entropy: 281.1749124 + heat_capacity: 99.5063107 + +- temperature: 1842.0000000 + free_energy: -333.8481097 + entropy: 281.2830130 + heat_capacity: 99.5068898 + +- temperature: 1844.0000000 + free_energy: -334.4107838 + entropy: 281.3909969 + heat_capacity: 99.5074669 + +- temperature: 1846.0000000 + free_energy: -334.9736737 + entropy: 281.4988644 + heat_capacity: 99.5080422 + +- temperature: 1848.0000000 + free_energy: -335.5367792 + entropy: 281.6066157 + heat_capacity: 99.5086157 + +- temperature: 1850.0000000 + free_energy: -336.1001000 + entropy: 281.7142511 + heat_capacity: 99.5091873 + +- temperature: 1852.0000000 + free_energy: -336.6636361 + entropy: 281.8217708 + heat_capacity: 99.5097570 + +- temperature: 1854.0000000 + free_energy: -337.2273871 + entropy: 281.9291750 + heat_capacity: 99.5103249 + +- temperature: 1856.0000000 + free_energy: -337.7913527 + entropy: 282.0364641 + heat_capacity: 99.5108910 + +- temperature: 1858.0000000 + free_energy: -338.3555328 + entropy: 282.1436383 + heat_capacity: 99.5114552 + +- temperature: 1860.0000000 + free_energy: -338.9199272 + entropy: 282.2506977 + heat_capacity: 99.5120176 + +- temperature: 1862.0000000 + free_energy: -339.4845355 + entropy: 282.3576427 + heat_capacity: 99.5125783 + +- temperature: 1864.0000000 + free_energy: -340.0493577 + entropy: 282.4644735 + heat_capacity: 99.5131371 + +- temperature: 1866.0000000 + free_energy: -340.6143934 + entropy: 282.5711903 + heat_capacity: 99.5136941 + +- temperature: 1868.0000000 + free_energy: -341.1796424 + entropy: 282.6777933 + heat_capacity: 99.5142494 + +- temperature: 1870.0000000 + free_energy: -341.7451045 + entropy: 282.7842830 + heat_capacity: 99.5148029 + +- temperature: 1872.0000000 + free_energy: -342.3107794 + entropy: 282.8906593 + heat_capacity: 99.5153546 + +- temperature: 1874.0000000 + free_energy: -342.8766670 + entropy: 282.9969227 + heat_capacity: 99.5159045 + +- temperature: 1876.0000000 + free_energy: -343.4427670 + entropy: 283.1030733 + heat_capacity: 99.5164527 + +- temperature: 1878.0000000 + free_energy: -344.0090792 + entropy: 283.2091114 + heat_capacity: 99.5169992 + +- temperature: 1880.0000000 + free_energy: -344.5756034 + entropy: 283.3150371 + heat_capacity: 99.5175439 + +- temperature: 1882.0000000 + free_energy: -345.1423393 + entropy: 283.4208509 + heat_capacity: 99.5180869 + +- temperature: 1884.0000000 + free_energy: -345.7092867 + entropy: 283.5265528 + heat_capacity: 99.5186281 + +- temperature: 1886.0000000 + free_energy: -346.2764455 + entropy: 283.6321432 + heat_capacity: 99.5191677 + +- temperature: 1888.0000000 + free_energy: -346.8438152 + entropy: 283.7376222 + heat_capacity: 99.5197055 + +- temperature: 1890.0000000 + free_energy: -347.4113959 + entropy: 283.8429901 + heat_capacity: 99.5202416 + +- temperature: 1892.0000000 + free_energy: -347.9791871 + entropy: 283.9482471 + heat_capacity: 99.5207761 + +- temperature: 1894.0000000 + free_energy: -348.5471888 + entropy: 284.0533935 + heat_capacity: 99.5213088 + +- temperature: 1896.0000000 + free_energy: -349.1154006 + entropy: 284.1584295 + heat_capacity: 99.5218399 + +- temperature: 1898.0000000 + free_energy: -349.6838224 + entropy: 284.2633553 + heat_capacity: 99.5223693 + +- temperature: 1900.0000000 + free_energy: -350.2524540 + entropy: 284.3681711 + heat_capacity: 99.5228970 + +- temperature: 1902.0000000 + free_energy: -350.8212950 + entropy: 284.4728772 + heat_capacity: 99.5234231 + +- temperature: 1904.0000000 + free_energy: -351.3903454 + entropy: 284.5774739 + heat_capacity: 99.5239475 + +- temperature: 1906.0000000 + free_energy: -351.9596049 + entropy: 284.6819612 + heat_capacity: 99.5244702 + +- temperature: 1908.0000000 + free_energy: -352.5290732 + entropy: 284.7863396 + heat_capacity: 99.5249914 + +- temperature: 1910.0000000 + free_energy: -353.0987501 + entropy: 284.8906091 + heat_capacity: 99.5255109 + +- temperature: 1912.0000000 + free_energy: -353.6686355 + entropy: 284.9947700 + heat_capacity: 99.5260287 + +- temperature: 1914.0000000 + free_energy: -354.2387292 + entropy: 285.0988226 + heat_capacity: 99.5265450 + +- temperature: 1916.0000000 + free_energy: -354.8090308 + entropy: 285.2027671 + heat_capacity: 99.5270596 + +- temperature: 1918.0000000 + free_energy: -355.3795401 + entropy: 285.3066036 + heat_capacity: 99.5275727 + +- temperature: 1920.0000000 + free_energy: -355.9502571 + entropy: 285.4103325 + heat_capacity: 99.5280841 + +- temperature: 1922.0000000 + free_energy: -356.5211814 + entropy: 285.5139538 + heat_capacity: 99.5285940 + +- temperature: 1924.0000000 + free_energy: -357.0923128 + entropy: 285.6174680 + heat_capacity: 99.5291022 + +- temperature: 1926.0000000 + free_energy: -357.6636512 + entropy: 285.7208751 + heat_capacity: 99.5296089 + +- temperature: 1928.0000000 + free_energy: -358.2351963 + entropy: 285.8241755 + heat_capacity: 99.5301140 + +- temperature: 1930.0000000 + free_energy: -358.8069478 + entropy: 285.9273692 + heat_capacity: 99.5306176 + +- temperature: 1932.0000000 + free_energy: -359.3789057 + entropy: 286.0304566 + heat_capacity: 99.5311196 + +- temperature: 1934.0000000 + free_energy: -359.9510696 + entropy: 286.1334379 + heat_capacity: 99.5316200 + +- temperature: 1936.0000000 + free_energy: -360.5234394 + entropy: 286.2363132 + heat_capacity: 99.5321189 + +- temperature: 1938.0000000 + free_energy: -361.0960148 + entropy: 286.3390828 + heat_capacity: 99.5326162 + +- temperature: 1940.0000000 + free_energy: -361.6687956 + entropy: 286.4417469 + heat_capacity: 99.5331121 + +- temperature: 1942.0000000 + free_energy: -362.2417817 + entropy: 286.5443058 + heat_capacity: 99.5336063 + +- temperature: 1944.0000000 + free_energy: -362.8149728 + entropy: 286.6467596 + heat_capacity: 99.5340991 + +- temperature: 1946.0000000 + free_energy: -363.3883687 + entropy: 286.7491085 + heat_capacity: 99.5345904 + +- temperature: 1948.0000000 + free_energy: -363.9619691 + entropy: 286.8513529 + heat_capacity: 99.5350801 + +- temperature: 1950.0000000 + free_energy: -364.5357740 + entropy: 286.9534928 + heat_capacity: 99.5355684 + +- temperature: 1952.0000000 + free_energy: -365.1097830 + entropy: 287.0555284 + heat_capacity: 99.5360551 + +- temperature: 1954.0000000 + free_energy: -365.6839960 + entropy: 287.1574601 + heat_capacity: 99.5365404 + +- temperature: 1956.0000000 + free_energy: -366.2584128 + entropy: 287.2592881 + heat_capacity: 99.5370241 + +- temperature: 1958.0000000 + free_energy: -366.8330331 + entropy: 287.3610124 + heat_capacity: 99.5375064 + +- temperature: 1960.0000000 + free_energy: -367.4078568 + entropy: 287.4626334 + heat_capacity: 99.5379872 + +- temperature: 1962.0000000 + free_energy: -367.9828836 + entropy: 287.5641512 + heat_capacity: 99.5384666 + +- temperature: 1964.0000000 + free_energy: -368.5581133 + entropy: 287.6655661 + heat_capacity: 99.5389445 + +- temperature: 1966.0000000 + free_energy: -369.1335458 + entropy: 287.7668783 + heat_capacity: 99.5394209 + +- temperature: 1968.0000000 + free_energy: -369.7091808 + entropy: 287.8680879 + heat_capacity: 99.5398959 + +- temperature: 1970.0000000 + free_energy: -370.2850181 + entropy: 287.9691952 + heat_capacity: 99.5403695 + +- temperature: 1972.0000000 + free_energy: -370.8610575 + entropy: 288.0702004 + heat_capacity: 99.5408416 + +- temperature: 1974.0000000 + free_energy: -371.4372988 + entropy: 288.1711037 + heat_capacity: 99.5413123 + +- temperature: 1976.0000000 + free_energy: -372.0137418 + entropy: 288.2719053 + heat_capacity: 99.5417815 + +- temperature: 1978.0000000 + free_energy: -372.5903864 + entropy: 288.3726053 + heat_capacity: 99.5422494 + +- temperature: 1980.0000000 + free_energy: -373.1672322 + entropy: 288.4732041 + heat_capacity: 99.5427158 + +- temperature: 1982.0000000 + free_energy: -373.7442791 + entropy: 288.5737018 + heat_capacity: 99.5431808 + +- temperature: 1984.0000000 + free_energy: -374.3215269 + entropy: 288.6740986 + heat_capacity: 99.5436444 + +- temperature: 1986.0000000 + free_energy: -374.8989754 + entropy: 288.7743947 + heat_capacity: 99.5441067 + +- temperature: 1988.0000000 + free_energy: -375.4766244 + entropy: 288.8745903 + heat_capacity: 99.5445675 + +- temperature: 1990.0000000 + free_energy: -376.0544737 + entropy: 288.9746856 + heat_capacity: 99.5450269 + +- temperature: 1992.0000000 + free_energy: -376.6325231 + entropy: 289.0746809 + heat_capacity: 99.5454850 + +- temperature: 1994.0000000 + free_energy: -377.2107724 + entropy: 289.1745762 + heat_capacity: 99.5459417 + +- temperature: 1996.0000000 + free_energy: -377.7892214 + entropy: 289.2743719 + heat_capacity: 99.5463970 + +- temperature: 1998.0000000 + free_energy: -378.3678698 + entropy: 289.3740681 + heat_capacity: 99.5468510 + +- temperature: 2000.0000000 + free_energy: -378.9467176 + entropy: 289.4736650 + heat_capacity: 99.5473036 diff --git a/tests/test_data/qha/thermal_properties.yaml--2 b/tests/test_data/qha/thermal_properties.yaml--2 new file mode 100644 index 0000000000..c039bb0430 --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml--2 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 16.7316974 +high_T_entropy: 358.9206036 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 16.7316974 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 16.7316973 + entropy: 0.0001424 + heat_capacity: 0.0005154 + +- temperature: 4.0000000 + free_energy: 16.7316961 + entropy: 0.0013486 + heat_capacity: 0.0041409 + +- temperature: 6.0000000 + free_energy: 16.7316906 + entropy: 0.0046325 + heat_capacity: 0.0140175 + +- temperature: 8.0000000 + free_energy: 16.7316755 + entropy: 0.0110479 + heat_capacity: 0.0333499 + +- temperature: 10.0000000 + free_energy: 16.7316436 + entropy: 0.0216716 + heat_capacity: 0.0654768 + +- temperature: 12.0000000 + free_energy: 16.7315853 + entropy: 0.0376186 + heat_capacity: 0.1139652 + +- temperature: 14.0000000 + free_energy: 16.7314888 + entropy: 0.0600660 + heat_capacity: 0.1827884 + +- temperature: 16.0000000 + free_energy: 16.7313398 + entropy: 0.0902914 + heat_capacity: 0.2766037 + +- temperature: 18.0000000 + free_energy: 16.7311215 + entropy: 0.1297241 + heat_capacity: 0.4010514 + +- temperature: 20.0000000 + free_energy: 16.7308137 + entropy: 0.1799945 + heat_capacity: 0.5628913 + +- temperature: 22.0000000 + free_energy: 16.7303930 + entropy: 0.2429587 + heat_capacity: 0.7698318 + +- temperature: 24.0000000 + free_energy: 16.7298320 + entropy: 0.3206840 + heat_capacity: 1.0300557 + +- temperature: 26.0000000 + free_energy: 16.7290990 + entropy: 0.4153943 + heat_capacity: 1.3515745 + +- temperature: 28.0000000 + free_energy: 16.7281576 + entropy: 0.5293869 + heat_capacity: 1.7415769 + +- temperature: 30.0000000 + free_energy: 16.7269670 + entropy: 0.6649357 + heat_capacity: 2.2059051 + +- temperature: 32.0000000 + free_energy: 16.7254820 + entropy: 0.8241992 + heat_capacity: 2.7487215 + +- temperature: 34.0000000 + free_energy: 16.7236531 + entropy: 1.0091414 + heat_capacity: 3.3723741 + +- temperature: 36.0000000 + free_energy: 16.7214272 + entropy: 1.2214724 + heat_capacity: 4.0774280 + +- temperature: 38.0000000 + free_energy: 16.7187480 + entropy: 1.4626108 + heat_capacity: 4.8628173 + +- temperature: 40.0000000 + free_energy: 16.7155568 + entropy: 1.7336651 + heat_capacity: 5.7260677 + +- temperature: 42.0000000 + free_energy: 16.7117929 + entropy: 2.0354317 + heat_capacity: 6.6635520 + +- temperature: 44.0000000 + free_energy: 16.7073943 + entropy: 2.3684054 + heat_capacity: 7.6707482 + +- temperature: 46.0000000 + free_energy: 16.7022983 + entropy: 2.7327985 + heat_capacity: 8.7424815 + +- temperature: 48.0000000 + free_energy: 16.6964422 + entropy: 3.1285660 + heat_capacity: 9.8731401 + +- temperature: 50.0000000 + free_energy: 16.6897633 + entropy: 3.5554334 + heat_capacity: 11.0568593 + +- temperature: 52.0000000 + free_energy: 16.6822000 + entropy: 4.0129261 + heat_capacity: 12.2876746 + +- temperature: 54.0000000 + free_energy: 16.6736916 + entropy: 4.5003981 + heat_capacity: 13.5596452 + +- temperature: 56.0000000 + free_energy: 16.6641789 + entropy: 5.0170597 + heat_capacity: 14.8669502 + +- temperature: 58.0000000 + free_energy: 16.6536045 + entropy: 5.5620033 + heat_capacity: 16.2039629 + +- temperature: 60.0000000 + free_energy: 16.6419127 + entropy: 6.1342269 + heat_capacity: 17.5653047 + +- temperature: 62.0000000 + free_energy: 16.6290501 + entropy: 6.7326550 + heat_capacity: 18.9458838 + +- temperature: 64.0000000 + free_energy: 16.6149654 + entropy: 7.3561580 + heat_capacity: 20.3409201 + +- temperature: 66.0000000 + free_energy: 16.5996096 + entropy: 8.0035685 + heat_capacity: 21.7459599 + +- temperature: 68.0000000 + free_energy: 16.5829360 + entropy: 8.6736954 + heat_capacity: 23.1568824 + +- temperature: 70.0000000 + free_energy: 16.5649004 + entropy: 9.3653366 + heat_capacity: 24.5698993 + +- temperature: 72.0000000 + free_energy: 16.5454611 + entropy: 10.0772896 + heat_capacity: 25.9815492 + +- temperature: 74.0000000 + free_energy: 16.5245785 + entropy: 10.8083602 + heat_capacity: 27.3886889 + +- temperature: 76.0000000 + free_energy: 16.5022157 + entropy: 11.5573698 + heat_capacity: 28.7884810 + +- temperature: 78.0000000 + free_energy: 16.4783379 + entropy: 12.3231621 + heat_capacity: 30.1783798 + +- temperature: 80.0000000 + free_energy: 16.4529126 + entropy: 13.1046074 + heat_capacity: 31.5561160 + +- temperature: 82.0000000 + free_energy: 16.4259097 + entropy: 13.9006071 + heat_capacity: 32.9196804 + +- temperature: 84.0000000 + free_energy: 16.3973012 + entropy: 14.7100965 + heat_capacity: 34.2673069 + +- temperature: 86.0000000 + free_energy: 16.3670610 + entropy: 15.5320471 + heat_capacity: 35.5974559 + +- temperature: 88.0000000 + free_energy: 16.3351654 + entropy: 16.3654684 + heat_capacity: 36.9087978 + +- temperature: 90.0000000 + free_energy: 16.3015922 + entropy: 17.2094092 + heat_capacity: 38.2001962 + +- temperature: 92.0000000 + free_energy: 16.2663213 + entropy: 18.0629577 + heat_capacity: 39.4706927 + +- temperature: 94.0000000 + free_energy: 16.2293345 + entropy: 18.9252424 + heat_capacity: 40.7194915 + +- temperature: 96.0000000 + free_energy: 16.1906151 + entropy: 19.7954314 + heat_capacity: 41.9459451 + +- temperature: 98.0000000 + free_energy: 16.1501480 + entropy: 20.6727325 + heat_capacity: 43.1495406 + +- temperature: 100.0000000 + free_energy: 16.1079199 + entropy: 21.5563924 + heat_capacity: 44.3298870 + +- temperature: 102.0000000 + free_energy: 16.0639187 + entropy: 22.4456958 + heat_capacity: 45.4867031 + +- temperature: 104.0000000 + free_energy: 16.0181338 + entropy: 23.3399648 + heat_capacity: 46.6198063 + +- temperature: 106.0000000 + free_energy: 15.9705560 + entropy: 24.2385573 + heat_capacity: 47.7291024 + +- temperature: 108.0000000 + free_energy: 15.9211771 + entropy: 25.1408664 + heat_capacity: 48.8145758 + +- temperature: 110.0000000 + free_energy: 15.8699904 + entropy: 26.0463190 + heat_capacity: 49.8762805 + +- temperature: 112.0000000 + free_energy: 15.8169901 + entropy: 26.9543744 + heat_capacity: 50.9143324 + +- temperature: 114.0000000 + free_energy: 15.7621715 + entropy: 27.8645233 + heat_capacity: 51.9289015 + +- temperature: 116.0000000 + free_energy: 15.7055309 + entropy: 28.7762862 + heat_capacity: 52.9202049 + +- temperature: 118.0000000 + free_energy: 15.6470656 + entropy: 29.6892123 + heat_capacity: 53.8885012 + +- temperature: 120.0000000 + free_energy: 15.5867736 + entropy: 30.6028783 + heat_capacity: 54.8340842 + +- temperature: 122.0000000 + free_energy: 15.5246539 + entropy: 31.5168869 + heat_capacity: 55.7572781 + +- temperature: 124.0000000 + free_energy: 15.4607061 + entropy: 32.4308657 + heat_capacity: 56.6584330 + +- temperature: 126.0000000 + free_energy: 15.3949306 + entropy: 33.3444659 + heat_capacity: 57.5379202 + +- temperature: 128.0000000 + free_energy: 15.3273287 + entropy: 34.2573612 + heat_capacity: 58.3961291 + +- temperature: 130.0000000 + free_energy: 15.2579019 + entropy: 35.1692467 + heat_capacity: 59.2334634 + +- temperature: 132.0000000 + free_energy: 15.1866526 + entropy: 36.0798377 + heat_capacity: 60.0503380 + +- temperature: 134.0000000 + free_energy: 15.1135836 + entropy: 36.9888685 + heat_capacity: 60.8471766 + +- temperature: 136.0000000 + free_energy: 15.0386983 + entropy: 37.8960917 + heat_capacity: 61.6244094 + +- temperature: 138.0000000 + free_energy: 14.9620006 + entropy: 38.8012771 + heat_capacity: 62.3824704 + +- temperature: 140.0000000 + free_energy: 14.8834947 + entropy: 39.7042105 + heat_capacity: 63.1217961 + +- temperature: 142.0000000 + free_energy: 14.8031853 + entropy: 40.6046932 + heat_capacity: 63.8428234 + +- temperature: 144.0000000 + free_energy: 14.7210777 + entropy: 41.5025408 + heat_capacity: 64.5459885 + +- temperature: 146.0000000 + free_energy: 14.6371771 + entropy: 42.3975826 + heat_capacity: 65.2317253 + +- temperature: 148.0000000 + free_energy: 14.5514893 + entropy: 43.2896608 + heat_capacity: 65.9004647 + +- temperature: 150.0000000 + free_energy: 14.4640205 + entropy: 44.1786296 + heat_capacity: 66.5526331 + +- temperature: 152.0000000 + free_energy: 14.3747770 + entropy: 45.0643547 + heat_capacity: 67.1886520 + +- temperature: 154.0000000 + free_energy: 14.2837653 + entropy: 45.9467126 + heat_capacity: 67.8089371 + +- temperature: 156.0000000 + free_energy: 14.1909924 + entropy: 46.8255896 + heat_capacity: 68.4138978 + +- temperature: 158.0000000 + free_energy: 14.0964653 + entropy: 47.7008819 + heat_capacity: 69.0039366 + +- temperature: 160.0000000 + free_energy: 14.0001913 + entropy: 48.5724945 + heat_capacity: 69.5794486 + +- temperature: 162.0000000 + free_energy: 13.9021779 + entropy: 49.4403406 + heat_capacity: 70.1408216 + +- temperature: 164.0000000 + free_energy: 13.8024325 + entropy: 50.3043416 + heat_capacity: 70.6884351 + +- temperature: 166.0000000 + free_energy: 13.7009631 + entropy: 51.1644262 + heat_capacity: 71.2226609 + +- temperature: 168.0000000 + free_energy: 13.5977775 + entropy: 52.0205300 + heat_capacity: 71.7438623 + +- temperature: 170.0000000 + free_energy: 13.4928837 + entropy: 52.8725952 + heat_capacity: 72.2523942 + +- temperature: 172.0000000 + free_energy: 13.3862898 + entropy: 53.7205701 + heat_capacity: 72.7486033 + +- temperature: 174.0000000 + free_energy: 13.2780042 + entropy: 54.5644088 + heat_capacity: 73.2328276 + +- temperature: 176.0000000 + free_energy: 13.1680350 + entropy: 55.4040707 + heat_capacity: 73.7053968 + +- temperature: 178.0000000 + free_energy: 13.0563907 + entropy: 56.2395204 + heat_capacity: 74.1666322 + +- temperature: 180.0000000 + free_energy: 12.9430797 + entropy: 57.0707271 + heat_capacity: 74.6168465 + +- temperature: 182.0000000 + free_energy: 12.8281106 + entropy: 57.8976645 + heat_capacity: 75.0563444 + +- temperature: 184.0000000 + free_energy: 12.7114919 + entropy: 58.7203104 + heat_capacity: 75.4854222 + +- temperature: 186.0000000 + free_energy: 12.5932323 + entropy: 59.5386465 + heat_capacity: 75.9043682 + +- temperature: 188.0000000 + free_energy: 12.4733402 + entropy: 60.3526581 + heat_capacity: 76.3134628 + +- temperature: 190.0000000 + free_energy: 12.3518245 + entropy: 61.1623339 + heat_capacity: 76.7129784 + +- temperature: 192.0000000 + free_energy: 12.2286938 + entropy: 61.9676660 + heat_capacity: 77.1031799 + +- temperature: 194.0000000 + free_energy: 12.1039568 + entropy: 62.7686490 + heat_capacity: 77.4843246 + +- temperature: 196.0000000 + free_energy: 11.9776221 + entropy: 63.5652805 + heat_capacity: 77.8566623 + +- temperature: 198.0000000 + free_energy: 11.8496985 + entropy: 64.3575609 + heat_capacity: 78.2204358 + +- temperature: 200.0000000 + free_energy: 11.7201948 + entropy: 65.1454926 + heat_capacity: 78.5758807 + +- temperature: 202.0000000 + free_energy: 11.5891195 + entropy: 65.9290805 + heat_capacity: 78.9232258 + +- temperature: 204.0000000 + free_energy: 11.4564813 + entropy: 66.7083314 + heat_capacity: 79.2626932 + +- temperature: 206.0000000 + free_energy: 11.3222890 + entropy: 67.4832542 + heat_capacity: 79.5944984 + +- temperature: 208.0000000 + free_energy: 11.1865512 + entropy: 68.2538595 + heat_capacity: 79.9188506 + +- temperature: 210.0000000 + free_energy: 11.0492765 + entropy: 69.0201595 + heat_capacity: 80.2359528 + +- temperature: 212.0000000 + free_energy: 10.9104734 + entropy: 69.7821682 + heat_capacity: 80.5460018 + +- temperature: 214.0000000 + free_energy: 10.7701506 + entropy: 70.5399007 + heat_capacity: 80.8491888 + +- temperature: 216.0000000 + free_energy: 10.6283167 + entropy: 71.2933737 + heat_capacity: 81.1456991 + +- temperature: 218.0000000 + free_energy: 10.4849800 + entropy: 72.0426050 + heat_capacity: 81.4357126 + +- temperature: 220.0000000 + free_energy: 10.3401490 + entropy: 72.7876135 + heat_capacity: 81.7194037 + +- temperature: 222.0000000 + free_energy: 10.1938323 + entropy: 73.5284191 + heat_capacity: 81.9969416 + +- temperature: 224.0000000 + free_energy: 10.0460382 + entropy: 74.2650430 + heat_capacity: 82.2684906 + +- temperature: 226.0000000 + free_energy: 9.8967749 + entropy: 74.9975067 + heat_capacity: 82.5342099 + +- temperature: 228.0000000 + free_energy: 9.7460509 + entropy: 75.7258331 + heat_capacity: 82.7942540 + +- temperature: 230.0000000 + free_energy: 9.5938743 + entropy: 76.4500454 + heat_capacity: 83.0487728 + +- temperature: 232.0000000 + free_energy: 9.4402534 + entropy: 77.1701677 + heat_capacity: 83.2979116 + +- temperature: 234.0000000 + free_energy: 9.2851964 + entropy: 77.8862246 + heat_capacity: 83.5418115 + +- temperature: 236.0000000 + free_energy: 9.1287112 + entropy: 78.5982413 + heat_capacity: 83.7806094 + +- temperature: 238.0000000 + free_energy: 8.9708061 + entropy: 79.3062436 + heat_capacity: 84.0144380 + +- temperature: 240.0000000 + free_energy: 8.8114889 + entropy: 80.0102575 + heat_capacity: 84.2434262 + +- temperature: 242.0000000 + free_energy: 8.6507677 + entropy: 80.7103096 + heat_capacity: 84.4676989 + +- temperature: 244.0000000 + free_energy: 8.4886503 + entropy: 81.4064268 + heat_capacity: 84.6873774 + +- temperature: 246.0000000 + free_energy: 8.3251446 + entropy: 82.0986364 + heat_capacity: 84.9025793 + +- temperature: 248.0000000 + free_energy: 8.1602583 + entropy: 82.7869658 + heat_capacity: 85.1134190 + +- temperature: 250.0000000 + free_energy: 7.9939993 + entropy: 83.4714428 + heat_capacity: 85.3200072 + +- temperature: 252.0000000 + free_energy: 7.8263751 + entropy: 84.1520952 + heat_capacity: 85.5224516 + +- temperature: 254.0000000 + free_energy: 7.6573934 + entropy: 84.8289514 + heat_capacity: 85.7208565 + +- temperature: 256.0000000 + free_energy: 7.4870618 + entropy: 85.5020394 + heat_capacity: 85.9153234 + +- temperature: 258.0000000 + free_energy: 7.3153878 + entropy: 86.1713878 + heat_capacity: 86.1059505 + +- temperature: 260.0000000 + free_energy: 7.1423787 + entropy: 86.8370249 + heat_capacity: 86.2928336 + +- temperature: 262.0000000 + free_energy: 6.9680421 + entropy: 87.4989794 + heat_capacity: 86.4760652 + +- temperature: 264.0000000 + free_energy: 6.7923853 + entropy: 88.1572797 + heat_capacity: 86.6557357 + +- temperature: 266.0000000 + free_energy: 6.6154154 + entropy: 88.8119546 + heat_capacity: 86.8319323 + +- temperature: 268.0000000 + free_energy: 6.4371398 + entropy: 89.4630326 + heat_capacity: 87.0047400 + +- temperature: 270.0000000 + free_energy: 6.2575657 + entropy: 90.1105423 + heat_capacity: 87.1742415 + +- temperature: 272.0000000 + free_energy: 6.0767000 + entropy: 90.7545124 + heat_capacity: 87.3405167 + +- temperature: 274.0000000 + free_energy: 5.8945500 + entropy: 91.3949712 + heat_capacity: 87.5036437 + +- temperature: 276.0000000 + free_energy: 5.7111225 + entropy: 92.0319473 + heat_capacity: 87.6636981 + +- temperature: 278.0000000 + free_energy: 5.5264245 + entropy: 92.6654690 + heat_capacity: 87.8207533 + +- temperature: 280.0000000 + free_energy: 5.3404629 + entropy: 93.2955647 + heat_capacity: 87.9748809 + +- temperature: 282.0000000 + free_energy: 5.1532445 + entropy: 93.9222624 + heat_capacity: 88.1261502 + +- temperature: 284.0000000 + free_energy: 4.9647761 + entropy: 94.5455903 + heat_capacity: 88.2746287 + +- temperature: 286.0000000 + free_energy: 4.7750644 + entropy: 95.1655763 + heat_capacity: 88.4203821 + +- temperature: 288.0000000 + free_energy: 4.5841160 + entropy: 95.7822483 + heat_capacity: 88.5634740 + +- temperature: 290.0000000 + free_energy: 4.3919376 + entropy: 96.3956338 + heat_capacity: 88.7039665 + +- temperature: 292.0000000 + free_energy: 4.1985356 + entropy: 97.0057604 + heat_capacity: 88.8419198 + +- temperature: 294.0000000 + free_energy: 4.0039167 + entropy: 97.6126555 + heat_capacity: 88.9773926 + +- temperature: 296.0000000 + free_energy: 3.8080871 + entropy: 98.2163462 + heat_capacity: 89.1104419 + +- temperature: 298.0000000 + free_energy: 3.6110534 + entropy: 98.8168596 + heat_capacity: 89.2411230 + +- temperature: 300.0000000 + free_energy: 3.4128218 + entropy: 99.4142225 + heat_capacity: 89.3694901 + +- temperature: 302.0000000 + free_energy: 3.2133986 + entropy: 100.0084617 + heat_capacity: 89.4955954 + +- temperature: 304.0000000 + free_energy: 3.0127900 + entropy: 100.5996035 + heat_capacity: 89.6194901 + +- temperature: 306.0000000 + free_energy: 2.8110022 + entropy: 101.1876742 + heat_capacity: 89.7412238 + +- temperature: 308.0000000 + free_energy: 2.6080413 + entropy: 101.7727000 + heat_capacity: 89.8608449 + +- temperature: 310.0000000 + free_energy: 2.4039134 + entropy: 102.3547068 + heat_capacity: 89.9784005 + +- temperature: 312.0000000 + free_energy: 2.1986245 + entropy: 102.9337202 + heat_capacity: 90.0939362 + +- temperature: 314.0000000 + free_energy: 1.9921805 + entropy: 103.5097657 + heat_capacity: 90.2074968 + +- temperature: 316.0000000 + free_energy: 1.7845874 + entropy: 104.0828686 + heat_capacity: 90.3191255 + +- temperature: 318.0000000 + free_energy: 1.5758510 + entropy: 104.6530541 + heat_capacity: 90.4288646 + +- temperature: 320.0000000 + free_energy: 1.3659771 + entropy: 105.2203469 + heat_capacity: 90.5367553 + +- temperature: 322.0000000 + free_energy: 1.1549715 + entropy: 105.7847717 + heat_capacity: 90.6428377 + +- temperature: 324.0000000 + free_energy: 0.9428399 + entropy: 106.3463530 + heat_capacity: 90.7471507 + +- temperature: 326.0000000 + free_energy: 0.7295880 + entropy: 106.9051150 + heat_capacity: 90.8497324 + +- temperature: 328.0000000 + free_energy: 0.5152213 + entropy: 107.4610816 + heat_capacity: 90.9506198 + +- temperature: 330.0000000 + free_energy: 0.2997455 + entropy: 108.0142767 + heat_capacity: 91.0498490 + +- temperature: 332.0000000 + free_energy: 0.0831661 + entropy: 108.5647240 + heat_capacity: 91.1474552 + +- temperature: 334.0000000 + free_energy: -0.1345116 + entropy: 109.1124466 + heat_capacity: 91.2434725 + +- temperature: 336.0000000 + free_energy: -0.3532819 + entropy: 109.6574678 + heat_capacity: 91.3379344 + +- temperature: 338.0000000 + free_energy: -0.5731396 + entropy: 110.1998106 + heat_capacity: 91.4308734 + +- temperature: 340.0000000 + free_energy: -0.7940794 + entropy: 110.7394975 + heat_capacity: 91.5223212 + +- temperature: 342.0000000 + free_energy: -1.0160959 + entropy: 111.2765512 + heat_capacity: 91.6123087 + +- temperature: 344.0000000 + free_energy: -1.2391839 + entropy: 111.8109939 + heat_capacity: 91.7008661 + +- temperature: 346.0000000 + free_energy: -1.4633381 + entropy: 112.3428477 + heat_capacity: 91.7880228 + +- temperature: 348.0000000 + free_energy: -1.6885535 + entropy: 112.8721344 + heat_capacity: 91.8738074 + +- temperature: 350.0000000 + free_energy: -1.9148250 + entropy: 113.3988756 + heat_capacity: 91.9582479 + +- temperature: 352.0000000 + free_energy: -2.1421474 + entropy: 113.9230929 + heat_capacity: 92.0413715 + +- temperature: 354.0000000 + free_energy: -2.3705157 + entropy: 114.4448074 + heat_capacity: 92.1232049 + +- temperature: 356.0000000 + free_energy: -2.5999249 + entropy: 114.9640400 + heat_capacity: 92.2037739 + +- temperature: 358.0000000 + free_energy: -2.8303702 + entropy: 115.4808117 + heat_capacity: 92.2831040 + +- temperature: 360.0000000 + free_energy: -3.0618466 + entropy: 115.9951430 + heat_capacity: 92.3612197 + +- temperature: 362.0000000 + free_energy: -3.2943491 + entropy: 116.5070542 + heat_capacity: 92.4381452 + +- temperature: 364.0000000 + free_energy: -3.5278732 + entropy: 117.0165657 + heat_capacity: 92.5139040 + +- temperature: 366.0000000 + free_energy: -3.7624138 + entropy: 117.5236972 + heat_capacity: 92.5885191 + +- temperature: 368.0000000 + free_energy: -3.9979664 + entropy: 118.0284686 + heat_capacity: 92.6620128 + +- temperature: 370.0000000 + free_energy: -4.2345261 + entropy: 118.5308995 + heat_capacity: 92.7344071 + +- temperature: 372.0000000 + free_energy: -4.4720884 + entropy: 119.0310091 + heat_capacity: 92.8057233 + +- temperature: 374.0000000 + free_energy: -4.7106486 + entropy: 119.5288168 + heat_capacity: 92.8759823 + +- temperature: 376.0000000 + free_energy: -4.9502022 + entropy: 120.0243415 + heat_capacity: 92.9452043 + +- temperature: 378.0000000 + free_energy: -5.1907445 + entropy: 120.5176018 + heat_capacity: 93.0134094 + +- temperature: 380.0000000 + free_energy: -5.4322711 + entropy: 121.0086165 + heat_capacity: 93.0806169 + +- temperature: 382.0000000 + free_energy: -5.6747775 + entropy: 121.4974039 + heat_capacity: 93.1468458 + +- temperature: 384.0000000 + free_energy: -5.9182592 + entropy: 121.9839822 + heat_capacity: 93.2121147 + +- temperature: 386.0000000 + free_energy: -6.1627119 + entropy: 122.4683694 + heat_capacity: 93.2764415 + +- temperature: 388.0000000 + free_energy: -6.4081313 + entropy: 122.9505833 + heat_capacity: 93.3398441 + +- temperature: 390.0000000 + free_energy: -6.6545128 + entropy: 123.4306417 + heat_capacity: 93.4023397 + +- temperature: 392.0000000 + free_energy: -6.9018524 + entropy: 123.9085618 + heat_capacity: 93.4639452 + +- temperature: 394.0000000 + free_energy: -7.1501457 + entropy: 124.3843611 + heat_capacity: 93.5246772 + +- temperature: 396.0000000 + free_energy: -7.3993884 + entropy: 124.8580566 + heat_capacity: 93.5845516 + +- temperature: 398.0000000 + free_energy: -7.6495765 + entropy: 125.3296652 + heat_capacity: 93.6435844 + +- temperature: 400.0000000 + free_energy: -7.9007057 + entropy: 125.7992037 + heat_capacity: 93.7017909 + +- temperature: 402.0000000 + free_energy: -8.1527720 + entropy: 126.2666886 + heat_capacity: 93.7591862 + +- temperature: 404.0000000 + free_energy: -8.4057711 + entropy: 126.7321364 + heat_capacity: 93.8157850 + +- temperature: 406.0000000 + free_energy: -8.6596992 + entropy: 127.1955632 + heat_capacity: 93.8716018 + +- temperature: 408.0000000 + free_energy: -8.9145520 + entropy: 127.6569851 + heat_capacity: 93.9266506 + +- temperature: 410.0000000 + free_energy: -9.1703258 + entropy: 128.1164180 + heat_capacity: 93.9809453 + +- temperature: 412.0000000 + free_energy: -9.4270164 + entropy: 128.5738776 + heat_capacity: 94.0344992 + +- temperature: 414.0000000 + free_energy: -9.6846200 + entropy: 129.0293794 + heat_capacity: 94.0873257 + +- temperature: 416.0000000 + free_energy: -9.9431326 + entropy: 129.4829389 + heat_capacity: 94.1394375 + +- temperature: 418.0000000 + free_energy: -10.2025504 + entropy: 129.9345714 + heat_capacity: 94.1908474 + +- temperature: 420.0000000 + free_energy: -10.4628696 + entropy: 130.3842918 + heat_capacity: 94.2415676 + +- temperature: 422.0000000 + free_energy: -10.7240863 + entropy: 130.8321151 + heat_capacity: 94.2916102 + +- temperature: 424.0000000 + free_energy: -10.9861968 + entropy: 131.2780560 + heat_capacity: 94.3409871 + +- temperature: 426.0000000 + free_energy: -11.2491973 + entropy: 131.7221292 + heat_capacity: 94.3897099 + +- temperature: 428.0000000 + free_energy: -11.5130841 + entropy: 132.1643491 + heat_capacity: 94.4377898 + +- temperature: 430.0000000 + free_energy: -11.7778535 + entropy: 132.6047301 + heat_capacity: 94.4852379 + +- temperature: 432.0000000 + free_energy: -12.0435018 + entropy: 133.0432863 + heat_capacity: 94.5320651 + +- temperature: 434.0000000 + free_energy: -12.3100254 + entropy: 133.4800317 + heat_capacity: 94.5782821 + +- temperature: 436.0000000 + free_energy: -12.5774207 + entropy: 133.9149801 + heat_capacity: 94.6238991 + +- temperature: 438.0000000 + free_energy: -12.8456842 + entropy: 134.3481454 + heat_capacity: 94.6689265 + +- temperature: 440.0000000 + free_energy: -13.1148121 + entropy: 134.7795410 + heat_capacity: 94.7133741 + +- temperature: 442.0000000 + free_energy: -13.3848012 + entropy: 135.2091805 + heat_capacity: 94.7572517 + +- temperature: 444.0000000 + free_energy: -13.6556477 + entropy: 135.6370771 + heat_capacity: 94.8005690 + +- temperature: 446.0000000 + free_energy: -13.9273483 + entropy: 136.0632441 + heat_capacity: 94.8433352 + +- temperature: 448.0000000 + free_energy: -14.1998995 + entropy: 136.4876943 + heat_capacity: 94.8855595 + +- temperature: 450.0000000 + free_energy: -14.4732980 + entropy: 136.9104408 + heat_capacity: 94.9272510 + +- temperature: 452.0000000 + free_energy: -14.7475402 + entropy: 137.3314964 + heat_capacity: 94.9684184 + +- temperature: 454.0000000 + free_energy: -15.0226228 + entropy: 137.7508735 + heat_capacity: 95.0090703 + +- temperature: 456.0000000 + free_energy: -15.2985426 + entropy: 138.1685848 + heat_capacity: 95.0492153 + +- temperature: 458.0000000 + free_energy: -15.5752961 + entropy: 138.5846427 + heat_capacity: 95.0888615 + +- temperature: 460.0000000 + free_energy: -15.8528800 + entropy: 138.9990593 + heat_capacity: 95.1280171 + +- temperature: 462.0000000 + free_energy: -16.1312912 + entropy: 139.4118468 + heat_capacity: 95.1666901 + +- temperature: 464.0000000 + free_energy: -16.4105263 + entropy: 139.8230173 + heat_capacity: 95.2048883 + +- temperature: 466.0000000 + free_energy: -16.6905822 + entropy: 140.2325826 + heat_capacity: 95.2426192 + +- temperature: 468.0000000 + free_energy: -16.9714556 + entropy: 140.6405544 + heat_capacity: 95.2798905 + +- temperature: 470.0000000 + free_energy: -17.2531434 + entropy: 141.0469445 + heat_capacity: 95.3167093 + +- temperature: 472.0000000 + free_energy: -17.5356423 + entropy: 141.4517643 + heat_capacity: 95.3530830 + +- temperature: 474.0000000 + free_energy: -17.8189494 + entropy: 141.8550252 + heat_capacity: 95.3890185 + +- temperature: 476.0000000 + free_energy: -18.1030614 + entropy: 142.2567386 + heat_capacity: 95.4245229 + +- temperature: 478.0000000 + free_energy: -18.3879753 + entropy: 142.6569157 + heat_capacity: 95.4596028 + +- temperature: 480.0000000 + free_energy: -18.6736881 + entropy: 143.0555674 + heat_capacity: 95.4942650 + +- temperature: 482.0000000 + free_energy: -18.9601966 + entropy: 143.4527049 + heat_capacity: 95.5285160 + +- temperature: 484.0000000 + free_energy: -19.2474979 + entropy: 143.8483388 + heat_capacity: 95.5623621 + +- temperature: 486.0000000 + free_energy: -19.5355889 + entropy: 144.2424800 + heat_capacity: 95.5958097 + +- temperature: 488.0000000 + free_energy: -19.8244668 + entropy: 144.6351391 + heat_capacity: 95.6288649 + +- temperature: 490.0000000 + free_energy: -20.1141285 + entropy: 145.0263267 + heat_capacity: 95.6615337 + +- temperature: 492.0000000 + free_energy: -20.4045711 + entropy: 145.4160531 + heat_capacity: 95.6938222 + +- temperature: 494.0000000 + free_energy: -20.6957918 + entropy: 145.8043286 + heat_capacity: 95.7257360 + +- temperature: 496.0000000 + free_energy: -20.9877875 + entropy: 146.1911636 + heat_capacity: 95.7572809 + +- temperature: 498.0000000 + free_energy: -21.2805555 + entropy: 146.5765681 + heat_capacity: 95.7884625 + +- temperature: 500.0000000 + free_energy: -21.5740928 + entropy: 146.9605522 + heat_capacity: 95.8192863 + +- temperature: 502.0000000 + free_energy: -21.8683967 + entropy: 147.3431257 + heat_capacity: 95.8497577 + +- temperature: 504.0000000 + free_energy: -22.1634644 + entropy: 147.7242985 + heat_capacity: 95.8798820 + +- temperature: 506.0000000 + free_energy: -22.4592930 + entropy: 148.1040804 + heat_capacity: 95.9096644 + +- temperature: 508.0000000 + free_energy: -22.7558798 + entropy: 148.4824809 + heat_capacity: 95.9391099 + +- temperature: 510.0000000 + free_energy: -23.0532220 + entropy: 148.8595096 + heat_capacity: 95.9682236 + +- temperature: 512.0000000 + free_energy: -23.3513169 + entropy: 149.2351760 + heat_capacity: 95.9970104 + +- temperature: 514.0000000 + free_energy: -23.6501618 + entropy: 149.6094894 + heat_capacity: 96.0254751 + +- temperature: 516.0000000 + free_energy: -23.9497540 + entropy: 149.9824590 + heat_capacity: 96.0536225 + +- temperature: 518.0000000 + free_energy: -24.2500908 + entropy: 150.3540941 + heat_capacity: 96.0814572 + +- temperature: 520.0000000 + free_energy: -24.5511695 + entropy: 150.7244038 + heat_capacity: 96.1089837 + +- temperature: 522.0000000 + free_energy: -24.8529875 + entropy: 151.0933970 + heat_capacity: 96.1362066 + +- temperature: 524.0000000 + free_energy: -25.1555422 + entropy: 151.4610827 + heat_capacity: 96.1631303 + +- temperature: 526.0000000 + free_energy: -25.4588310 + entropy: 151.8274696 + heat_capacity: 96.1897590 + +- temperature: 528.0000000 + free_energy: -25.7628512 + entropy: 152.1925666 + heat_capacity: 96.2160971 + +- temperature: 530.0000000 + free_energy: -26.0676004 + entropy: 152.5563823 + heat_capacity: 96.2421487 + +- temperature: 532.0000000 + free_energy: -26.3730759 + entropy: 152.9189253 + heat_capacity: 96.2679179 + +- temperature: 534.0000000 + free_energy: -26.6792752 + entropy: 153.2802041 + heat_capacity: 96.2934087 + +- temperature: 536.0000000 + free_energy: -26.9861959 + entropy: 153.6402270 + heat_capacity: 96.3186252 + +- temperature: 538.0000000 + free_energy: -27.2938353 + entropy: 153.9990025 + heat_capacity: 96.3435711 + +- temperature: 540.0000000 + free_energy: -27.6021911 + entropy: 154.3565389 + heat_capacity: 96.3682502 + +- temperature: 542.0000000 + free_energy: -27.9112606 + entropy: 154.7128442 + heat_capacity: 96.3926665 + +- temperature: 544.0000000 + free_energy: -28.2210416 + entropy: 155.0679265 + heat_capacity: 96.4168235 + +- temperature: 546.0000000 + free_energy: -28.5315315 + entropy: 155.4217940 + heat_capacity: 96.4407248 + +- temperature: 548.0000000 + free_energy: -28.8427280 + entropy: 155.7744546 + heat_capacity: 96.4643740 + +- temperature: 550.0000000 + free_energy: -29.1546286 + entropy: 156.1259162 + heat_capacity: 96.4877747 + +- temperature: 552.0000000 + free_energy: -29.4672309 + entropy: 156.4761865 + heat_capacity: 96.5109302 + +- temperature: 554.0000000 + free_energy: -29.7805325 + entropy: 156.8252733 + heat_capacity: 96.5338440 + +- temperature: 556.0000000 + free_energy: -30.0945312 + entropy: 157.1731843 + heat_capacity: 96.5565193 + +- temperature: 558.0000000 + free_energy: -30.4092245 + entropy: 157.5199271 + heat_capacity: 96.5789595 + +- temperature: 560.0000000 + free_energy: -30.7246101 + entropy: 157.8655091 + heat_capacity: 96.6011677 + +- temperature: 562.0000000 + free_energy: -31.0406857 + entropy: 158.2099379 + heat_capacity: 96.6231471 + +- temperature: 564.0000000 + free_energy: -31.3574491 + entropy: 158.5532208 + heat_capacity: 96.6449008 + +- temperature: 566.0000000 + free_energy: -31.6748979 + entropy: 158.8953651 + heat_capacity: 96.6664319 + +- temperature: 568.0000000 + free_energy: -31.9930298 + entropy: 159.2363782 + heat_capacity: 96.6877433 + +- temperature: 570.0000000 + free_energy: -32.3118426 + entropy: 159.5762671 + heat_capacity: 96.7088380 + +- temperature: 572.0000000 + free_energy: -32.6313341 + entropy: 159.9150391 + heat_capacity: 96.7297190 + +- temperature: 574.0000000 + free_energy: -32.9515020 + entropy: 160.2527011 + heat_capacity: 96.7503890 + +- temperature: 576.0000000 + free_energy: -33.2723442 + entropy: 160.5892601 + heat_capacity: 96.7708509 + +- temperature: 578.0000000 + free_energy: -33.5938584 + entropy: 160.9247231 + heat_capacity: 96.7911074 + +- temperature: 580.0000000 + free_energy: -33.9160424 + entropy: 161.2590970 + heat_capacity: 96.8111613 + +- temperature: 582.0000000 + free_energy: -34.2388940 + entropy: 161.5923886 + heat_capacity: 96.8310152 + +- temperature: 584.0000000 + free_energy: -34.5624112 + entropy: 161.9246045 + heat_capacity: 96.8506718 + +- temperature: 586.0000000 + free_energy: -34.8865917 + entropy: 162.2557516 + heat_capacity: 96.8701336 + +- temperature: 588.0000000 + free_energy: -35.2114335 + entropy: 162.5858363 + heat_capacity: 96.8894032 + +- temperature: 590.0000000 + free_energy: -35.5369344 + entropy: 162.9148653 + heat_capacity: 96.9084831 + +- temperature: 592.0000000 + free_energy: -35.8630923 + entropy: 163.2428451 + heat_capacity: 96.9273757 + +- temperature: 594.0000000 + free_energy: -36.1899051 + entropy: 163.5697822 + heat_capacity: 96.9460836 + +- temperature: 596.0000000 + free_energy: -36.5173707 + entropy: 163.8956828 + heat_capacity: 96.9646089 + +- temperature: 598.0000000 + free_energy: -36.8454871 + entropy: 164.2205535 + heat_capacity: 96.9829542 + +- temperature: 600.0000000 + free_energy: -37.1742522 + entropy: 164.5444003 + heat_capacity: 97.0011217 + +- temperature: 602.0000000 + free_energy: -37.5036640 + entropy: 164.8672297 + heat_capacity: 97.0191136 + +- temperature: 604.0000000 + free_energy: -37.8337205 + entropy: 165.1890477 + heat_capacity: 97.0369323 + +- temperature: 606.0000000 + free_energy: -38.1644195 + entropy: 165.5098604 + heat_capacity: 97.0545799 + +- temperature: 608.0000000 + free_energy: -38.4957592 + entropy: 165.8296740 + heat_capacity: 97.0720586 + +- temperature: 610.0000000 + free_energy: -38.8277376 + entropy: 166.1484944 + heat_capacity: 97.0893706 + +- temperature: 612.0000000 + free_energy: -39.1603526 + entropy: 166.4663276 + heat_capacity: 97.1065178 + +- temperature: 614.0000000 + free_energy: -39.4936022 + entropy: 166.7831794 + heat_capacity: 97.1235025 + +- temperature: 616.0000000 + free_energy: -39.8274846 + entropy: 167.0990559 + heat_capacity: 97.1403265 + +- temperature: 618.0000000 + free_energy: -40.1619978 + entropy: 167.4139627 + heat_capacity: 97.1569920 + +- temperature: 620.0000000 + free_energy: -40.4971398 + entropy: 167.7279057 + heat_capacity: 97.1735009 + +- temperature: 622.0000000 + free_energy: -40.8329088 + entropy: 168.0408904 + heat_capacity: 97.1898551 + +- temperature: 624.0000000 + free_energy: -41.1693028 + entropy: 168.3529227 + heat_capacity: 97.2060566 + +- temperature: 626.0000000 + free_energy: -41.5063199 + entropy: 168.6640080 + heat_capacity: 97.2221072 + +- temperature: 628.0000000 + free_energy: -41.8439582 + entropy: 168.9741520 + heat_capacity: 97.2380088 + +- temperature: 630.0000000 + free_energy: -42.1822158 + entropy: 169.2833602 + heat_capacity: 97.2537632 + +- temperature: 632.0000000 + free_energy: -42.5210910 + entropy: 169.5916381 + heat_capacity: 97.2693723 + +- temperature: 634.0000000 + free_energy: -42.8605818 + entropy: 169.8989910 + heat_capacity: 97.2848377 + +- temperature: 636.0000000 + free_energy: -43.2006863 + entropy: 170.2054243 + heat_capacity: 97.3001612 + +- temperature: 638.0000000 + free_energy: -43.5414029 + entropy: 170.5109434 + heat_capacity: 97.3153446 + +- temperature: 640.0000000 + free_energy: -43.8827295 + entropy: 170.8155536 + heat_capacity: 97.3303896 + +- temperature: 642.0000000 + free_energy: -44.2246645 + entropy: 171.1192601 + heat_capacity: 97.3452977 + +- temperature: 644.0000000 + free_energy: -44.5672059 + entropy: 171.4220681 + heat_capacity: 97.3600707 + +- temperature: 646.0000000 + free_energy: -44.9103521 + entropy: 171.7239828 + heat_capacity: 97.3747102 + +- temperature: 648.0000000 + free_energy: -45.2541013 + entropy: 172.0250092 + heat_capacity: 97.3892177 + +- temperature: 650.0000000 + free_energy: -45.5984516 + entropy: 172.3251525 + heat_capacity: 97.4035949 + +- temperature: 652.0000000 + free_energy: -45.9434013 + entropy: 172.6244176 + heat_capacity: 97.4178432 + +- temperature: 654.0000000 + free_energy: -46.2889487 + entropy: 172.9228096 + heat_capacity: 97.4319642 + +- temperature: 656.0000000 + free_energy: -46.6350920 + entropy: 173.2203334 + heat_capacity: 97.4459595 + +- temperature: 658.0000000 + free_energy: -46.9818294 + entropy: 173.5169939 + heat_capacity: 97.4598304 + +- temperature: 660.0000000 + free_energy: -47.3291594 + entropy: 173.8127960 + heat_capacity: 97.4735785 + +- temperature: 662.0000000 + free_energy: -47.6770801 + entropy: 174.1077445 + heat_capacity: 97.4872052 + +- temperature: 664.0000000 + free_energy: -48.0255898 + entropy: 174.4018441 + heat_capacity: 97.5007118 + +- temperature: 666.0000000 + free_energy: -48.3746869 + entropy: 174.6950997 + heat_capacity: 97.5140999 + +- temperature: 668.0000000 + free_energy: -48.7243696 + entropy: 174.9875160 + heat_capacity: 97.5273707 + +- temperature: 670.0000000 + free_energy: -49.0746364 + entropy: 175.2790975 + heat_capacity: 97.5405257 + +- temperature: 672.0000000 + free_energy: -49.4254855 + entropy: 175.5698490 + heat_capacity: 97.5535661 + +- temperature: 674.0000000 + free_energy: -49.7769152 + entropy: 175.8597750 + heat_capacity: 97.5664933 + +- temperature: 676.0000000 + free_energy: -50.1289240 + entropy: 176.1488801 + heat_capacity: 97.5793086 + +- temperature: 678.0000000 + free_energy: -50.4815102 + entropy: 176.4371689 + heat_capacity: 97.5920132 + +- temperature: 680.0000000 + free_energy: -50.8346721 + entropy: 176.7246457 + heat_capacity: 97.6046085 + +- temperature: 682.0000000 + free_energy: -51.1884082 + entropy: 177.0113151 + heat_capacity: 97.6170957 + +- temperature: 684.0000000 + free_energy: -51.5427169 + entropy: 177.2971815 + heat_capacity: 97.6294759 + +- temperature: 686.0000000 + free_energy: -51.8975964 + entropy: 177.5822492 + heat_capacity: 97.6417504 + +- temperature: 688.0000000 + free_energy: -52.2530453 + entropy: 177.8665226 + heat_capacity: 97.6539205 + +- temperature: 690.0000000 + free_energy: -52.6090620 + entropy: 178.1500060 + heat_capacity: 97.6659872 + +- temperature: 692.0000000 + free_energy: -52.9656448 + entropy: 178.4327036 + heat_capacity: 97.6779518 + +- temperature: 694.0000000 + free_energy: -53.3227923 + entropy: 178.7146198 + heat_capacity: 97.6898153 + +- temperature: 696.0000000 + free_energy: -53.6805028 + entropy: 178.9957587 + heat_capacity: 97.7015789 + +- temperature: 698.0000000 + free_energy: -54.0387748 + entropy: 179.2761245 + heat_capacity: 97.7132438 + +- temperature: 700.0000000 + free_energy: -54.3976068 + entropy: 179.5557214 + heat_capacity: 97.7248109 + +- temperature: 702.0000000 + free_energy: -54.7569972 + entropy: 179.8345534 + heat_capacity: 97.7362815 + +- temperature: 704.0000000 + free_energy: -55.1169445 + entropy: 180.1126246 + heat_capacity: 97.7476565 + +- temperature: 706.0000000 + free_energy: -55.4774472 + entropy: 180.3899391 + heat_capacity: 97.7589371 + +- temperature: 708.0000000 + free_energy: -55.8385037 + entropy: 180.6665009 + heat_capacity: 97.7701241 + +- temperature: 710.0000000 + free_energy: -56.2001127 + entropy: 180.9423140 + heat_capacity: 97.7812188 + +- temperature: 712.0000000 + free_energy: -56.5622725 + entropy: 181.2173824 + heat_capacity: 97.7922221 + +- temperature: 714.0000000 + free_energy: -56.9249817 + entropy: 181.4917098 + heat_capacity: 97.8031349 + +- temperature: 716.0000000 + free_energy: -57.2882389 + entropy: 181.7653004 + heat_capacity: 97.8139583 + +- temperature: 718.0000000 + free_energy: -57.6520424 + entropy: 182.0381578 + heat_capacity: 97.8246932 + +- temperature: 720.0000000 + free_energy: -58.0163910 + entropy: 182.3102860 + heat_capacity: 97.8353407 + +- temperature: 722.0000000 + free_energy: -58.3812831 + entropy: 182.5816888 + heat_capacity: 97.8459015 + +- temperature: 724.0000000 + free_energy: -58.7467173 + entropy: 182.8523698 + heat_capacity: 97.8563768 + +- temperature: 726.0000000 + free_energy: -59.1126921 + entropy: 183.1223330 + heat_capacity: 97.8667673 + +- temperature: 728.0000000 + free_energy: -59.4792061 + entropy: 183.3915819 + heat_capacity: 97.8770740 + +- temperature: 730.0000000 + free_energy: -59.8462580 + entropy: 183.6601203 + heat_capacity: 97.8872977 + +- temperature: 732.0000000 + free_energy: -60.2138461 + entropy: 183.9279519 + heat_capacity: 97.8974395 + +- temperature: 734.0000000 + free_energy: -60.5819693 + entropy: 184.1950802 + heat_capacity: 97.9075001 + +- temperature: 736.0000000 + free_energy: -60.9506260 + entropy: 184.4615089 + heat_capacity: 97.9174804 + +- temperature: 738.0000000 + free_energy: -61.3198149 + entropy: 184.7272416 + heat_capacity: 97.9273812 + +- temperature: 740.0000000 + free_energy: -61.6895345 + entropy: 184.9922818 + heat_capacity: 97.9372034 + +- temperature: 742.0000000 + free_energy: -62.0597835 + entropy: 185.2566331 + heat_capacity: 97.9469478 + +- temperature: 744.0000000 + free_energy: -62.4305606 + entropy: 185.5202989 + heat_capacity: 97.9566153 + +- temperature: 746.0000000 + free_energy: -62.8018643 + entropy: 185.7832827 + heat_capacity: 97.9662066 + +- temperature: 748.0000000 + free_energy: -63.1736933 + entropy: 186.0455880 + heat_capacity: 97.9757225 + +- temperature: 750.0000000 + free_energy: -63.5460462 + entropy: 186.3072182 + heat_capacity: 97.9851638 + +- temperature: 752.0000000 + free_energy: -63.9189217 + entropy: 186.5681767 + heat_capacity: 97.9945313 + +- temperature: 754.0000000 + free_energy: -64.2923184 + entropy: 186.8284668 + heat_capacity: 98.0038257 + +- temperature: 756.0000000 + free_energy: -64.6662351 + entropy: 187.0880920 + heat_capacity: 98.0130478 + +- temperature: 758.0000000 + free_energy: -65.0406704 + entropy: 187.3470555 + heat_capacity: 98.0221984 + +- temperature: 760.0000000 + free_energy: -65.4156229 + entropy: 187.6053606 + heat_capacity: 98.0312781 + +- temperature: 762.0000000 + free_energy: -65.7910914 + entropy: 187.8630106 + heat_capacity: 98.0402878 + +- temperature: 764.0000000 + free_energy: -66.1670745 + entropy: 188.1200089 + heat_capacity: 98.0492280 + +- temperature: 766.0000000 + free_energy: -66.5435710 + entropy: 188.3763585 + heat_capacity: 98.0580996 + +- temperature: 768.0000000 + free_energy: -66.9205795 + entropy: 188.6320627 + heat_capacity: 98.0669033 + +- temperature: 770.0000000 + free_energy: -67.2980988 + entropy: 188.8871246 + heat_capacity: 98.0756396 + +- temperature: 772.0000000 + free_energy: -67.6761276 + entropy: 189.1415476 + heat_capacity: 98.0843093 + +- temperature: 774.0000000 + free_energy: -68.0546646 + entropy: 189.3953345 + heat_capacity: 98.0929131 + +- temperature: 776.0000000 + free_energy: -68.4337085 + entropy: 189.6484887 + heat_capacity: 98.1014517 + +- temperature: 778.0000000 + free_energy: -68.8132581 + entropy: 189.9010132 + heat_capacity: 98.1099256 + +- temperature: 780.0000000 + free_energy: -69.1933121 + entropy: 190.1529109 + heat_capacity: 98.1183355 + +- temperature: 782.0000000 + free_energy: -69.5738693 + entropy: 190.4041851 + heat_capacity: 98.1266822 + +- temperature: 784.0000000 + free_energy: -69.9549284 + entropy: 190.6548387 + heat_capacity: 98.1349661 + +- temperature: 786.0000000 + free_energy: -70.3364883 + entropy: 190.9048747 + heat_capacity: 98.1431879 + +- temperature: 788.0000000 + free_energy: -70.7185475 + entropy: 191.1542961 + heat_capacity: 98.1513483 + +- temperature: 790.0000000 + free_energy: -71.1011050 + entropy: 191.4031059 + heat_capacity: 98.1594479 + +- temperature: 792.0000000 + free_energy: -71.4841596 + entropy: 191.6513070 + heat_capacity: 98.1674872 + +- temperature: 794.0000000 + free_energy: -71.8677099 + entropy: 191.8989023 + heat_capacity: 98.1754669 + +- temperature: 796.0000000 + free_energy: -72.2517548 + entropy: 192.1458947 + heat_capacity: 98.1833875 + +- temperature: 798.0000000 + free_energy: -72.6362930 + entropy: 192.3922871 + heat_capacity: 98.1912496 + +- temperature: 800.0000000 + free_energy: -73.0213235 + entropy: 192.6380823 + heat_capacity: 98.1990537 + +- temperature: 802.0000000 + free_energy: -73.4068450 + entropy: 192.8832833 + heat_capacity: 98.2068006 + +- temperature: 804.0000000 + free_energy: -73.7928563 + entropy: 193.1278927 + heat_capacity: 98.2144906 + +- temperature: 806.0000000 + free_energy: -74.1793562 + entropy: 193.3719135 + heat_capacity: 98.2221244 + +- temperature: 808.0000000 + free_energy: -74.5663435 + entropy: 193.6153484 + heat_capacity: 98.2297025 + +- temperature: 810.0000000 + free_energy: -74.9538172 + entropy: 193.8582001 + heat_capacity: 98.2372255 + +- temperature: 812.0000000 + free_energy: -75.3417759 + entropy: 194.1004714 + heat_capacity: 98.2446938 + +- temperature: 814.0000000 + free_energy: -75.7302187 + entropy: 194.3421650 + heat_capacity: 98.2521080 + +- temperature: 816.0000000 + free_energy: -76.1191442 + entropy: 194.5832836 + heat_capacity: 98.2594686 + +- temperature: 818.0000000 + free_energy: -76.5085514 + entropy: 194.8238300 + heat_capacity: 98.2667762 + +- temperature: 820.0000000 + free_energy: -76.8984391 + entropy: 195.0638066 + heat_capacity: 98.2740312 + +- temperature: 822.0000000 + free_energy: -77.2888063 + entropy: 195.3032163 + heat_capacity: 98.2812342 + +- temperature: 824.0000000 + free_energy: -77.6796516 + entropy: 195.5420617 + heat_capacity: 98.2883856 + +- temperature: 826.0000000 + free_energy: -78.0709741 + entropy: 195.7803453 + heat_capacity: 98.2954859 + +- temperature: 828.0000000 + free_energy: -78.4627726 + entropy: 196.0180698 + heat_capacity: 98.3025356 + +- temperature: 830.0000000 + free_energy: -78.8550460 + entropy: 196.2552376 + heat_capacity: 98.3095352 + +- temperature: 832.0000000 + free_energy: -79.2477932 + entropy: 196.4918515 + heat_capacity: 98.3164851 + +- temperature: 834.0000000 + free_energy: -79.6410131 + entropy: 196.7279139 + heat_capacity: 98.3233859 + +- temperature: 836.0000000 + free_energy: -80.0347045 + entropy: 196.9634273 + heat_capacity: 98.3302379 + +- temperature: 838.0000000 + free_energy: -80.4288664 + entropy: 197.1983943 + heat_capacity: 98.3370417 + +- temperature: 840.0000000 + free_energy: -80.8234977 + entropy: 197.4328174 + heat_capacity: 98.3437977 + +- temperature: 842.0000000 + free_energy: -81.2185973 + entropy: 197.6666989 + heat_capacity: 98.3505063 + +- temperature: 844.0000000 + free_energy: -81.6141642 + entropy: 197.9000415 + heat_capacity: 98.3571680 + +- temperature: 846.0000000 + free_energy: -82.0101971 + entropy: 198.1328475 + heat_capacity: 98.3637832 + +- temperature: 848.0000000 + free_energy: -82.4066952 + entropy: 198.3651193 + heat_capacity: 98.3703524 + +- temperature: 850.0000000 + free_energy: -82.8036573 + entropy: 198.5968594 + heat_capacity: 98.3768759 + +- temperature: 852.0000000 + free_energy: -83.2010823 + entropy: 198.8280701 + heat_capacity: 98.3833542 + +- temperature: 854.0000000 + free_energy: -83.5989692 + entropy: 199.0587538 + heat_capacity: 98.3897877 + +- temperature: 856.0000000 + free_energy: -83.9973169 + entropy: 199.2889130 + heat_capacity: 98.3961768 + +- temperature: 858.0000000 + free_energy: -84.3961245 + entropy: 199.5185498 + heat_capacity: 98.4025219 + +- temperature: 860.0000000 + free_energy: -84.7953908 + entropy: 199.7476668 + heat_capacity: 98.4088235 + +- temperature: 862.0000000 + free_energy: -85.1951148 + entropy: 199.9762661 + heat_capacity: 98.4150818 + +- temperature: 864.0000000 + free_energy: -85.5952955 + entropy: 200.2043500 + heat_capacity: 98.4212974 + +- temperature: 866.0000000 + free_energy: -85.9959319 + entropy: 200.4319210 + heat_capacity: 98.4274705 + +- temperature: 868.0000000 + free_energy: -86.3970229 + entropy: 200.6589811 + heat_capacity: 98.4336017 + +- temperature: 870.0000000 + free_energy: -86.7985675 + entropy: 200.8855328 + heat_capacity: 98.4396912 + +- temperature: 872.0000000 + free_energy: -87.2005647 + entropy: 201.1115782 + heat_capacity: 98.4457394 + +- temperature: 874.0000000 + free_energy: -87.6030134 + entropy: 201.3371195 + heat_capacity: 98.4517467 + +- temperature: 876.0000000 + free_energy: -88.0059128 + entropy: 201.5621590 + heat_capacity: 98.4577135 + +- temperature: 878.0000000 + free_energy: -88.4092617 + entropy: 201.7866988 + heat_capacity: 98.4636402 + +- temperature: 880.0000000 + free_energy: -88.8130593 + entropy: 202.0107412 + heat_capacity: 98.4695270 + +- temperature: 882.0000000 + free_energy: -89.2173044 + entropy: 202.2342883 + heat_capacity: 98.4753744 + +- temperature: 884.0000000 + free_energy: -89.6219961 + entropy: 202.4573423 + heat_capacity: 98.4811826 + +- temperature: 886.0000000 + free_energy: -90.0271334 + entropy: 202.6799052 + heat_capacity: 98.4869521 + +- temperature: 888.0000000 + free_energy: -90.4327154 + entropy: 202.9019793 + heat_capacity: 98.4926832 + +- temperature: 890.0000000 + free_energy: -90.8387410 + entropy: 203.1235667 + heat_capacity: 98.4983762 + +- temperature: 892.0000000 + free_energy: -91.2452093 + entropy: 203.3446694 + heat_capacity: 98.5040315 + +- temperature: 894.0000000 + free_energy: -91.6521194 + entropy: 203.5652895 + heat_capacity: 98.5096494 + +- temperature: 896.0000000 + free_energy: -92.0594702 + entropy: 203.7854291 + heat_capacity: 98.5152302 + +- temperature: 898.0000000 + free_energy: -92.4672608 + entropy: 204.0050903 + heat_capacity: 98.5207742 + +- temperature: 900.0000000 + free_energy: -92.8754902 + entropy: 204.2242751 + heat_capacity: 98.5262818 + +- temperature: 902.0000000 + free_energy: -93.2841575 + entropy: 204.4429856 + heat_capacity: 98.5317533 + +- temperature: 904.0000000 + free_energy: -93.6932618 + entropy: 204.6612237 + heat_capacity: 98.5371890 + +- temperature: 906.0000000 + free_energy: -94.1028021 + entropy: 204.8789915 + heat_capacity: 98.5425892 + +- temperature: 908.0000000 + free_energy: -94.5127775 + entropy: 205.0962910 + heat_capacity: 98.5479542 + +- temperature: 910.0000000 + free_energy: -94.9231870 + entropy: 205.3131241 + heat_capacity: 98.5532843 + +- temperature: 912.0000000 + free_energy: -95.3340297 + entropy: 205.5294929 + heat_capacity: 98.5585798 + +- temperature: 914.0000000 + free_energy: -95.7453046 + entropy: 205.7453992 + heat_capacity: 98.5638411 + +- temperature: 916.0000000 + free_energy: -96.1570110 + entropy: 205.9608451 + heat_capacity: 98.5690683 + +- temperature: 918.0000000 + free_energy: -96.5691477 + entropy: 206.1758325 + heat_capacity: 98.5742619 + +- temperature: 920.0000000 + free_energy: -96.9817140 + entropy: 206.3903632 + heat_capacity: 98.5794221 + +- temperature: 922.0000000 + free_energy: -97.3947089 + entropy: 206.6044393 + heat_capacity: 98.5845491 + +- temperature: 924.0000000 + free_energy: -97.8081314 + entropy: 206.8180626 + heat_capacity: 98.5896433 + +- temperature: 926.0000000 + free_energy: -98.2219808 + entropy: 207.0312349 + heat_capacity: 98.5947049 + +- temperature: 928.0000000 + free_energy: -98.6362561 + entropy: 207.2439582 + heat_capacity: 98.5997343 + +- temperature: 930.0000000 + free_energy: -99.0509564 + entropy: 207.4562344 + heat_capacity: 98.6047316 + +- temperature: 932.0000000 + free_energy: -99.4660807 + entropy: 207.6680652 + heat_capacity: 98.6096972 + +- temperature: 934.0000000 + free_energy: -99.8816283 + entropy: 207.8794526 + heat_capacity: 98.6146313 + +- temperature: 936.0000000 + free_energy: -100.2975982 + entropy: 208.0903983 + heat_capacity: 98.6195342 + +- temperature: 938.0000000 + free_energy: -100.7139896 + entropy: 208.3009042 + heat_capacity: 98.6244062 + +- temperature: 940.0000000 + free_energy: -101.1308016 + entropy: 208.5109721 + heat_capacity: 98.6292474 + +- temperature: 942.0000000 + free_energy: -101.5480332 + entropy: 208.7206037 + heat_capacity: 98.6340582 + +- temperature: 944.0000000 + free_energy: -101.9656837 + entropy: 208.9298009 + heat_capacity: 98.6388389 + +- temperature: 946.0000000 + free_energy: -102.3837521 + entropy: 209.1385655 + heat_capacity: 98.6435896 + +- temperature: 948.0000000 + free_energy: -102.8022377 + entropy: 209.3468991 + heat_capacity: 98.6483106 + +- temperature: 950.0000000 + free_energy: -103.2211394 + entropy: 209.5548037 + heat_capacity: 98.6530022 + +- temperature: 952.0000000 + free_energy: -103.6404566 + entropy: 209.7622808 + heat_capacity: 98.6576646 + +- temperature: 954.0000000 + free_energy: -104.0601883 + entropy: 209.9693322 + heat_capacity: 98.6622981 + +- temperature: 956.0000000 + free_energy: -104.4803336 + entropy: 210.1759598 + heat_capacity: 98.6669029 + +- temperature: 958.0000000 + free_energy: -104.9008918 + entropy: 210.3821650 + heat_capacity: 98.6714791 + +- temperature: 960.0000000 + free_energy: -105.3218620 + entropy: 210.5879498 + heat_capacity: 98.6760272 + +- temperature: 962.0000000 + free_energy: -105.7432434 + entropy: 210.7933157 + heat_capacity: 98.6805472 + +- temperature: 964.0000000 + free_energy: -106.1650350 + entropy: 210.9982645 + heat_capacity: 98.6850394 + +- temperature: 966.0000000 + free_energy: -106.5872361 + entropy: 211.2027978 + heat_capacity: 98.6895041 + +- temperature: 968.0000000 + free_energy: -107.0098459 + entropy: 211.4069172 + heat_capacity: 98.6939414 + +- temperature: 970.0000000 + free_energy: -107.4328635 + entropy: 211.6106245 + heat_capacity: 98.6983517 + +- temperature: 972.0000000 + free_energy: -107.8562882 + entropy: 211.8139213 + heat_capacity: 98.7027350 + +- temperature: 974.0000000 + free_energy: -108.2801189 + entropy: 212.0168092 + heat_capacity: 98.7070917 + +- temperature: 976.0000000 + free_energy: -108.7043551 + entropy: 212.2192898 + heat_capacity: 98.7114219 + +- temperature: 978.0000000 + free_energy: -109.1289958 + entropy: 212.4213647 + heat_capacity: 98.7157259 + +- temperature: 980.0000000 + free_energy: -109.5540403 + entropy: 212.6230356 + heat_capacity: 98.7200039 + +- temperature: 982.0000000 + free_energy: -109.9794877 + entropy: 212.8243040 + heat_capacity: 98.7242560 + +- temperature: 984.0000000 + free_energy: -110.4053373 + entropy: 213.0251716 + heat_capacity: 98.7284825 + +- temperature: 986.0000000 + free_energy: -110.8315881 + entropy: 213.2256398 + heat_capacity: 98.7326836 + +- temperature: 988.0000000 + free_energy: -111.2582395 + entropy: 213.4257104 + heat_capacity: 98.7368595 + +- temperature: 990.0000000 + free_energy: -111.6852907 + entropy: 213.6253847 + heat_capacity: 98.7410103 + +- temperature: 992.0000000 + free_energy: -112.1127408 + entropy: 213.8246645 + heat_capacity: 98.7451364 + +- temperature: 994.0000000 + free_energy: -112.5405891 + entropy: 214.0235511 + heat_capacity: 98.7492379 + +- temperature: 996.0000000 + free_energy: -112.9688348 + entropy: 214.2220462 + heat_capacity: 98.7533149 + +- temperature: 998.0000000 + free_energy: -113.3974770 + entropy: 214.4201513 + heat_capacity: 98.7573677 + +- temperature: 1000.0000000 + free_energy: -113.8265151 + entropy: 214.6178678 + heat_capacity: 98.7613965 + +- temperature: 1002.0000000 + free_energy: -114.2559482 + entropy: 214.8151974 + heat_capacity: 98.7654014 + +- temperature: 1004.0000000 + free_energy: -114.6857756 + entropy: 215.0121414 + heat_capacity: 98.7693827 + +- temperature: 1006.0000000 + free_energy: -115.1159966 + entropy: 215.2087014 + heat_capacity: 98.7733405 + +- temperature: 1008.0000000 + free_energy: -115.5466102 + entropy: 215.4048788 + heat_capacity: 98.7772750 + +- temperature: 1010.0000000 + free_energy: -115.9776158 + entropy: 215.6006752 + heat_capacity: 98.7811864 + +- temperature: 1012.0000000 + free_energy: -116.4090126 + entropy: 215.7960919 + heat_capacity: 98.7850749 + +- temperature: 1014.0000000 + free_energy: -116.8407999 + entropy: 215.9911305 + heat_capacity: 98.7889407 + +- temperature: 1016.0000000 + free_energy: -117.2729769 + entropy: 216.1857924 + heat_capacity: 98.7927838 + +- temperature: 1018.0000000 + free_energy: -117.7055428 + entropy: 216.3800789 + heat_capacity: 98.7966046 + +- temperature: 1020.0000000 + free_energy: -118.1384970 + entropy: 216.5739917 + heat_capacity: 98.8004031 + +- temperature: 1022.0000000 + free_energy: -118.5718386 + entropy: 216.7675320 + heat_capacity: 98.8041796 + +- temperature: 1024.0000000 + free_energy: -119.0055669 + entropy: 216.9607013 + heat_capacity: 98.8079342 + +- temperature: 1026.0000000 + free_energy: -119.4396811 + entropy: 217.1535009 + heat_capacity: 98.8116671 + +- temperature: 1028.0000000 + free_energy: -119.8741806 + entropy: 217.3459324 + heat_capacity: 98.8153785 + +- temperature: 1030.0000000 + free_energy: -120.3090646 + entropy: 217.5379970 + heat_capacity: 98.8190684 + +- temperature: 1032.0000000 + free_energy: -120.7443324 + entropy: 217.7296962 + heat_capacity: 98.8227372 + +- temperature: 1034.0000000 + free_energy: -121.1799832 + entropy: 217.9210314 + heat_capacity: 98.8263849 + +- temperature: 1036.0000000 + free_energy: -121.6160162 + entropy: 218.1120038 + heat_capacity: 98.8300117 + +- temperature: 1038.0000000 + free_energy: -122.0524309 + entropy: 218.3026149 + heat_capacity: 98.8336177 + +- temperature: 1040.0000000 + free_energy: -122.4892265 + entropy: 218.4928660 + heat_capacity: 98.8372032 + +- temperature: 1042.0000000 + free_energy: -122.9264022 + entropy: 218.6827584 + heat_capacity: 98.8407683 + +- temperature: 1044.0000000 + free_energy: -123.3639573 + entropy: 218.8722935 + heat_capacity: 98.8443131 + +- temperature: 1046.0000000 + free_energy: -123.8018911 + entropy: 219.0614727 + heat_capacity: 98.8478377 + +- temperature: 1048.0000000 + free_energy: -124.2402029 + entropy: 219.2502972 + heat_capacity: 98.8513424 + +- temperature: 1050.0000000 + free_energy: -124.6788920 + entropy: 219.4387683 + heat_capacity: 98.8548273 + +- temperature: 1052.0000000 + free_energy: -125.1179578 + entropy: 219.6268874 + heat_capacity: 98.8582926 + +- temperature: 1054.0000000 + free_energy: -125.5573994 + entropy: 219.8146558 + heat_capacity: 98.8617383 + +- temperature: 1056.0000000 + free_energy: -125.9972161 + entropy: 220.0020747 + heat_capacity: 98.8651646 + +- temperature: 1058.0000000 + free_energy: -126.4374074 + entropy: 220.1891455 + heat_capacity: 98.8685717 + +- temperature: 1060.0000000 + free_energy: -126.8779725 + entropy: 220.3758694 + heat_capacity: 98.8719597 + +- temperature: 1062.0000000 + free_energy: -127.3189107 + entropy: 220.5622477 + heat_capacity: 98.8753288 + +- temperature: 1064.0000000 + free_energy: -127.7602213 + entropy: 220.7482816 + heat_capacity: 98.8786791 + +- temperature: 1066.0000000 + free_energy: -128.2019036 + entropy: 220.9339724 + heat_capacity: 98.8820107 + +- temperature: 1068.0000000 + free_energy: -128.6439569 + entropy: 221.1193214 + heat_capacity: 98.8853238 + +- temperature: 1070.0000000 + free_energy: -129.0863806 + entropy: 221.3043299 + heat_capacity: 98.8886185 + +- temperature: 1072.0000000 + free_energy: -129.5291740 + entropy: 221.4889989 + heat_capacity: 98.8918949 + +- temperature: 1074.0000000 + free_energy: -129.9723364 + entropy: 221.6733299 + heat_capacity: 98.8951533 + +- temperature: 1076.0000000 + free_energy: -130.4158671 + entropy: 221.8573239 + heat_capacity: 98.8983936 + +- temperature: 1078.0000000 + free_energy: -130.8597655 + entropy: 222.0409823 + heat_capacity: 98.9016161 + +- temperature: 1080.0000000 + free_energy: -131.3040308 + entropy: 222.2243062 + heat_capacity: 98.9048209 + +- temperature: 1082.0000000 + free_energy: -131.7486625 + entropy: 222.4072969 + heat_capacity: 98.9080080 + +- temperature: 1084.0000000 + free_energy: -132.1936598 + entropy: 222.5899554 + heat_capacity: 98.9111778 + +- temperature: 1086.0000000 + free_energy: -132.6390221 + entropy: 222.7722831 + heat_capacity: 98.9143301 + +- temperature: 1088.0000000 + free_energy: -133.0847487 + entropy: 222.9542812 + heat_capacity: 98.9174653 + +- temperature: 1090.0000000 + free_energy: -133.5308390 + entropy: 223.1359507 + heat_capacity: 98.9205834 + +- temperature: 1092.0000000 + free_energy: -133.9772923 + entropy: 223.3172929 + heat_capacity: 98.9236845 + +- temperature: 1094.0000000 + free_energy: -134.4241079 + entropy: 223.4983089 + heat_capacity: 98.9267687 + +- temperature: 1096.0000000 + free_energy: -134.8712853 + entropy: 223.6789999 + heat_capacity: 98.9298363 + +- temperature: 1098.0000000 + free_energy: -135.3188237 + entropy: 223.8593671 + heat_capacity: 98.9328872 + +- temperature: 1100.0000000 + free_energy: -135.7667226 + entropy: 224.0394115 + heat_capacity: 98.9359217 + +- temperature: 1102.0000000 + free_energy: -136.2149811 + entropy: 224.2191344 + heat_capacity: 98.9389398 + +- temperature: 1104.0000000 + free_energy: -136.6635989 + entropy: 224.3985369 + heat_capacity: 98.9419417 + +- temperature: 1106.0000000 + free_energy: -137.1125751 + entropy: 224.5776201 + heat_capacity: 98.9449274 + +- temperature: 1108.0000000 + free_energy: -137.5619091 + entropy: 224.7563851 + heat_capacity: 98.9478971 + +- temperature: 1110.0000000 + free_energy: -138.0116004 + entropy: 224.9348331 + heat_capacity: 98.9508510 + +- temperature: 1112.0000000 + free_energy: -138.4616483 + entropy: 225.1129652 + heat_capacity: 98.9537890 + +- temperature: 1114.0000000 + free_energy: -138.9120521 + entropy: 225.2907824 + heat_capacity: 98.9567114 + +- temperature: 1116.0000000 + free_energy: -139.3628112 + entropy: 225.4682858 + heat_capacity: 98.9596182 + +- temperature: 1118.0000000 + free_energy: -139.8139250 + entropy: 225.6454767 + heat_capacity: 98.9625095 + +- temperature: 1120.0000000 + free_energy: -140.2653929 + entropy: 225.8223560 + heat_capacity: 98.9653855 + +- temperature: 1122.0000000 + free_energy: -140.7172142 + entropy: 225.9989249 + heat_capacity: 98.9682463 + +- temperature: 1124.0000000 + free_energy: -141.1693884 + entropy: 226.1751843 + heat_capacity: 98.9710919 + +- temperature: 1126.0000000 + free_energy: -141.6219147 + entropy: 226.3511355 + heat_capacity: 98.9739225 + +- temperature: 1128.0000000 + free_energy: -142.0747927 + entropy: 226.5267794 + heat_capacity: 98.9767382 + +- temperature: 1130.0000000 + free_energy: -142.5280217 + entropy: 226.7021172 + heat_capacity: 98.9795391 + +- temperature: 1132.0000000 + free_energy: -142.9816010 + entropy: 226.8771498 + heat_capacity: 98.9823253 + +- temperature: 1134.0000000 + free_energy: -143.4355301 + entropy: 227.0518784 + heat_capacity: 98.9850968 + +- temperature: 1136.0000000 + free_energy: -143.8898083 + entropy: 227.2263040 + heat_capacity: 98.9878539 + +- temperature: 1138.0000000 + free_energy: -144.3444351 + entropy: 227.4004276 + heat_capacity: 98.9905966 + +- temperature: 1140.0000000 + free_energy: -144.7994098 + entropy: 227.5742502 + heat_capacity: 98.9933249 + +- temperature: 1142.0000000 + free_energy: -145.2547319 + entropy: 227.7477729 + heat_capacity: 98.9960391 + +- temperature: 1144.0000000 + free_energy: -145.7104007 + entropy: 227.9209967 + heat_capacity: 98.9987391 + +- temperature: 1146.0000000 + free_energy: -146.1664157 + entropy: 228.0939227 + heat_capacity: 99.0014251 + +- temperature: 1148.0000000 + free_energy: -146.6227762 + entropy: 228.2665518 + heat_capacity: 99.0040973 + +- temperature: 1150.0000000 + free_energy: -147.0794817 + entropy: 228.4388850 + heat_capacity: 99.0067556 + +- temperature: 1152.0000000 + free_energy: -147.5365315 + entropy: 228.6109234 + heat_capacity: 99.0094001 + +- temperature: 1154.0000000 + free_energy: -147.9939252 + entropy: 228.7826680 + heat_capacity: 99.0120311 + +- temperature: 1156.0000000 + free_energy: -148.4516620 + entropy: 228.9541197 + heat_capacity: 99.0146485 + +- temperature: 1158.0000000 + free_energy: -148.9097415 + entropy: 229.1252796 + heat_capacity: 99.0172525 + +- temperature: 1160.0000000 + free_energy: -149.3681629 + entropy: 229.2961485 + heat_capacity: 99.0198431 + +- temperature: 1162.0000000 + free_energy: -149.8269259 + entropy: 229.4667276 + heat_capacity: 99.0224205 + +- temperature: 1164.0000000 + free_energy: -150.2860296 + entropy: 229.6370178 + heat_capacity: 99.0249847 + +- temperature: 1166.0000000 + free_energy: -150.7454737 + entropy: 229.8070200 + heat_capacity: 99.0275358 + +- temperature: 1168.0000000 + free_energy: -151.2052575 + entropy: 229.9767352 + heat_capacity: 99.0300739 + +- temperature: 1170.0000000 + free_energy: -151.6653805 + entropy: 230.1461644 + heat_capacity: 99.0325991 + +- temperature: 1172.0000000 + free_energy: -152.1258420 + entropy: 230.3153085 + heat_capacity: 99.0351115 + +- temperature: 1174.0000000 + free_energy: -152.5866415 + entropy: 230.4841685 + heat_capacity: 99.0376112 + +- temperature: 1176.0000000 + free_energy: -153.0477785 + entropy: 230.6527453 + heat_capacity: 99.0400982 + +- temperature: 1178.0000000 + free_energy: -153.5092523 + entropy: 230.8210399 + heat_capacity: 99.0425727 + +- temperature: 1180.0000000 + free_energy: -153.9710625 + entropy: 230.9890532 + heat_capacity: 99.0450347 + +- temperature: 1182.0000000 + free_energy: -154.4332083 + entropy: 231.1567861 + heat_capacity: 99.0474843 + +- temperature: 1184.0000000 + free_energy: -154.8956894 + entropy: 231.3242396 + heat_capacity: 99.0499216 + +- temperature: 1186.0000000 + free_energy: -155.3585051 + entropy: 231.4914145 + heat_capacity: 99.0523467 + +- temperature: 1188.0000000 + free_energy: -155.8216549 + entropy: 231.6583119 + heat_capacity: 99.0547596 + +- temperature: 1190.0000000 + free_energy: -156.2851382 + entropy: 231.8249325 + heat_capacity: 99.0571605 + +- temperature: 1192.0000000 + free_energy: -156.7489544 + entropy: 231.9912774 + heat_capacity: 99.0595493 + +- temperature: 1194.0000000 + free_energy: -157.2131031 + entropy: 232.1573474 + heat_capacity: 99.0619263 + +- temperature: 1196.0000000 + free_energy: -157.6775836 + entropy: 232.3231435 + heat_capacity: 99.0642914 + +- temperature: 1198.0000000 + free_energy: -158.1423955 + entropy: 232.4886664 + heat_capacity: 99.0666448 + +- temperature: 1200.0000000 + free_energy: -158.6075381 + entropy: 232.6539172 + heat_capacity: 99.0689866 + +- temperature: 1202.0000000 + free_energy: -159.0730110 + entropy: 232.8188967 + heat_capacity: 99.0713167 + +- temperature: 1204.0000000 + free_energy: -159.5388135 + entropy: 232.9836057 + heat_capacity: 99.0736353 + +- temperature: 1206.0000000 + free_energy: -160.0049452 + entropy: 233.1480452 + heat_capacity: 99.0759425 + +- temperature: 1208.0000000 + free_energy: -160.4714055 + entropy: 233.3122161 + heat_capacity: 99.0782383 + +- temperature: 1210.0000000 + free_energy: -160.9381939 + entropy: 233.4761192 + heat_capacity: 99.0805228 + +- temperature: 1212.0000000 + free_energy: -161.4053098 + entropy: 233.6397553 + heat_capacity: 99.0827961 + +- temperature: 1214.0000000 + free_energy: -161.8727528 + entropy: 233.8031254 + heat_capacity: 99.0850583 + +- temperature: 1216.0000000 + free_energy: -162.3405222 + entropy: 233.9662303 + heat_capacity: 99.0873094 + +- temperature: 1218.0000000 + free_energy: -162.8086175 + entropy: 234.1290708 + heat_capacity: 99.0895494 + +- temperature: 1220.0000000 + free_energy: -163.2770383 + entropy: 234.2916478 + heat_capacity: 99.0917786 + +- temperature: 1222.0000000 + free_energy: -163.7457839 + entropy: 234.4539621 + heat_capacity: 99.0939969 + +- temperature: 1224.0000000 + free_energy: -164.2148539 + entropy: 234.6160147 + heat_capacity: 99.0962044 + +- temperature: 1226.0000000 + free_energy: -164.6842478 + entropy: 234.7778062 + heat_capacity: 99.0984012 + +- temperature: 1228.0000000 + free_energy: -165.1539650 + entropy: 234.9393376 + heat_capacity: 99.1005873 + +- temperature: 1230.0000000 + free_energy: -165.6240050 + entropy: 235.1006097 + heat_capacity: 99.1027629 + +- temperature: 1232.0000000 + free_energy: -166.0943673 + entropy: 235.2616233 + heat_capacity: 99.1049279 + +- temperature: 1234.0000000 + free_energy: -166.5650513 + entropy: 235.4223792 + heat_capacity: 99.1070825 + +- temperature: 1236.0000000 + free_energy: -167.0360566 + entropy: 235.5828783 + heat_capacity: 99.1092267 + +- temperature: 1238.0000000 + free_energy: -167.5073826 + entropy: 235.7431213 + heat_capacity: 99.1113607 + +- temperature: 1240.0000000 + free_energy: -167.9790289 + entropy: 235.9031091 + heat_capacity: 99.1134843 + +- temperature: 1242.0000000 + free_energy: -168.4509949 + entropy: 236.0628425 + heat_capacity: 99.1155978 + +- temperature: 1244.0000000 + free_energy: -168.9232801 + entropy: 236.2223223 + heat_capacity: 99.1177012 + +- temperature: 1246.0000000 + free_energy: -169.3958840 + entropy: 236.3815492 + heat_capacity: 99.1197945 + +- temperature: 1248.0000000 + free_energy: -169.8688062 + entropy: 236.5405241 + heat_capacity: 99.1218778 + +- temperature: 1250.0000000 + free_energy: -170.3420460 + entropy: 236.6992478 + heat_capacity: 99.1239513 + +- temperature: 1252.0000000 + free_energy: -170.8156030 + entropy: 236.8577210 + heat_capacity: 99.1260148 + +- temperature: 1254.0000000 + free_energy: -171.2894767 + entropy: 237.0159446 + heat_capacity: 99.1280685 + +- temperature: 1256.0000000 + free_energy: -171.7636666 + entropy: 237.1739193 + heat_capacity: 99.1301126 + +- temperature: 1258.0000000 + free_energy: -172.2381722 + entropy: 237.3316458 + heat_capacity: 99.1321469 + +- temperature: 1260.0000000 + free_energy: -172.7129930 + entropy: 237.4891251 + heat_capacity: 99.1341716 + +- temperature: 1262.0000000 + free_energy: -173.1881285 + entropy: 237.6463578 + heat_capacity: 99.1361868 + +- temperature: 1264.0000000 + free_energy: -173.6635783 + entropy: 237.8033446 + heat_capacity: 99.1381925 + +- temperature: 1266.0000000 + free_energy: -174.1393417 + entropy: 237.9600865 + heat_capacity: 99.1401887 + +- temperature: 1268.0000000 + free_energy: -174.6154185 + entropy: 238.1165840 + heat_capacity: 99.1421756 + +- temperature: 1270.0000000 + free_energy: -175.0918079 + entropy: 238.2728381 + heat_capacity: 99.1441531 + +- temperature: 1272.0000000 + free_energy: -175.5685096 + entropy: 238.4288493 + heat_capacity: 99.1461214 + +- temperature: 1274.0000000 + free_energy: -176.0455232 + entropy: 238.5846186 + heat_capacity: 99.1480805 + +- temperature: 1276.0000000 + free_energy: -176.5228480 + entropy: 238.7401465 + heat_capacity: 99.1500304 + +- temperature: 1278.0000000 + free_energy: -177.0004836 + entropy: 238.8954340 + heat_capacity: 99.1519713 + +- temperature: 1280.0000000 + free_energy: -177.4784295 + entropy: 239.0504816 + heat_capacity: 99.1539031 + +- temperature: 1282.0000000 + free_energy: -177.9566853 + entropy: 239.2052901 + heat_capacity: 99.1558260 + +- temperature: 1284.0000000 + free_energy: -178.4352505 + entropy: 239.3598604 + heat_capacity: 99.1577399 + +- temperature: 1286.0000000 + free_energy: -178.9141246 + entropy: 239.5141930 + heat_capacity: 99.1596449 + +- temperature: 1288.0000000 + free_energy: -179.3933072 + entropy: 239.6682888 + heat_capacity: 99.1615412 + +- temperature: 1290.0000000 + free_energy: -179.8727976 + entropy: 239.8221483 + heat_capacity: 99.1634287 + +- temperature: 1292.0000000 + free_energy: -180.3525956 + entropy: 239.9757725 + heat_capacity: 99.1653075 + +- temperature: 1294.0000000 + free_energy: -180.8327006 + entropy: 240.1291619 + heat_capacity: 99.1671776 + +- temperature: 1296.0000000 + free_energy: -181.3131121 + entropy: 240.2823173 + heat_capacity: 99.1690392 + +- temperature: 1298.0000000 + free_energy: -181.7938297 + entropy: 240.4352394 + heat_capacity: 99.1708922 + +- temperature: 1300.0000000 + free_energy: -182.2748529 + entropy: 240.5879289 + heat_capacity: 99.1727367 + +- temperature: 1302.0000000 + free_energy: -182.7561812 + entropy: 240.7403866 + heat_capacity: 99.1745727 + +- temperature: 1304.0000000 + free_energy: -183.2378143 + entropy: 240.8926130 + heat_capacity: 99.1764004 + +- temperature: 1306.0000000 + free_energy: -183.7197515 + entropy: 241.0446089 + heat_capacity: 99.1782198 + +- temperature: 1308.0000000 + free_energy: -184.2019926 + entropy: 241.1963750 + heat_capacity: 99.1800308 + +- temperature: 1310.0000000 + free_energy: -184.6845369 + entropy: 241.3479119 + heat_capacity: 99.1818336 + +- temperature: 1312.0000000 + free_energy: -185.1673841 + entropy: 241.4992205 + heat_capacity: 99.1836283 + +- temperature: 1314.0000000 + free_energy: -185.6505336 + entropy: 241.6503013 + heat_capacity: 99.1854148 + +- temperature: 1316.0000000 + free_energy: -186.1339851 + entropy: 241.8011550 + heat_capacity: 99.1871932 + +- temperature: 1318.0000000 + free_energy: -186.6177381 + entropy: 241.9517823 + heat_capacity: 99.1889635 + +- temperature: 1320.0000000 + free_energy: -187.1017921 + entropy: 242.1021840 + heat_capacity: 99.1907259 + +- temperature: 1322.0000000 + free_energy: -187.5861467 + entropy: 242.2523605 + heat_capacity: 99.1924803 + +- temperature: 1324.0000000 + free_energy: -188.0708014 + entropy: 242.4023127 + heat_capacity: 99.1942269 + +- temperature: 1326.0000000 + free_energy: -188.5557558 + entropy: 242.5520412 + heat_capacity: 99.1959656 + +- temperature: 1328.0000000 + free_energy: -189.0410094 + entropy: 242.7015466 + heat_capacity: 99.1976964 + +- temperature: 1330.0000000 + free_energy: -189.5265618 + entropy: 242.8508296 + heat_capacity: 99.1994196 + +- temperature: 1332.0000000 + free_energy: -190.0124126 + entropy: 242.9998909 + heat_capacity: 99.2011350 + +- temperature: 1334.0000000 + free_energy: -190.4985612 + entropy: 243.1487312 + heat_capacity: 99.2028427 + +- temperature: 1336.0000000 + free_energy: -190.9850073 + entropy: 243.2973510 + heat_capacity: 99.2045429 + +- temperature: 1338.0000000 + free_energy: -191.4717505 + entropy: 243.4457510 + heat_capacity: 99.2062354 + +- temperature: 1340.0000000 + free_energy: -191.9587902 + entropy: 243.5939319 + heat_capacity: 99.2079205 + +- temperature: 1342.0000000 + free_energy: -192.4461261 + entropy: 243.7418942 + heat_capacity: 99.2095980 + +- temperature: 1344.0000000 + free_energy: -192.9337576 + entropy: 243.8896388 + heat_capacity: 99.2112681 + +- temperature: 1346.0000000 + free_energy: -193.4216845 + entropy: 244.0371661 + heat_capacity: 99.2129309 + +- temperature: 1348.0000000 + free_energy: -193.9099062 + entropy: 244.1844768 + heat_capacity: 99.2145862 + +- temperature: 1350.0000000 + free_energy: -194.3984222 + entropy: 244.3315716 + heat_capacity: 99.2162343 + +- temperature: 1352.0000000 + free_energy: -194.8872323 + entropy: 244.4784510 + heat_capacity: 99.2178751 + +- temperature: 1354.0000000 + free_energy: -195.3763359 + entropy: 244.6251158 + heat_capacity: 99.2195086 + +- temperature: 1356.0000000 + free_energy: -195.8657326 + entropy: 244.7715665 + heat_capacity: 99.2211350 + +- temperature: 1358.0000000 + free_energy: -196.3554220 + entropy: 244.9178037 + heat_capacity: 99.2227543 + +- temperature: 1360.0000000 + free_energy: -196.8454037 + entropy: 245.0638281 + heat_capacity: 99.2243664 + +- temperature: 1362.0000000 + free_energy: -197.3356772 + entropy: 245.2096403 + heat_capacity: 99.2259715 + +- temperature: 1364.0000000 + free_energy: -197.8262421 + entropy: 245.3552409 + heat_capacity: 99.2275696 + +- temperature: 1366.0000000 + free_energy: -198.3170980 + entropy: 245.5006304 + heat_capacity: 99.2291607 + +- temperature: 1368.0000000 + free_energy: -198.8082445 + entropy: 245.6458096 + heat_capacity: 99.2307449 + +- temperature: 1370.0000000 + free_energy: -199.2996811 + entropy: 245.7907790 + heat_capacity: 99.2323221 + +- temperature: 1372.0000000 + free_energy: -199.7914075 + entropy: 245.9355392 + heat_capacity: 99.2338926 + +- temperature: 1374.0000000 + free_energy: -200.2834231 + entropy: 246.0800909 + heat_capacity: 99.2354562 + +- temperature: 1376.0000000 + free_energy: -200.7757277 + entropy: 246.2244345 + heat_capacity: 99.2370130 + +- temperature: 1378.0000000 + free_energy: -201.2683207 + entropy: 246.3685708 + heat_capacity: 99.2385631 + +- temperature: 1380.0000000 + free_energy: -201.7612018 + entropy: 246.5125002 + heat_capacity: 99.2401065 + +- temperature: 1382.0000000 + free_energy: -202.2543706 + entropy: 246.6562234 + heat_capacity: 99.2416433 + +- temperature: 1384.0000000 + free_energy: -202.7478266 + entropy: 246.7997410 + heat_capacity: 99.2431734 + +- temperature: 1386.0000000 + free_energy: -203.2415694 + entropy: 246.9430536 + heat_capacity: 99.2446969 + +- temperature: 1388.0000000 + free_energy: -203.7355987 + entropy: 247.0861617 + heat_capacity: 99.2462139 + +- temperature: 1390.0000000 + free_energy: -204.2299139 + entropy: 247.2290659 + heat_capacity: 99.2477244 + +- temperature: 1392.0000000 + free_energy: -204.7245148 + entropy: 247.3717669 + heat_capacity: 99.2492284 + +- temperature: 1394.0000000 + free_energy: -205.2194009 + entropy: 247.5142651 + heat_capacity: 99.2507260 + +- temperature: 1396.0000000 + free_energy: -205.7145717 + entropy: 247.6565611 + heat_capacity: 99.2522172 + +- temperature: 1398.0000000 + free_energy: -206.2100270 + entropy: 247.7986556 + heat_capacity: 99.2537020 + +- temperature: 1400.0000000 + free_energy: -206.7057662 + entropy: 247.9405490 + heat_capacity: 99.2551805 + +- temperature: 1402.0000000 + free_energy: -207.2017890 + entropy: 248.0822420 + heat_capacity: 99.2566528 + +- temperature: 1404.0000000 + free_energy: -207.6980950 + entropy: 248.2237351 + heat_capacity: 99.2581187 + +- temperature: 1406.0000000 + free_energy: -208.1946838 + entropy: 248.3650288 + heat_capacity: 99.2595785 + +- temperature: 1408.0000000 + free_energy: -208.6915550 + entropy: 248.5061238 + heat_capacity: 99.2610320 + +- temperature: 1410.0000000 + free_energy: -209.1887082 + entropy: 248.6470206 + heat_capacity: 99.2624794 + +- temperature: 1412.0000000 + free_energy: -209.6861430 + entropy: 248.7877197 + heat_capacity: 99.2639207 + +- temperature: 1414.0000000 + free_energy: -210.1838590 + entropy: 248.9282217 + heat_capacity: 99.2653560 + +- temperature: 1416.0000000 + free_energy: -210.6818557 + entropy: 249.0685271 + heat_capacity: 99.2667851 + +- temperature: 1418.0000000 + free_energy: -211.1801329 + entropy: 249.2086365 + heat_capacity: 99.2682083 + +- temperature: 1420.0000000 + free_energy: -211.6786902 + entropy: 249.3485504 + heat_capacity: 99.2696255 + +- temperature: 1422.0000000 + free_energy: -212.1775270 + entropy: 249.4882694 + heat_capacity: 99.2710367 + +- temperature: 1424.0000000 + free_energy: -212.6766431 + entropy: 249.6277940 + heat_capacity: 99.2724421 + +- temperature: 1426.0000000 + free_energy: -213.1760381 + entropy: 249.7671248 + heat_capacity: 99.2738415 + +- temperature: 1428.0000000 + free_energy: -213.6757115 + entropy: 249.9062622 + heat_capacity: 99.2752352 + +- temperature: 1430.0000000 + free_energy: -214.1756630 + entropy: 250.0452069 + heat_capacity: 99.2766230 + +- temperature: 1432.0000000 + free_energy: -214.6758922 + entropy: 250.1839592 + heat_capacity: 99.2780050 + +- temperature: 1434.0000000 + free_energy: -215.1763987 + entropy: 250.3225199 + heat_capacity: 99.2793812 + +- temperature: 1436.0000000 + free_energy: -215.6771821 + entropy: 250.4608893 + heat_capacity: 99.2807518 + +- temperature: 1438.0000000 + free_energy: -216.1782421 + entropy: 250.5990681 + heat_capacity: 99.2821167 + +- temperature: 1440.0000000 + free_energy: -216.6795783 + entropy: 250.7370567 + heat_capacity: 99.2834759 + +- temperature: 1442.0000000 + free_energy: -217.1811902 + entropy: 250.8748557 + heat_capacity: 99.2848295 + +- temperature: 1444.0000000 + free_energy: -217.6830776 + entropy: 251.0124656 + heat_capacity: 99.2861775 + +- temperature: 1446.0000000 + free_energy: -218.1852399 + entropy: 251.1498869 + heat_capacity: 99.2875199 + +- temperature: 1448.0000000 + free_energy: -218.6876770 + entropy: 251.2871200 + heat_capacity: 99.2888568 + +- temperature: 1450.0000000 + free_energy: -219.1903883 + entropy: 251.4241656 + heat_capacity: 99.2901882 + +- temperature: 1452.0000000 + free_energy: -219.6933735 + entropy: 251.5610242 + heat_capacity: 99.2915142 + +- temperature: 1454.0000000 + free_energy: -220.1966323 + entropy: 251.6976962 + heat_capacity: 99.2928347 + +- temperature: 1456.0000000 + free_energy: -220.7001642 + entropy: 251.8341821 + heat_capacity: 99.2941497 + +- temperature: 1458.0000000 + free_energy: -221.2039689 + entropy: 251.9704824 + heat_capacity: 99.2954595 + +- temperature: 1460.0000000 + free_energy: -221.7080460 + entropy: 252.1065978 + heat_capacity: 99.2967638 + +- temperature: 1462.0000000 + free_energy: -222.2123951 + entropy: 252.2425285 + heat_capacity: 99.2980628 + +- temperature: 1464.0000000 + free_energy: -222.7170160 + entropy: 252.3782753 + heat_capacity: 99.2993566 + +- temperature: 1466.0000000 + free_energy: -223.2219081 + entropy: 252.5138384 + heat_capacity: 99.3006451 + +- temperature: 1468.0000000 + free_energy: -223.7270712 + entropy: 252.6492185 + heat_capacity: 99.3019283 + +- temperature: 1470.0000000 + free_energy: -224.2325049 + entropy: 252.7844160 + heat_capacity: 99.3032063 + +- temperature: 1472.0000000 + free_energy: -224.7382088 + entropy: 252.9194315 + heat_capacity: 99.3044792 + +- temperature: 1474.0000000 + free_energy: -225.2441825 + entropy: 253.0542653 + heat_capacity: 99.3057469 + +- temperature: 1476.0000000 + free_energy: -225.7504257 + entropy: 253.1889181 + heat_capacity: 99.3070094 + +- temperature: 1478.0000000 + free_energy: -226.2569380 + entropy: 253.3233902 + heat_capacity: 99.3082669 + +- temperature: 1480.0000000 + free_energy: -226.7637191 + entropy: 253.4576821 + heat_capacity: 99.3095193 + +- temperature: 1482.0000000 + free_energy: -227.2707686 + entropy: 253.5917944 + heat_capacity: 99.3107667 + +- temperature: 1484.0000000 + free_energy: -227.7780862 + entropy: 253.7257276 + heat_capacity: 99.3120090 + +- temperature: 1486.0000000 + free_energy: -228.2856714 + entropy: 253.8594820 + heat_capacity: 99.3132464 + +- temperature: 1488.0000000 + free_energy: -228.7935240 + entropy: 253.9930581 + heat_capacity: 99.3144788 + +- temperature: 1490.0000000 + free_energy: -229.3016436 + entropy: 254.1264565 + heat_capacity: 99.3157062 + +- temperature: 1492.0000000 + free_energy: -229.8100297 + entropy: 254.2596776 + heat_capacity: 99.3169288 + +- temperature: 1494.0000000 + free_energy: -230.3186821 + entropy: 254.3927219 + heat_capacity: 99.3181465 + +- temperature: 1496.0000000 + free_energy: -230.8276005 + entropy: 254.5255898 + heat_capacity: 99.3193593 + +- temperature: 1498.0000000 + free_energy: -231.3367844 + entropy: 254.6582818 + heat_capacity: 99.3205673 + +- temperature: 1500.0000000 + free_energy: -231.8462335 + entropy: 254.7907984 + heat_capacity: 99.3217704 + +- temperature: 1502.0000000 + free_energy: -232.3559475 + entropy: 254.9231401 + heat_capacity: 99.3229688 + +- temperature: 1504.0000000 + free_energy: -232.8659259 + entropy: 255.0553072 + heat_capacity: 99.3241625 + +- temperature: 1506.0000000 + free_energy: -233.3761686 + entropy: 255.1873002 + heat_capacity: 99.3253514 + +- temperature: 1508.0000000 + free_energy: -233.8866750 + entropy: 255.3191197 + heat_capacity: 99.3265356 + +- temperature: 1510.0000000 + free_energy: -234.3974449 + entropy: 255.4507660 + heat_capacity: 99.3277151 + +- temperature: 1512.0000000 + free_energy: -234.9084780 + entropy: 255.5822396 + heat_capacity: 99.3288900 + +- temperature: 1514.0000000 + free_energy: -235.4197738 + entropy: 255.7135410 + heat_capacity: 99.3300602 + +- temperature: 1516.0000000 + free_energy: -235.9313320 + entropy: 255.8446705 + heat_capacity: 99.3312258 + +- temperature: 1518.0000000 + free_energy: -236.4431524 + entropy: 255.9756288 + heat_capacity: 99.3323869 + +- temperature: 1520.0000000 + free_energy: -236.9552344 + entropy: 256.1064161 + heat_capacity: 99.3335434 + +- temperature: 1522.0000000 + free_energy: -237.4675779 + entropy: 256.2370330 + heat_capacity: 99.3346953 + +- temperature: 1524.0000000 + free_energy: -237.9801824 + entropy: 256.3674799 + heat_capacity: 99.3358428 + +- temperature: 1526.0000000 + free_energy: -238.4930477 + entropy: 256.4977571 + heat_capacity: 99.3369857 + +- temperature: 1528.0000000 + free_energy: -239.0061734 + entropy: 256.6278653 + heat_capacity: 99.3381242 + +- temperature: 1530.0000000 + free_energy: -239.5195591 + entropy: 256.7578047 + heat_capacity: 99.3392583 + +- temperature: 1532.0000000 + free_energy: -240.0332045 + entropy: 256.8875759 + heat_capacity: 99.3403879 + +- temperature: 1534.0000000 + free_energy: -240.5471092 + entropy: 257.0171793 + heat_capacity: 99.3415131 + +- temperature: 1536.0000000 + free_energy: -241.0612731 + entropy: 257.1466152 + heat_capacity: 99.3426340 + +- temperature: 1538.0000000 + free_energy: -241.5756956 + entropy: 257.2758842 + heat_capacity: 99.3437505 + +- temperature: 1540.0000000 + free_energy: -242.0903765 + entropy: 257.4049866 + heat_capacity: 99.3448627 + +- temperature: 1542.0000000 + free_energy: -242.6053154 + entropy: 257.5339229 + heat_capacity: 99.3459706 + +- temperature: 1544.0000000 + free_energy: -243.1205121 + entropy: 257.6626935 + heat_capacity: 99.3470742 + +- temperature: 1546.0000000 + free_energy: -243.6359661 + entropy: 257.7912989 + heat_capacity: 99.3481735 + +- temperature: 1548.0000000 + free_energy: -244.1516772 + entropy: 257.9197394 + heat_capacity: 99.3492686 + +- temperature: 1550.0000000 + free_energy: -244.6676449 + entropy: 258.0480155 + heat_capacity: 99.3503595 + +- temperature: 1552.0000000 + free_energy: -245.1838691 + entropy: 258.1761276 + heat_capacity: 99.3514461 + +- temperature: 1554.0000000 + free_energy: -245.7003493 + entropy: 258.3040761 + heat_capacity: 99.3525286 + +- temperature: 1556.0000000 + free_energy: -246.2170853 + entropy: 258.4318614 + heat_capacity: 99.3536070 + +- temperature: 1558.0000000 + free_energy: -246.7340767 + entropy: 258.5594839 + heat_capacity: 99.3546812 + +- temperature: 1560.0000000 + free_energy: -247.2513231 + entropy: 258.6869441 + heat_capacity: 99.3557513 + +- temperature: 1562.0000000 + free_energy: -247.7688244 + entropy: 258.8142424 + heat_capacity: 99.3568173 + +- temperature: 1564.0000000 + free_energy: -248.2865800 + entropy: 258.9413791 + heat_capacity: 99.3578793 + +- temperature: 1566.0000000 + free_energy: -248.8045898 + entropy: 259.0683548 + heat_capacity: 99.3589372 + +- temperature: 1568.0000000 + free_energy: -249.3228533 + entropy: 259.1951697 + heat_capacity: 99.3599911 + +- temperature: 1570.0000000 + free_energy: -249.8413703 + entropy: 259.3218243 + heat_capacity: 99.3610409 + +- temperature: 1572.0000000 + free_energy: -250.3601405 + entropy: 259.4483189 + heat_capacity: 99.3620868 + +- temperature: 1574.0000000 + free_energy: -250.8791635 + entropy: 259.5746541 + heat_capacity: 99.3631287 + +- temperature: 1576.0000000 + free_energy: -251.3984390 + entropy: 259.7008302 + heat_capacity: 99.3641667 + +- temperature: 1578.0000000 + free_energy: -251.9179667 + entropy: 259.8268476 + heat_capacity: 99.3652007 + +- temperature: 1580.0000000 + free_energy: -252.4377463 + entropy: 259.9527066 + heat_capacity: 99.3662309 + +- temperature: 1582.0000000 + free_energy: -252.9577774 + entropy: 260.0784078 + heat_capacity: 99.3672571 + +- temperature: 1584.0000000 + free_energy: -253.4780598 + entropy: 260.2039514 + heat_capacity: 99.3682795 + +- temperature: 1586.0000000 + free_energy: -253.9985931 + entropy: 260.3293379 + heat_capacity: 99.3692980 + +- temperature: 1588.0000000 + free_energy: -254.5193771 + entropy: 260.4545677 + heat_capacity: 99.3703127 + +- temperature: 1590.0000000 + free_energy: -255.0404113 + entropy: 260.5796411 + heat_capacity: 99.3713236 + +- temperature: 1592.0000000 + free_energy: -255.5616955 + entropy: 260.7045586 + heat_capacity: 99.3723307 + +- temperature: 1594.0000000 + free_energy: -256.0832294 + entropy: 260.8293205 + heat_capacity: 99.3733340 + +- temperature: 1596.0000000 + free_energy: -256.6050127 + entropy: 260.9539272 + heat_capacity: 99.3743336 + +- temperature: 1598.0000000 + free_energy: -257.1270450 + entropy: 261.0783791 + heat_capacity: 99.3753294 + +- temperature: 1600.0000000 + free_energy: -257.6493261 + entropy: 261.2026765 + heat_capacity: 99.3763215 + +- temperature: 1602.0000000 + free_energy: -258.1718556 + entropy: 261.3268200 + heat_capacity: 99.3773100 + +- temperature: 1604.0000000 + free_energy: -258.6946333 + entropy: 261.4508098 + heat_capacity: 99.3782947 + +- temperature: 1606.0000000 + free_energy: -259.2176588 + entropy: 261.5746463 + heat_capacity: 99.3792758 + +- temperature: 1608.0000000 + free_energy: -259.7409318 + entropy: 261.6983299 + heat_capacity: 99.3802532 + +- temperature: 1610.0000000 + free_energy: -260.2644520 + entropy: 261.8218610 + heat_capacity: 99.3812270 + +- temperature: 1612.0000000 + free_energy: -260.7882191 + entropy: 261.9452399 + heat_capacity: 99.3821972 + +- temperature: 1614.0000000 + free_energy: -261.3122329 + entropy: 262.0684670 + heat_capacity: 99.3831638 + +- temperature: 1616.0000000 + free_energy: -261.8364929 + entropy: 262.1915428 + heat_capacity: 99.3841269 + +- temperature: 1618.0000000 + free_energy: -262.3609989 + entropy: 262.3144675 + heat_capacity: 99.3850864 + +- temperature: 1620.0000000 + free_energy: -262.8857507 + entropy: 262.4372415 + heat_capacity: 99.3860423 + +- temperature: 1622.0000000 + free_energy: -263.4107478 + entropy: 262.5598652 + heat_capacity: 99.3869947 + +- temperature: 1624.0000000 + free_energy: -263.9359900 + entropy: 262.6823390 + heat_capacity: 99.3879437 + +- temperature: 1626.0000000 + free_energy: -264.4614771 + entropy: 262.8046633 + heat_capacity: 99.3888891 + +- temperature: 1628.0000000 + free_energy: -264.9872086 + entropy: 262.9268383 + heat_capacity: 99.3898311 + +- temperature: 1630.0000000 + free_energy: -265.5131843 + entropy: 263.0488644 + heat_capacity: 99.3907696 + +- temperature: 1632.0000000 + free_energy: -266.0394039 + entropy: 263.1707421 + heat_capacity: 99.3917047 + +- temperature: 1634.0000000 + free_energy: -266.5658672 + entropy: 263.2924717 + heat_capacity: 99.3926364 + +- temperature: 1636.0000000 + free_energy: -267.0925737 + entropy: 263.4140535 + heat_capacity: 99.3935646 + +- temperature: 1638.0000000 + free_energy: -267.6195233 + entropy: 263.5354878 + heat_capacity: 99.3944895 + +- temperature: 1640.0000000 + free_energy: -268.1467156 + entropy: 263.6567752 + heat_capacity: 99.3954110 + +- temperature: 1642.0000000 + free_energy: -268.6741503 + entropy: 263.7779158 + heat_capacity: 99.3963292 + +- temperature: 1644.0000000 + free_energy: -269.2018271 + entropy: 263.8989101 + heat_capacity: 99.3972440 + +- temperature: 1646.0000000 + free_energy: -269.7297458 + entropy: 264.0197584 + heat_capacity: 99.3981555 + +- temperature: 1648.0000000 + free_energy: -270.2579061 + entropy: 264.1404610 + heat_capacity: 99.3990637 + +- temperature: 1650.0000000 + free_energy: -270.7863076 + entropy: 264.2610183 + heat_capacity: 99.3999687 + +- temperature: 1652.0000000 + free_energy: -271.3149501 + entropy: 264.3814307 + heat_capacity: 99.4008703 + +- temperature: 1654.0000000 + free_energy: -271.8438332 + entropy: 264.5016985 + heat_capacity: 99.4017687 + +- temperature: 1656.0000000 + free_energy: -272.3729568 + entropy: 264.6218221 + heat_capacity: 99.4026638 + +- temperature: 1658.0000000 + free_energy: -272.9023204 + entropy: 264.7418017 + heat_capacity: 99.4035558 + +- temperature: 1660.0000000 + free_energy: -273.4319239 + entropy: 264.8616377 + heat_capacity: 99.4044445 + +- temperature: 1662.0000000 + free_energy: -273.9617669 + entropy: 264.9813306 + heat_capacity: 99.4053300 + +- temperature: 1664.0000000 + free_energy: -274.4918491 + entropy: 265.1008805 + heat_capacity: 99.4062123 + +- temperature: 1666.0000000 + free_energy: -275.0221703 + entropy: 265.2202879 + heat_capacity: 99.4070915 + +- temperature: 1668.0000000 + free_energy: -275.5527301 + entropy: 265.3395531 + heat_capacity: 99.4079675 + +- temperature: 1670.0000000 + free_energy: -276.0835284 + entropy: 265.4586765 + heat_capacity: 99.4088404 + +- temperature: 1672.0000000 + free_energy: -276.6145648 + entropy: 265.5776583 + heat_capacity: 99.4097102 + +- temperature: 1674.0000000 + free_energy: -277.1458389 + entropy: 265.6964988 + heat_capacity: 99.4105769 + +- temperature: 1676.0000000 + free_energy: -277.6773507 + entropy: 265.8151986 + heat_capacity: 99.4114405 + +- temperature: 1678.0000000 + free_energy: -278.2090996 + entropy: 265.9337578 + heat_capacity: 99.4123010 + +- temperature: 1680.0000000 + free_energy: -278.7410856 + entropy: 266.0521768 + heat_capacity: 99.4131584 + +- temperature: 1682.0000000 + free_energy: -279.2733083 + entropy: 266.1704559 + heat_capacity: 99.4140128 + +- temperature: 1684.0000000 + free_energy: -279.8057673 + entropy: 266.2885954 + heat_capacity: 99.4148642 + +- temperature: 1686.0000000 + free_energy: -280.3384625 + entropy: 266.4065958 + heat_capacity: 99.4157126 + +- temperature: 1688.0000000 + free_energy: -280.8713936 + entropy: 266.5244573 + heat_capacity: 99.4165579 + +- temperature: 1690.0000000 + free_energy: -281.4045603 + entropy: 266.6421802 + heat_capacity: 99.4174003 + +- temperature: 1692.0000000 + free_energy: -281.9379622 + entropy: 266.7597648 + heat_capacity: 99.4182397 + +- temperature: 1694.0000000 + free_energy: -282.4715992 + entropy: 266.8772116 + heat_capacity: 99.4190761 + +- temperature: 1696.0000000 + free_energy: -283.0054710 + entropy: 266.9945207 + heat_capacity: 99.4199096 + +- temperature: 1698.0000000 + free_energy: -283.5395772 + entropy: 267.1116926 + heat_capacity: 99.4207402 + +- temperature: 1700.0000000 + free_energy: -284.0739177 + entropy: 267.2287275 + heat_capacity: 99.4215678 + +- temperature: 1702.0000000 + free_energy: -284.6084921 + entropy: 267.3456258 + heat_capacity: 99.4223925 + +- temperature: 1704.0000000 + free_energy: -285.1433001 + entropy: 267.4623878 + heat_capacity: 99.4232144 + +- temperature: 1706.0000000 + free_energy: -285.6783415 + entropy: 267.5790137 + heat_capacity: 99.4240333 + +- temperature: 1708.0000000 + free_energy: -286.2136161 + entropy: 267.6955040 + heat_capacity: 99.4248494 + +- temperature: 1710.0000000 + free_energy: -286.7491234 + entropy: 267.8118589 + heat_capacity: 99.4256627 + +- temperature: 1712.0000000 + free_energy: -287.2848634 + entropy: 267.9280788 + heat_capacity: 99.4264731 + +- temperature: 1714.0000000 + free_energy: -287.8208357 + entropy: 268.0441639 + heat_capacity: 99.4272807 + +- temperature: 1716.0000000 + free_energy: -288.3570400 + entropy: 268.1601145 + heat_capacity: 99.4280854 + +- temperature: 1718.0000000 + free_energy: -288.8934760 + entropy: 268.2759311 + heat_capacity: 99.4288874 + +- temperature: 1720.0000000 + free_energy: -289.4301436 + entropy: 268.3916138 + heat_capacity: 99.4296866 + +- temperature: 1722.0000000 + free_energy: -289.9670424 + entropy: 268.5071630 + heat_capacity: 99.4304830 + +- temperature: 1724.0000000 + free_energy: -290.5041722 + entropy: 268.6225790 + heat_capacity: 99.4312766 + +- temperature: 1726.0000000 + free_energy: -291.0415326 + entropy: 268.7378621 + heat_capacity: 99.4320675 + +- temperature: 1728.0000000 + free_energy: -291.5791235 + entropy: 268.8530126 + heat_capacity: 99.4328557 + +- temperature: 1730.0000000 + free_energy: -292.1169446 + entropy: 268.9680309 + heat_capacity: 99.4336412 + +- temperature: 1732.0000000 + free_energy: -292.6549956 + entropy: 269.0829171 + heat_capacity: 99.4344239 + +- temperature: 1734.0000000 + free_energy: -293.1932762 + entropy: 269.1976717 + heat_capacity: 99.4352039 + +- temperature: 1736.0000000 + free_energy: -293.7317862 + entropy: 269.3122949 + heat_capacity: 99.4359813 + +- temperature: 1738.0000000 + free_energy: -294.2705253 + entropy: 269.4267869 + heat_capacity: 99.4367560 + +- temperature: 1740.0000000 + free_energy: -294.8094932 + entropy: 269.5411482 + heat_capacity: 99.4375280 + +- temperature: 1742.0000000 + free_energy: -295.3486898 + entropy: 269.6553791 + heat_capacity: 99.4382974 + +- temperature: 1744.0000000 + free_energy: -295.8881147 + entropy: 269.7694797 + heat_capacity: 99.4390641 + +- temperature: 1746.0000000 + free_energy: -296.4277676 + entropy: 269.8834504 + heat_capacity: 99.4398282 + +- temperature: 1748.0000000 + free_energy: -296.9676484 + entropy: 269.9972915 + heat_capacity: 99.4405897 + +- temperature: 1750.0000000 + free_energy: -297.5077567 + entropy: 270.1110033 + heat_capacity: 99.4413486 + +- temperature: 1752.0000000 + free_energy: -298.0480923 + entropy: 270.2245861 + heat_capacity: 99.4421049 + +- temperature: 1754.0000000 + free_energy: -298.5886549 + entropy: 270.3380402 + heat_capacity: 99.4428587 + +- temperature: 1756.0000000 + free_energy: -299.1294444 + entropy: 270.4513658 + heat_capacity: 99.4436099 + +- temperature: 1758.0000000 + free_energy: -299.6704603 + entropy: 270.5645633 + heat_capacity: 99.4443585 + +- temperature: 1760.0000000 + free_energy: -300.2117025 + entropy: 270.6776330 + heat_capacity: 99.4451045 + +- temperature: 1762.0000000 + free_energy: -300.7531708 + entropy: 270.7905750 + heat_capacity: 99.4458481 + +- temperature: 1764.0000000 + free_energy: -301.2948648 + entropy: 270.9033898 + heat_capacity: 99.4465891 + +- temperature: 1766.0000000 + free_energy: -301.8367842 + entropy: 271.0160776 + heat_capacity: 99.4473276 + +- temperature: 1768.0000000 + free_energy: -302.3789290 + entropy: 271.1286387 + heat_capacity: 99.4480637 + +- temperature: 1770.0000000 + free_energy: -302.9212987 + entropy: 271.2410733 + heat_capacity: 99.4487972 + +- temperature: 1772.0000000 + free_energy: -303.4638932 + entropy: 271.3533818 + heat_capacity: 99.4495283 + +- temperature: 1774.0000000 + free_energy: -304.0067122 + entropy: 271.4655644 + heat_capacity: 99.4502569 + +- temperature: 1776.0000000 + free_energy: -304.5497554 + entropy: 271.5776215 + heat_capacity: 99.4509830 + +- temperature: 1778.0000000 + free_energy: -305.0930226 + entropy: 271.6895532 + heat_capacity: 99.4517067 + +- temperature: 1780.0000000 + free_energy: -305.6365135 + entropy: 271.8013599 + heat_capacity: 99.4524280 + +- temperature: 1782.0000000 + free_energy: -306.1802279 + entropy: 271.9130419 + heat_capacity: 99.4531469 + +- temperature: 1784.0000000 + free_energy: -306.7241656 + entropy: 272.0245994 + heat_capacity: 99.4538633 + +- temperature: 1786.0000000 + free_energy: -307.2683262 + entropy: 272.1360327 + heat_capacity: 99.4545774 + +- temperature: 1788.0000000 + free_energy: -307.8127096 + entropy: 272.2473421 + heat_capacity: 99.4552890 + +- temperature: 1790.0000000 + free_energy: -308.3573155 + entropy: 272.3585279 + heat_capacity: 99.4559983 + +- temperature: 1792.0000000 + free_energy: -308.9021437 + entropy: 272.4695903 + heat_capacity: 99.4567052 + +- temperature: 1794.0000000 + free_energy: -309.4471938 + entropy: 272.5805295 + heat_capacity: 99.4574098 + +- temperature: 1796.0000000 + free_energy: -309.9924657 + entropy: 272.6913460 + heat_capacity: 99.4581120 + +- temperature: 1798.0000000 + free_energy: -310.5379591 + entropy: 272.8020399 + heat_capacity: 99.4588119 + +- temperature: 1800.0000000 + free_energy: -311.0836738 + entropy: 272.9126115 + heat_capacity: 99.4595095 + +- temperature: 1802.0000000 + free_energy: -311.6296095 + entropy: 273.0230611 + heat_capacity: 99.4602048 + +- temperature: 1804.0000000 + free_energy: -312.1757659 + entropy: 273.1333890 + heat_capacity: 99.4608977 + +- temperature: 1806.0000000 + free_energy: -312.7221429 + entropy: 273.2435954 + heat_capacity: 99.4615884 + +- temperature: 1808.0000000 + free_energy: -313.2687402 + entropy: 273.3536805 + heat_capacity: 99.4622767 + +- temperature: 1810.0000000 + free_energy: -313.8155576 + entropy: 273.4636447 + heat_capacity: 99.4629628 + +- temperature: 1812.0000000 + free_energy: -314.3625947 + entropy: 273.5734883 + heat_capacity: 99.4636467 + +- temperature: 1814.0000000 + free_energy: -314.9098515 + entropy: 273.6832114 + heat_capacity: 99.4643283 + +- temperature: 1816.0000000 + free_energy: -315.4573275 + entropy: 273.7928143 + heat_capacity: 99.4650076 + +- temperature: 1818.0000000 + free_energy: -316.0050226 + entropy: 273.9022974 + heat_capacity: 99.4656847 + +- temperature: 1820.0000000 + free_energy: -316.5529366 + entropy: 274.0116608 + heat_capacity: 99.4663596 + +- temperature: 1822.0000000 + free_energy: -317.1010692 + entropy: 274.1209049 + heat_capacity: 99.4670323 + +- temperature: 1824.0000000 + free_energy: -317.6494201 + entropy: 274.2300298 + heat_capacity: 99.4677027 + +- temperature: 1826.0000000 + free_energy: -318.1979892 + entropy: 274.3390359 + heat_capacity: 99.4683710 + +- temperature: 1828.0000000 + free_energy: -318.7467762 + entropy: 274.4479233 + heat_capacity: 99.4690371 + +- temperature: 1830.0000000 + free_energy: -319.2957808 + entropy: 274.5566925 + heat_capacity: 99.4697010 + +- temperature: 1832.0000000 + free_energy: -319.8450029 + entropy: 274.6653435 + heat_capacity: 99.4703627 + +- temperature: 1834.0000000 + free_energy: -320.3944421 + entropy: 274.7738768 + heat_capacity: 99.4710223 + +- temperature: 1836.0000000 + free_energy: -320.9440983 + entropy: 274.8822924 + heat_capacity: 99.4716797 + +- temperature: 1838.0000000 + free_energy: -321.4939712 + entropy: 274.9905908 + heat_capacity: 99.4723350 + +- temperature: 1840.0000000 + free_energy: -322.0440606 + entropy: 275.0987720 + heat_capacity: 99.4729882 + +- temperature: 1842.0000000 + free_energy: -322.5943662 + entropy: 275.2068365 + heat_capacity: 99.4736393 + +- temperature: 1844.0000000 + free_energy: -323.1448879 + entropy: 275.3147843 + heat_capacity: 99.4742882 + +- temperature: 1846.0000000 + free_energy: -323.6956253 + entropy: 275.4226159 + heat_capacity: 99.4749350 + +- temperature: 1848.0000000 + free_energy: -324.2465783 + entropy: 275.5303314 + heat_capacity: 99.4755798 + +- temperature: 1850.0000000 + free_energy: -324.7977466 + entropy: 275.6379311 + heat_capacity: 99.4762225 + +- temperature: 1852.0000000 + free_energy: -325.3491299 + entropy: 275.7454152 + heat_capacity: 99.4768630 + +- temperature: 1854.0000000 + free_energy: -325.9007281 + entropy: 275.8527840 + heat_capacity: 99.4775016 + +- temperature: 1856.0000000 + free_energy: -326.4525410 + entropy: 275.9600377 + heat_capacity: 99.4781380 + +- temperature: 1858.0000000 + free_energy: -327.0045682 + entropy: 276.0671766 + heat_capacity: 99.4787724 + +- temperature: 1860.0000000 + free_energy: -327.5568096 + entropy: 276.1742010 + heat_capacity: 99.4794048 + +- temperature: 1862.0000000 + free_energy: -328.1092649 + entropy: 276.2811109 + heat_capacity: 99.4800352 + +- temperature: 1864.0000000 + free_energy: -328.6619340 + entropy: 276.3879068 + heat_capacity: 99.4806635 + +- temperature: 1866.0000000 + free_energy: -329.2148165 + entropy: 276.4945888 + heat_capacity: 99.4812898 + +- temperature: 1868.0000000 + free_energy: -329.7679123 + entropy: 276.6011572 + heat_capacity: 99.4819141 + +- temperature: 1870.0000000 + free_energy: -330.3212210 + entropy: 276.7076123 + heat_capacity: 99.4825364 + +- temperature: 1872.0000000 + free_energy: -330.8747426 + entropy: 276.8139542 + heat_capacity: 99.4831568 + +- temperature: 1874.0000000 + free_energy: -331.4284768 + entropy: 276.9201832 + heat_capacity: 99.4837751 + +- temperature: 1876.0000000 + free_energy: -331.9824233 + entropy: 277.0262996 + heat_capacity: 99.4843915 + +- temperature: 1878.0000000 + free_energy: -332.5365819 + entropy: 277.1323035 + heat_capacity: 99.4850059 + +- temperature: 1880.0000000 + free_energy: -333.0909524 + entropy: 277.2381953 + heat_capacity: 99.4856184 + +- temperature: 1882.0000000 + free_energy: -333.6455346 + entropy: 277.3439751 + heat_capacity: 99.4862289 + +- temperature: 1884.0000000 + free_energy: -334.2003283 + entropy: 277.4496433 + heat_capacity: 99.4868375 + +- temperature: 1886.0000000 + free_energy: -334.7553331 + entropy: 277.5551999 + heat_capacity: 99.4874441 + +- temperature: 1888.0000000 + free_energy: -335.3105490 + entropy: 277.6606453 + heat_capacity: 99.4880488 + +- temperature: 1890.0000000 + free_energy: -335.8659756 + entropy: 277.7659798 + heat_capacity: 99.4886517 + +- temperature: 1892.0000000 + free_energy: -336.4216128 + entropy: 277.8712034 + heat_capacity: 99.4892526 + +- temperature: 1894.0000000 + free_energy: -336.9774604 + entropy: 277.9763165 + heat_capacity: 99.4898516 + +- temperature: 1896.0000000 + free_energy: -337.5335180 + entropy: 278.0813193 + heat_capacity: 99.4904487 + +- temperature: 1898.0000000 + free_energy: -338.0897856 + entropy: 278.1862121 + heat_capacity: 99.4910439 + +- temperature: 1900.0000000 + free_energy: -338.6462628 + entropy: 278.2909949 + heat_capacity: 99.4916373 + +- temperature: 1902.0000000 + free_energy: -339.2029495 + entropy: 278.3956682 + heat_capacity: 99.4922288 + +- temperature: 1904.0000000 + free_energy: -339.7598454 + entropy: 278.5002321 + heat_capacity: 99.4928185 + +- temperature: 1906.0000000 + free_energy: -340.3169503 + entropy: 278.6046868 + heat_capacity: 99.4934063 + +- temperature: 1908.0000000 + free_energy: -340.8742641 + entropy: 278.7090326 + heat_capacity: 99.4939922 + +- temperature: 1910.0000000 + free_energy: -341.4317864 + entropy: 278.8132697 + heat_capacity: 99.4945763 + +- temperature: 1912.0000000 + free_energy: -341.9895171 + entropy: 278.9173983 + heat_capacity: 99.4951586 + +- temperature: 1914.0000000 + free_energy: -342.5474559 + entropy: 279.0214186 + heat_capacity: 99.4957391 + +- temperature: 1916.0000000 + free_energy: -343.1056027 + entropy: 279.1253309 + heat_capacity: 99.4963178 + +- temperature: 1918.0000000 + free_energy: -343.6639572 + entropy: 279.2291354 + heat_capacity: 99.4968946 + +- temperature: 1920.0000000 + free_energy: -344.2225191 + entropy: 279.3328324 + heat_capacity: 99.4974697 + +- temperature: 1922.0000000 + free_energy: -344.7812884 + entropy: 279.4364219 + heat_capacity: 99.4980430 + +- temperature: 1924.0000000 + free_energy: -345.3402648 + entropy: 279.5399043 + heat_capacity: 99.4986144 + +- temperature: 1926.0000000 + free_energy: -345.8994480 + entropy: 279.6432798 + heat_capacity: 99.4991842 + +- temperature: 1928.0000000 + free_energy: -346.4588378 + entropy: 279.7465486 + heat_capacity: 99.4997521 + +- temperature: 1930.0000000 + free_energy: -347.0184341 + entropy: 279.8497109 + heat_capacity: 99.5003183 + +- temperature: 1932.0000000 + free_energy: -347.5782366 + entropy: 279.9527669 + heat_capacity: 99.5008827 + +- temperature: 1934.0000000 + free_energy: -348.1382451 + entropy: 280.0557169 + heat_capacity: 99.5014454 + +- temperature: 1936.0000000 + free_energy: -348.6984594 + entropy: 280.1585611 + heat_capacity: 99.5020064 + +- temperature: 1938.0000000 + free_energy: -349.2588793 + entropy: 280.2612997 + heat_capacity: 99.5025656 + +- temperature: 1940.0000000 + free_energy: -349.8195045 + entropy: 280.3639328 + heat_capacity: 99.5031231 + +- temperature: 1942.0000000 + free_energy: -350.3803349 + entropy: 280.4664608 + heat_capacity: 99.5036789 + +- temperature: 1944.0000000 + free_energy: -350.9413703 + entropy: 280.5688838 + heat_capacity: 99.5042330 + +- temperature: 1946.0000000 + free_energy: -351.5026104 + entropy: 280.6712021 + heat_capacity: 99.5047853 + +- temperature: 1948.0000000 + free_energy: -352.0640550 + entropy: 280.7734158 + heat_capacity: 99.5053360 + +- temperature: 1950.0000000 + free_energy: -352.6257040 + entropy: 280.8755253 + heat_capacity: 99.5058850 + +- temperature: 1952.0000000 + free_energy: -353.1875571 + entropy: 280.9775306 + heat_capacity: 99.5064323 + +- temperature: 1954.0000000 + free_energy: -353.7496140 + entropy: 281.0794320 + heat_capacity: 99.5069779 + +- temperature: 1956.0000000 + free_energy: -354.3118747 + entropy: 281.1812297 + heat_capacity: 99.5075219 + +- temperature: 1958.0000000 + free_energy: -354.8743389 + entropy: 281.2829239 + heat_capacity: 99.5080642 + +- temperature: 1960.0000000 + free_energy: -355.4370063 + entropy: 281.3845148 + heat_capacity: 99.5086048 + +- temperature: 1962.0000000 + free_energy: -355.9998769 + entropy: 281.4860027 + heat_capacity: 99.5091438 + +- temperature: 1964.0000000 + free_energy: -356.5629503 + entropy: 281.5873878 + heat_capacity: 99.5096812 + +- temperature: 1966.0000000 + free_energy: -357.1262264 + entropy: 281.6886702 + heat_capacity: 99.5102169 + +- temperature: 1968.0000000 + free_energy: -357.6897049 + entropy: 281.7898501 + heat_capacity: 99.5107510 + +- temperature: 1970.0000000 + free_energy: -358.2533857 + entropy: 281.8909279 + heat_capacity: 99.5112835 + +- temperature: 1972.0000000 + free_energy: -358.8172685 + entropy: 281.9919036 + heat_capacity: 99.5118144 + +- temperature: 1974.0000000 + free_energy: -359.3813532 + entropy: 282.0927775 + heat_capacity: 99.5123436 + +- temperature: 1976.0000000 + free_energy: -359.9456396 + entropy: 282.1935497 + heat_capacity: 99.5128712 + +- temperature: 1978.0000000 + free_energy: -360.5101274 + entropy: 282.2942206 + heat_capacity: 99.5133973 + +- temperature: 1980.0000000 + free_energy: -361.0748164 + entropy: 282.3947902 + heat_capacity: 99.5139218 + +- temperature: 1982.0000000 + free_energy: -361.6397065 + entropy: 282.4952589 + heat_capacity: 99.5144446 + +- temperature: 1984.0000000 + free_energy: -362.2047974 + entropy: 282.5956267 + heat_capacity: 99.5149660 + +- temperature: 1986.0000000 + free_energy: -362.7700889 + entropy: 282.6958940 + heat_capacity: 99.5154857 + +- temperature: 1988.0000000 + free_energy: -363.3355809 + entropy: 282.7960608 + heat_capacity: 99.5160039 + +- temperature: 1990.0000000 + free_energy: -363.9012731 + entropy: 282.8961274 + heat_capacity: 99.5165205 + +- temperature: 1992.0000000 + free_energy: -364.4671653 + entropy: 282.9960941 + heat_capacity: 99.5170355 + +- temperature: 1994.0000000 + free_energy: -365.0332574 + entropy: 283.0959609 + heat_capacity: 99.5175491 + +- temperature: 1996.0000000 + free_energy: -365.5995491 + entropy: 283.1957281 + heat_capacity: 99.5180610 + +- temperature: 1998.0000000 + free_energy: -366.1660402 + entropy: 283.2953960 + heat_capacity: 99.5185715 + +- temperature: 2000.0000000 + free_energy: -366.7327306 + entropy: 283.3949646 + heat_capacity: 99.5190804 diff --git a/tests/test_data/qha/thermal_properties.yaml--3 b/tests/test_data/qha/thermal_properties.yaml--3 new file mode 100644 index 0000000000..3516d0b036 --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml--3 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 17.7138414 +high_T_entropy: 353.1350245 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 17.7138414 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 17.7138414 + entropy: 0.0001086 + heat_capacity: 0.0004115 + +- temperature: 4.0000000 + free_energy: 17.7138404 + entropy: 0.0010776 + heat_capacity: 0.0033266 + +- temperature: 6.0000000 + free_energy: 17.7138360 + entropy: 0.0037165 + heat_capacity: 0.0112670 + +- temperature: 8.0000000 + free_energy: 17.7138239 + entropy: 0.0088750 + heat_capacity: 0.0268252 + +- temperature: 10.0000000 + free_energy: 17.7137982 + entropy: 0.0174239 + heat_capacity: 0.0527092 + +- temperature: 12.0000000 + free_energy: 17.7137513 + entropy: 0.0302664 + heat_capacity: 0.0918089 + +- temperature: 14.0000000 + free_energy: 17.7136736 + entropy: 0.0483543 + heat_capacity: 0.1473117 + +- temperature: 16.0000000 + free_energy: 17.7135537 + entropy: 0.0727129 + heat_capacity: 0.2228883 + +- temperature: 18.0000000 + free_energy: 17.7133778 + entropy: 0.1044769 + heat_capacity: 0.3229246 + +- temperature: 20.0000000 + free_energy: 17.7131300 + entropy: 0.1449301 + heat_capacity: 0.4526942 + +- temperature: 22.0000000 + free_energy: 17.7127914 + entropy: 0.1955342 + heat_capacity: 0.6183461 + +- temperature: 24.0000000 + free_energy: 17.7123400 + entropy: 0.2579342 + heat_capacity: 0.8266594 + +- temperature: 26.0000000 + free_energy: 17.7117506 + entropy: 0.3339343 + heat_capacity: 1.0846140 + +- temperature: 28.0000000 + free_energy: 17.7109939 + entropy: 0.4254470 + heat_capacity: 1.3988854 + +- temperature: 30.0000000 + free_energy: 17.7100371 + entropy: 0.5344256 + heat_capacity: 1.7753721 + +- temperature: 32.0000000 + free_energy: 17.7088433 + entropy: 0.6627911 + heat_capacity: 2.2188307 + +- temperature: 34.0000000 + free_energy: 17.7073718 + entropy: 0.8123629 + heat_capacity: 2.7326524 + +- temperature: 36.0000000 + free_energy: 17.7055786 + entropy: 0.9848016 + heat_capacity: 3.3187777 + +- temperature: 38.0000000 + free_energy: 17.7034164 + entropy: 1.1815646 + heat_capacity: 3.9777271 + +- temperature: 40.0000000 + free_energy: 17.7008353 + entropy: 1.4038779 + heat_capacity: 4.7087143 + +- temperature: 42.0000000 + free_energy: 17.6977832 + entropy: 1.6527209 + heat_capacity: 5.5098112 + +- temperature: 44.0000000 + free_energy: 17.6942062 + entropy: 1.9288241 + heat_capacity: 6.3781378 + +- temperature: 46.0000000 + free_energy: 17.6900494 + entropy: 2.2326747 + heat_capacity: 7.3100560 + +- temperature: 48.0000000 + free_energy: 17.6852569 + entropy: 2.5645303 + heat_capacity: 8.3013549 + +- temperature: 50.0000000 + free_energy: 17.6797726 + entropy: 2.9244359 + heat_capacity: 9.3474184 + +- temperature: 52.0000000 + free_energy: 17.6735405 + entropy: 3.3122450 + heat_capacity: 10.4433722 + +- temperature: 54.0000000 + free_energy: 17.6665052 + entropy: 3.7276404 + heat_capacity: 11.5842082 + +- temperature: 56.0000000 + free_energy: 17.6586119 + entropy: 4.1701567 + heat_capacity: 12.7648874 + +- temperature: 58.0000000 + free_energy: 17.6498069 + entropy: 4.6392014 + heat_capacity: 13.9804234 + +- temperature: 60.0000000 + free_energy: 17.6400378 + entropy: 5.1340748 + heat_capacity: 15.2259480 + +- temperature: 62.0000000 + free_energy: 17.6292539 + entropy: 5.6539891 + heat_capacity: 16.4967611 + +- temperature: 64.0000000 + free_energy: 17.6174058 + entropy: 6.1980854 + heat_capacity: 17.7883690 + +- temperature: 66.0000000 + free_energy: 17.6044460 + entropy: 6.7654495 + heat_capacity: 19.0965103 + +- temperature: 68.0000000 + free_energy: 17.5903291 + entropy: 7.3551254 + heat_capacity: 20.4171742 + +- temperature: 70.0000000 + free_energy: 17.5750113 + entropy: 7.9661275 + heat_capacity: 21.7466111 + +- temperature: 72.0000000 + free_energy: 17.5584510 + entropy: 8.5974521 + heat_capacity: 23.0813367 + +- temperature: 74.0000000 + free_energy: 17.5406086 + entropy: 9.2480855 + heat_capacity: 24.4181326 + +- temperature: 76.0000000 + free_energy: 17.5214465 + entropy: 9.9170134 + heat_capacity: 25.7540423 + +- temperature: 78.0000000 + free_energy: 17.5009291 + entropy: 10.6032267 + heat_capacity: 27.0863647 + +- temperature: 80.0000000 + free_energy: 17.4790227 + entropy: 11.3057276 + heat_capacity: 28.4126453 + +- temperature: 82.0000000 + free_energy: 17.4556959 + entropy: 12.0235349 + heat_capacity: 29.7306662 + +- temperature: 84.0000000 + free_energy: 17.4309190 + entropy: 12.7556874 + heat_capacity: 31.0384343 + +- temperature: 86.0000000 + free_energy: 17.4046642 + entropy: 13.5012472 + heat_capacity: 32.3341697 + +- temperature: 88.0000000 + free_energy: 17.3769057 + entropy: 14.2593029 + heat_capacity: 33.6162925 + +- temperature: 90.0000000 + free_energy: 17.3476193 + entropy: 15.0289709 + heat_capacity: 34.8834107 + +- temperature: 92.0000000 + free_energy: 17.3167827 + entropy: 15.8093971 + heat_capacity: 36.1343068 + +- temperature: 94.0000000 + free_energy: 17.2843751 + entropy: 16.5997585 + heat_capacity: 37.3679261 + +- temperature: 96.0000000 + free_energy: 17.2503775 + entropy: 17.3992630 + heat_capacity: 38.5833639 + +- temperature: 98.0000000 + free_energy: 17.2147724 + entropy: 18.2071506 + heat_capacity: 39.7798539 + +- temperature: 100.0000000 + free_energy: 17.1775438 + entropy: 19.0226930 + heat_capacity: 40.9567569 + +- temperature: 102.0000000 + free_energy: 17.1386770 + entropy: 19.8451940 + heat_capacity: 42.1135501 + +- temperature: 104.0000000 + free_energy: 17.0981588 + entropy: 20.6739884 + heat_capacity: 43.2498167 + +- temperature: 106.0000000 + free_energy: 17.0559773 + entropy: 21.5084422 + heat_capacity: 44.3652364 + +- temperature: 108.0000000 + free_energy: 17.0121217 + entropy: 22.3479520 + heat_capacity: 45.4595764 + +- temperature: 110.0000000 + free_energy: 16.9665825 + entropy: 23.1919438 + heat_capacity: 46.5326825 + +- temperature: 112.0000000 + free_energy: 16.9193513 + entropy: 24.0398726 + heat_capacity: 47.5844719 + +- temperature: 114.0000000 + free_energy: 16.8704207 + entropy: 24.8912215 + heat_capacity: 48.6149253 + +- temperature: 116.0000000 + free_energy: 16.8197845 + entropy: 25.7455007 + heat_capacity: 49.6240803 + +- temperature: 118.0000000 + free_energy: 16.7674371 + entropy: 26.6022464 + heat_capacity: 50.6120250 + +- temperature: 120.0000000 + free_energy: 16.7133741 + entropy: 27.4610205 + heat_capacity: 51.5788925 + +- temperature: 122.0000000 + free_energy: 16.6575919 + entropy: 28.3214088 + heat_capacity: 52.5248553 + +- temperature: 124.0000000 + free_energy: 16.6000877 + entropy: 29.1830204 + heat_capacity: 53.4501206 + +- temperature: 126.0000000 + free_energy: 16.5408593 + entropy: 30.0454870 + heat_capacity: 54.3549256 + +- temperature: 128.0000000 + free_energy: 16.4799054 + entropy: 30.9084614 + heat_capacity: 55.2395338 + +- temperature: 130.0000000 + free_energy: 16.4172253 + entropy: 31.7716168 + heat_capacity: 56.1042312 + +- temperature: 132.0000000 + free_energy: 16.3528190 + entropy: 32.6346462 + heat_capacity: 56.9493226 + +- temperature: 134.0000000 + free_energy: 16.2866870 + entropy: 33.4972607 + heat_capacity: 57.7751291 + +- temperature: 136.0000000 + free_energy: 16.2188304 + entropy: 34.3591894 + heat_capacity: 58.5819849 + +- temperature: 138.0000000 + free_energy: 16.1492509 + entropy: 35.2201782 + heat_capacity: 59.3702351 + +- temperature: 140.0000000 + free_energy: 16.0779505 + entropy: 36.0799890 + heat_capacity: 60.1402334 + +- temperature: 142.0000000 + free_energy: 16.0049319 + entropy: 36.9383988 + heat_capacity: 60.8923401 + +- temperature: 144.0000000 + free_energy: 15.9301980 + entropy: 37.7951990 + heat_capacity: 61.6269200 + +- temperature: 146.0000000 + free_energy: 15.8537523 + entropy: 38.6501949 + heat_capacity: 62.3443416 + +- temperature: 148.0000000 + free_energy: 15.7755985 + entropy: 39.5032046 + heat_capacity: 63.0449747 + +- temperature: 150.0000000 + free_energy: 15.6957409 + entropy: 40.3540586 + heat_capacity: 63.7291899 + +- temperature: 152.0000000 + free_energy: 15.6141838 + entropy: 41.2025990 + heat_capacity: 64.3973570 + +- temperature: 154.0000000 + free_energy: 15.5309321 + entropy: 42.0486787 + heat_capacity: 65.0498442 + +- temperature: 156.0000000 + free_energy: 15.4459909 + entropy: 42.8921615 + heat_capacity: 65.6870175 + +- temperature: 158.0000000 + free_energy: 15.3593653 + entropy: 43.7329206 + heat_capacity: 66.3092393 + +- temperature: 160.0000000 + free_energy: 15.2710611 + entropy: 44.5708388 + heat_capacity: 66.9168685 + +- temperature: 162.0000000 + free_energy: 15.1810839 + entropy: 45.4058076 + heat_capacity: 67.5102592 + +- temperature: 164.0000000 + free_energy: 15.0894399 + entropy: 46.2377267 + heat_capacity: 68.0897609 + +- temperature: 166.0000000 + free_energy: 14.9961351 + entropy: 47.0665039 + heat_capacity: 68.6557175 + +- temperature: 168.0000000 + free_energy: 14.9011760 + entropy: 47.8920542 + heat_capacity: 69.2084674 + +- temperature: 170.0000000 + free_energy: 14.8045691 + entropy: 48.7142997 + heat_capacity: 69.7483429 + +- temperature: 172.0000000 + free_energy: 14.7063211 + entropy: 49.5331690 + heat_capacity: 70.2756702 + +- temperature: 174.0000000 + free_energy: 14.6064387 + entropy: 50.3485969 + heat_capacity: 70.7907690 + +- temperature: 176.0000000 + free_energy: 14.5049290 + entropy: 51.1605242 + heat_capacity: 71.2939526 + +- temperature: 178.0000000 + free_energy: 14.4017990 + entropy: 51.9688970 + heat_capacity: 71.7855276 + +- temperature: 180.0000000 + free_energy: 14.2970558 + entropy: 52.7736667 + heat_capacity: 72.2657937 + +- temperature: 182.0000000 + free_energy: 14.1907067 + entropy: 53.5747897 + heat_capacity: 72.7350440 + +- temperature: 184.0000000 + free_energy: 14.0827591 + entropy: 54.3722268 + heat_capacity: 73.1935648 + +- temperature: 186.0000000 + free_energy: 13.9732203 + entropy: 55.1659433 + heat_capacity: 73.6416357 + +- temperature: 188.0000000 + free_energy: 13.8620978 + entropy: 55.9559083 + heat_capacity: 74.0795293 + +- temperature: 190.0000000 + free_energy: 13.7493992 + entropy: 56.7420951 + heat_capacity: 74.5075117 + +- temperature: 192.0000000 + free_energy: 13.6351320 + entropy: 57.5244803 + heat_capacity: 74.9258422 + +- temperature: 194.0000000 + free_energy: 13.5193038 + entropy: 58.3030441 + heat_capacity: 75.3347736 + +- temperature: 196.0000000 + free_energy: 13.4019224 + entropy: 59.0777696 + heat_capacity: 75.7345521 + +- temperature: 198.0000000 + free_energy: 13.2829953 + entropy: 59.8486431 + heat_capacity: 76.1254176 + +- temperature: 200.0000000 + free_energy: 13.1625304 + entropy: 60.6156536 + heat_capacity: 76.5076035 + +- temperature: 202.0000000 + free_energy: 13.0405353 + entropy: 61.3787928 + heat_capacity: 76.8813372 + +- temperature: 204.0000000 + free_energy: 12.9170178 + entropy: 62.1380547 + heat_capacity: 77.2468399 + +- temperature: 206.0000000 + free_energy: 12.7919857 + entropy: 62.8934359 + heat_capacity: 77.6043267 + +- temperature: 208.0000000 + free_energy: 12.6654466 + entropy: 63.6449347 + heat_capacity: 77.9540071 + +- temperature: 210.0000000 + free_energy: 12.5374085 + entropy: 64.3925519 + heat_capacity: 78.2960847 + +- temperature: 212.0000000 + free_energy: 12.4078790 + entropy: 65.1362898 + heat_capacity: 78.6307574 + +- temperature: 214.0000000 + free_energy: 12.2768659 + entropy: 65.8761528 + heat_capacity: 78.9582178 + +- temperature: 216.0000000 + free_energy: 12.1443770 + entropy: 66.6121466 + heat_capacity: 79.2786531 + +- temperature: 218.0000000 + free_energy: 12.0104199 + entropy: 67.3442787 + heat_capacity: 79.5922452 + +- temperature: 220.0000000 + free_energy: 11.8750024 + entropy: 68.0725579 + heat_capacity: 79.8991711 + +- temperature: 222.0000000 + free_energy: 11.7381322 + entropy: 68.7969945 + heat_capacity: 80.1996025 + +- temperature: 224.0000000 + free_energy: 11.5998170 + entropy: 69.5175998 + heat_capacity: 80.4937065 + +- temperature: 226.0000000 + free_energy: 11.4600644 + entropy: 70.2343865 + heat_capacity: 80.7816456 + +- temperature: 228.0000000 + free_energy: 11.3188820 + entropy: 70.9473682 + heat_capacity: 81.0635774 + +- temperature: 230.0000000 + free_energy: 11.1762774 + entropy: 71.6565596 + heat_capacity: 81.3396552 + +- temperature: 232.0000000 + free_energy: 11.0322583 + entropy: 72.3619762 + heat_capacity: 81.6100281 + +- temperature: 234.0000000 + free_energy: 10.8868320 + entropy: 73.0636347 + heat_capacity: 81.8748407 + +- temperature: 236.0000000 + free_energy: 10.7400062 + entropy: 73.7615521 + heat_capacity: 82.1342337 + +- temperature: 238.0000000 + free_energy: 10.5917883 + entropy: 74.4557464 + heat_capacity: 82.3883437 + +- temperature: 240.0000000 + free_energy: 10.4421857 + entropy: 75.1462364 + heat_capacity: 82.6373035 + +- temperature: 242.0000000 + free_energy: 10.2912058 + entropy: 75.8330413 + heat_capacity: 82.8812421 + +- temperature: 244.0000000 + free_energy: 10.1388560 + entropy: 76.5161810 + heat_capacity: 83.1202850 + +- temperature: 246.0000000 + free_energy: 9.9851435 + entropy: 77.1956758 + heat_capacity: 83.3545537 + +- temperature: 248.0000000 + free_energy: 9.8300757 + entropy: 77.8715466 + heat_capacity: 83.5841669 + +- temperature: 250.0000000 + free_energy: 9.6736598 + entropy: 78.5438147 + heat_capacity: 83.8092394 + +- temperature: 252.0000000 + free_energy: 9.5159028 + entropy: 79.2125018 + heat_capacity: 84.0298831 + +- temperature: 254.0000000 + free_energy: 9.3568121 + entropy: 79.8776298 + heat_capacity: 84.2462066 + +- temperature: 256.0000000 + free_energy: 9.1963947 + entropy: 80.5392212 + heat_capacity: 84.4583154 + +- temperature: 258.0000000 + free_energy: 9.0346576 + entropy: 81.1972986 + heat_capacity: 84.6663121 + +- temperature: 260.0000000 + free_energy: 8.8716078 + entropy: 81.8518849 + heat_capacity: 84.8702966 + +- temperature: 262.0000000 + free_energy: 8.7072523 + entropy: 82.5030032 + heat_capacity: 85.0703657 + +- temperature: 264.0000000 + free_energy: 8.5415981 + entropy: 83.1506769 + heat_capacity: 85.2666136 + +- temperature: 266.0000000 + free_energy: 8.3746519 + entropy: 83.7949294 + heat_capacity: 85.4591321 + +- temperature: 268.0000000 + free_energy: 8.2064206 + entropy: 84.4357845 + heat_capacity: 85.6480100 + +- temperature: 270.0000000 + free_energy: 8.0369110 + entropy: 85.0732659 + heat_capacity: 85.8333341 + +- temperature: 272.0000000 + free_energy: 7.8661298 + entropy: 85.7073974 + heat_capacity: 86.0151884 + +- temperature: 274.0000000 + free_energy: 7.6940837 + entropy: 86.3382031 + heat_capacity: 86.1936550 + +- temperature: 276.0000000 + free_energy: 7.5207792 + entropy: 86.9657070 + heat_capacity: 86.3688133 + +- temperature: 278.0000000 + free_energy: 7.3462230 + entropy: 87.5899331 + heat_capacity: 86.5407408 + +- temperature: 280.0000000 + free_energy: 7.1704216 + entropy: 88.2109055 + heat_capacity: 86.7095129 + +- temperature: 282.0000000 + free_energy: 6.9933815 + entropy: 88.8286485 + heat_capacity: 86.8752027 + +- temperature: 284.0000000 + free_energy: 6.8151092 + entropy: 89.4431860 + heat_capacity: 87.0378816 + +- temperature: 286.0000000 + free_energy: 6.6356109 + entropy: 90.0545421 + heat_capacity: 87.1976188 + +- temperature: 288.0000000 + free_energy: 6.4548931 + entropy: 90.6627411 + heat_capacity: 87.3544817 + +- temperature: 290.0000000 + free_energy: 6.2729621 + entropy: 91.2678068 + heat_capacity: 87.5085361 + +- temperature: 292.0000000 + free_energy: 6.0898240 + entropy: 91.8697634 + heat_capacity: 87.6598458 + +- temperature: 294.0000000 + free_energy: 5.9054851 + entropy: 92.4686346 + heat_capacity: 87.8084728 + +- temperature: 296.0000000 + free_energy: 5.7199515 + entropy: 93.0644444 + heat_capacity: 87.9544778 + +- temperature: 298.0000000 + free_energy: 5.5332293 + entropy: 93.6572165 + heat_capacity: 88.0979195 + +- temperature: 300.0000000 + free_energy: 5.3453246 + entropy: 94.2469747 + heat_capacity: 88.2388553 + +- temperature: 302.0000000 + free_energy: 5.1562434 + entropy: 94.8337425 + heat_capacity: 88.3773409 + +- temperature: 304.0000000 + free_energy: 4.9659916 + entropy: 95.4175433 + heat_capacity: 88.5134306 + +- temperature: 306.0000000 + free_energy: 4.7745752 + entropy: 95.9984006 + heat_capacity: 88.6471775 + +- temperature: 308.0000000 + free_energy: 4.5820000 + entropy: 96.5763377 + heat_capacity: 88.7786328 + +- temperature: 310.0000000 + free_energy: 4.3882718 + entropy: 97.1513776 + heat_capacity: 88.9078469 + +- temperature: 312.0000000 + free_energy: 4.1933964 + entropy: 97.7235433 + heat_capacity: 89.0348685 + +- temperature: 314.0000000 + free_energy: 3.9973795 + entropy: 98.2928579 + heat_capacity: 89.1597452 + +- temperature: 316.0000000 + free_energy: 3.8002268 + entropy: 98.8593438 + heat_capacity: 89.2825234 + +- temperature: 318.0000000 + free_energy: 3.6019440 + entropy: 99.4230239 + heat_capacity: 89.4032482 + +- temperature: 320.0000000 + free_energy: 3.4025366 + entropy: 99.9839205 + heat_capacity: 89.5219637 + +- temperature: 322.0000000 + free_energy: 3.2020101 + entropy: 100.5420558 + heat_capacity: 89.6387126 + +- temperature: 324.0000000 + free_energy: 3.0003702 + entropy: 101.0974522 + heat_capacity: 89.7535368 + +- temperature: 326.0000000 + free_energy: 2.7976222 + entropy: 101.6501315 + heat_capacity: 89.8664769 + +- temperature: 328.0000000 + free_energy: 2.5937715 + entropy: 102.2001156 + heat_capacity: 89.9775728 + +- temperature: 330.0000000 + free_energy: 2.3888235 + entropy: 102.7474262 + heat_capacity: 90.0868629 + +- temperature: 332.0000000 + free_energy: 2.1827835 + entropy: 103.2920847 + heat_capacity: 90.1943851 + +- temperature: 334.0000000 + free_energy: 1.9756569 + entropy: 103.8341126 + heat_capacity: 90.3001762 + +- temperature: 336.0000000 + free_energy: 1.7674488 + entropy: 104.3735310 + heat_capacity: 90.4042719 + +- temperature: 338.0000000 + free_energy: 1.5581645 + entropy: 104.9103609 + heat_capacity: 90.5067072 + +- temperature: 340.0000000 + free_energy: 1.3478091 + entropy: 105.4446232 + heat_capacity: 90.6075162 + +- temperature: 342.0000000 + free_energy: 1.1363877 + entropy: 105.9763385 + heat_capacity: 90.7067322 + +- temperature: 344.0000000 + free_energy: 0.9239054 + entropy: 106.5055275 + heat_capacity: 90.8043876 + +- temperature: 346.0000000 + free_energy: 0.7103673 + entropy: 107.0322103 + heat_capacity: 90.9005140 + +- temperature: 348.0000000 + free_energy: 0.4957782 + entropy: 107.5564071 + heat_capacity: 90.9951423 + +- temperature: 350.0000000 + free_energy: 0.2801433 + entropy: 108.0781381 + heat_capacity: 91.0883027 + +- temperature: 352.0000000 + free_energy: 0.0634673 + entropy: 108.5974229 + heat_capacity: 91.1800244 + +- temperature: 354.0000000 + free_energy: -0.1542448 + entropy: 109.1142812 + heat_capacity: 91.2703362 + +- temperature: 356.0000000 + free_energy: -0.3729882 + entropy: 109.6287326 + heat_capacity: 91.3592661 + +- temperature: 358.0000000 + free_energy: -0.5927581 + entropy: 110.1407963 + heat_capacity: 91.4468413 + +- temperature: 360.0000000 + free_energy: -0.8135498 + entropy: 110.6504914 + heat_capacity: 91.5330887 + +- temperature: 362.0000000 + free_energy: -1.0353585 + entropy: 111.1578369 + heat_capacity: 91.6180341 + +- temperature: 364.0000000 + free_energy: -1.2581796 + entropy: 111.6628516 + heat_capacity: 91.7017029 + +- temperature: 366.0000000 + free_energy: -1.4820084 + entropy: 112.1655541 + heat_capacity: 91.7841201 + +- temperature: 368.0000000 + free_energy: -1.7068403 + entropy: 112.6659628 + heat_capacity: 91.8653099 + +- temperature: 370.0000000 + free_energy: -1.9326707 + entropy: 113.1640961 + heat_capacity: 91.9452958 + +- temperature: 372.0000000 + free_energy: -2.1594952 + entropy: 113.6599720 + heat_capacity: 92.0241011 + +- temperature: 374.0000000 + free_energy: -2.3873091 + entropy: 114.1536085 + heat_capacity: 92.1017482 + +- temperature: 376.0000000 + free_energy: -2.6161081 + entropy: 114.6450234 + heat_capacity: 92.1782593 + +- temperature: 378.0000000 + free_energy: -2.8458878 + entropy: 115.1342341 + heat_capacity: 92.2536559 + +- temperature: 380.0000000 + free_energy: -3.0766436 + entropy: 115.6212583 + heat_capacity: 92.3279590 + +- temperature: 382.0000000 + free_energy: -3.3083713 + entropy: 116.1061131 + heat_capacity: 92.4011892 + +- temperature: 384.0000000 + free_energy: -3.5410666 + entropy: 116.5888157 + heat_capacity: 92.4733667 + +- temperature: 386.0000000 + free_energy: -3.7747252 + entropy: 117.0693830 + heat_capacity: 92.5445109 + +- temperature: 388.0000000 + free_energy: -4.0093428 + entropy: 117.5478317 + heat_capacity: 92.6146412 + +- temperature: 390.0000000 + free_energy: -4.2449151 + entropy: 118.0241786 + heat_capacity: 92.6837763 + +- temperature: 392.0000000 + free_energy: -4.4814381 + entropy: 118.4984400 + heat_capacity: 92.7519345 + +- temperature: 394.0000000 + free_energy: -4.7189075 + entropy: 118.9706323 + heat_capacity: 92.8191338 + +- temperature: 396.0000000 + free_energy: -4.9573192 + entropy: 119.4407716 + heat_capacity: 92.8853917 + +- temperature: 398.0000000 + free_energy: -5.1966692 + entropy: 119.9088739 + heat_capacity: 92.9507253 + +- temperature: 400.0000000 + free_energy: -5.4369534 + entropy: 120.3749550 + heat_capacity: 93.0151514 + +- temperature: 402.0000000 + free_energy: -5.6781677 + entropy: 120.8390306 + heat_capacity: 93.0786864 + +- temperature: 404.0000000 + free_energy: -5.9203082 + entropy: 121.3011162 + heat_capacity: 93.1413463 + +- temperature: 406.0000000 + free_energy: -6.1633709 + entropy: 121.7612273 + heat_capacity: 93.2031468 + +- temperature: 408.0000000 + free_energy: -6.4073518 + entropy: 122.2193789 + heat_capacity: 93.2641033 + +- temperature: 410.0000000 + free_energy: -6.6522471 + entropy: 122.6755862 + heat_capacity: 93.3242307 + +- temperature: 412.0000000 + free_energy: -6.8980528 + entropy: 123.1298642 + heat_capacity: 93.3835437 + +- temperature: 414.0000000 + free_energy: -7.1447653 + entropy: 123.5822275 + heat_capacity: 93.4420567 + +- temperature: 416.0000000 + free_energy: -7.3923805 + entropy: 124.0326908 + heat_capacity: 93.4997838 + +- temperature: 418.0000000 + free_energy: -7.6408948 + entropy: 124.4812687 + heat_capacity: 93.5567386 + +- temperature: 420.0000000 + free_energy: -7.8903043 + entropy: 124.9279754 + heat_capacity: 93.6129347 + +- temperature: 422.0000000 + free_energy: -8.1406054 + entropy: 125.3728251 + heat_capacity: 93.6683852 + +- temperature: 424.0000000 + free_energy: -8.3917944 + entropy: 125.8158320 + heat_capacity: 93.7231030 + +- temperature: 426.0000000 + free_energy: -8.6438675 + entropy: 126.2570100 + heat_capacity: 93.7771008 + +- temperature: 428.0000000 + free_energy: -8.8968212 + entropy: 126.6963728 + heat_capacity: 93.8303909 + +- temperature: 430.0000000 + free_energy: -9.1506518 + entropy: 127.1339340 + heat_capacity: 93.8829854 + +- temperature: 432.0000000 + free_energy: -9.4053558 + entropy: 127.5697073 + heat_capacity: 93.9348961 + +- temperature: 434.0000000 + free_energy: -9.6609295 + entropy: 128.0037060 + heat_capacity: 93.9861346 + +- temperature: 436.0000000 + free_energy: -9.9173694 + entropy: 128.4359434 + heat_capacity: 94.0367124 + +- temperature: 438.0000000 + free_energy: -10.1746721 + entropy: 128.8664325 + heat_capacity: 94.0866404 + +- temperature: 440.0000000 + free_energy: -10.4328340 + entropy: 129.2951864 + heat_capacity: 94.1359297 + +- temperature: 442.0000000 + free_energy: -10.6918517 + entropy: 129.7222180 + heat_capacity: 94.1845909 + +- temperature: 444.0000000 + free_energy: -10.9517217 + entropy: 130.1475399 + heat_capacity: 94.2326344 + +- temperature: 446.0000000 + free_energy: -11.2124407 + entropy: 130.5711648 + heat_capacity: 94.2800705 + +- temperature: 448.0000000 + free_energy: -11.4740053 + entropy: 130.9931052 + heat_capacity: 94.3269093 + +- temperature: 450.0000000 + free_energy: -11.7364120 + entropy: 131.4133734 + heat_capacity: 94.3731604 + +- temperature: 452.0000000 + free_energy: -11.9996576 + entropy: 131.8319818 + heat_capacity: 94.4188337 + +- temperature: 454.0000000 + free_energy: -12.2637388 + entropy: 132.2489424 + heat_capacity: 94.4639385 + +- temperature: 456.0000000 + free_energy: -12.5286523 + entropy: 132.6642672 + heat_capacity: 94.5084840 + +- temperature: 458.0000000 + free_energy: -12.7943948 + entropy: 133.0779681 + heat_capacity: 94.5524794 + +- temperature: 460.0000000 + free_energy: -13.0609631 + entropy: 133.4900569 + heat_capacity: 94.5959335 + +- temperature: 462.0000000 + free_energy: -13.3283540 + entropy: 133.9005453 + heat_capacity: 94.6388551 + +- temperature: 464.0000000 + free_energy: -13.5965642 + entropy: 134.3094448 + heat_capacity: 94.6812526 + +- temperature: 466.0000000 + free_energy: -13.8655907 + entropy: 134.7167668 + heat_capacity: 94.7231345 + +- temperature: 468.0000000 + free_energy: -14.1354303 + entropy: 135.1225227 + heat_capacity: 94.7645089 + +- temperature: 470.0000000 + free_energy: -14.4060798 + entropy: 135.5267236 + heat_capacity: 94.8053839 + +- temperature: 472.0000000 + free_energy: -14.6775361 + entropy: 135.9293807 + heat_capacity: 94.8457674 + +- temperature: 474.0000000 + free_energy: -14.9497963 + entropy: 136.3305049 + heat_capacity: 94.8856671 + +- temperature: 476.0000000 + free_energy: -15.2228571 + entropy: 136.7301072 + heat_capacity: 94.9250907 + +- temperature: 478.0000000 + free_energy: -15.4967157 + entropy: 137.1281983 + heat_capacity: 94.9640455 + +- temperature: 480.0000000 + free_energy: -15.7713689 + entropy: 137.5247890 + heat_capacity: 95.0025389 + +- temperature: 482.0000000 + free_energy: -16.0468138 + entropy: 137.9198897 + heat_capacity: 95.0405779 + +- temperature: 484.0000000 + free_energy: -16.3230475 + entropy: 138.3135109 + heat_capacity: 95.0781698 + +- temperature: 486.0000000 + free_energy: -16.6000669 + entropy: 138.7056631 + heat_capacity: 95.1153212 + +- temperature: 488.0000000 + free_energy: -16.8778692 + entropy: 139.0963565 + heat_capacity: 95.1520391 + +- temperature: 490.0000000 + free_energy: -17.1564514 + entropy: 139.4856012 + heat_capacity: 95.1883299 + +- temperature: 492.0000000 + free_energy: -17.4358106 + entropy: 139.8734074 + heat_capacity: 95.2242003 + +- temperature: 494.0000000 + free_energy: -17.7159441 + entropy: 140.2597850 + heat_capacity: 95.2596566 + +- temperature: 496.0000000 + free_energy: -17.9968488 + entropy: 140.6447439 + heat_capacity: 95.2947051 + +- temperature: 498.0000000 + free_energy: -18.2785221 + entropy: 141.0282940 + heat_capacity: 95.3293520 + +- temperature: 500.0000000 + free_energy: -18.5609611 + entropy: 141.4104448 + heat_capacity: 95.3636032 + +- temperature: 502.0000000 + free_energy: -18.8441629 + entropy: 141.7912060 + heat_capacity: 95.3974647 + +- temperature: 504.0000000 + free_energy: -19.1281250 + entropy: 142.1705871 + heat_capacity: 95.4309424 + +- temperature: 506.0000000 + free_energy: -19.4128444 + entropy: 142.5485975 + heat_capacity: 95.4640418 + +- temperature: 508.0000000 + free_energy: -19.6983184 + entropy: 142.9252466 + heat_capacity: 95.4967687 + +- temperature: 510.0000000 + free_energy: -19.9845445 + entropy: 143.3005437 + heat_capacity: 95.5291285 + +- temperature: 512.0000000 + free_energy: -20.2715197 + entropy: 143.6744977 + heat_capacity: 95.5611267 + +- temperature: 514.0000000 + free_energy: -20.5592416 + entropy: 144.0471180 + heat_capacity: 95.5927685 + +- temperature: 516.0000000 + free_energy: -20.8477073 + entropy: 144.4184133 + heat_capacity: 95.6240592 + +- temperature: 518.0000000 + free_energy: -21.1369143 + entropy: 144.7883927 + heat_capacity: 95.6550038 + +- temperature: 520.0000000 + free_energy: -21.4268600 + entropy: 145.1570649 + heat_capacity: 95.6856074 + +- temperature: 522.0000000 + free_energy: -21.7175417 + entropy: 145.5244387 + heat_capacity: 95.7158749 + +- temperature: 524.0000000 + free_energy: -22.0089569 + entropy: 145.8905228 + heat_capacity: 95.7458112 + +- temperature: 526.0000000 + free_energy: -22.3011030 + entropy: 146.2553256 + heat_capacity: 95.7754211 + +- temperature: 528.0000000 + free_energy: -22.5939774 + entropy: 146.6188558 + heat_capacity: 95.8047092 + +- temperature: 530.0000000 + free_energy: -22.8875775 + entropy: 146.9811217 + heat_capacity: 95.8336800 + +- temperature: 532.0000000 + free_energy: -23.1819010 + entropy: 147.3421316 + heat_capacity: 95.8623382 + +- temperature: 534.0000000 + free_energy: -23.4769452 + entropy: 147.7018939 + heat_capacity: 95.8906881 + +- temperature: 536.0000000 + free_energy: -23.7727078 + entropy: 148.0604166 + heat_capacity: 95.9187342 + +- temperature: 538.0000000 + free_energy: -24.0691861 + entropy: 148.4177080 + heat_capacity: 95.9464806 + +- temperature: 540.0000000 + free_energy: -24.3663778 + entropy: 148.7737760 + heat_capacity: 95.9739317 + +- temperature: 542.0000000 + free_energy: -24.6642804 + entropy: 149.1286287 + heat_capacity: 96.0010914 + +- temperature: 544.0000000 + free_energy: -24.9628915 + entropy: 149.4822738 + heat_capacity: 96.0279640 + +- temperature: 546.0000000 + free_energy: -25.2622087 + entropy: 149.8347192 + heat_capacity: 96.0545533 + +- temperature: 548.0000000 + free_energy: -25.5622296 + entropy: 150.1859727 + heat_capacity: 96.0808634 + +- temperature: 550.0000000 + free_energy: -25.8629518 + entropy: 150.5360419 + heat_capacity: 96.1068980 + +- temperature: 552.0000000 + free_energy: -26.1643730 + entropy: 150.8849345 + heat_capacity: 96.1326610 + +- temperature: 554.0000000 + free_energy: -26.4664907 + entropy: 151.2326579 + heat_capacity: 96.1581560 + +- temperature: 556.0000000 + free_energy: -26.7693028 + entropy: 151.5792197 + heat_capacity: 96.1833869 + +- temperature: 558.0000000 + free_energy: -27.0728068 + entropy: 151.9246272 + heat_capacity: 96.2083570 + +- temperature: 560.0000000 + free_energy: -27.3770006 + entropy: 152.2688878 + heat_capacity: 96.2330701 + +- temperature: 562.0000000 + free_energy: -27.6818816 + entropy: 152.6120087 + heat_capacity: 96.2575296 + +- temperature: 564.0000000 + free_energy: -27.9874478 + entropy: 152.9539971 + heat_capacity: 96.2817388 + +- temperature: 566.0000000 + free_energy: -28.2936969 + entropy: 153.2948603 + heat_capacity: 96.3057012 + +- temperature: 568.0000000 + free_energy: -28.6006265 + entropy: 153.6346051 + heat_capacity: 96.3294202 + +- temperature: 570.0000000 + free_energy: -28.9082346 + entropy: 153.9732388 + heat_capacity: 96.3528988 + +- temperature: 572.0000000 + free_energy: -29.2165187 + entropy: 154.3107681 + heat_capacity: 96.3761404 + +- temperature: 574.0000000 + free_energy: -29.5254769 + entropy: 154.6472001 + heat_capacity: 96.3991481 + +- temperature: 576.0000000 + free_energy: -29.8351068 + entropy: 154.9825415 + heat_capacity: 96.4219250 + +- temperature: 578.0000000 + free_energy: -30.1454063 + entropy: 155.3167990 + heat_capacity: 96.4444741 + +- temperature: 580.0000000 + free_energy: -30.4563733 + entropy: 155.6499795 + heat_capacity: 96.4667985 + +- temperature: 582.0000000 + free_energy: -30.7680055 + entropy: 155.9820895 + heat_capacity: 96.4889010 + +- temperature: 584.0000000 + free_energy: -31.0803009 + entropy: 156.3131357 + heat_capacity: 96.5107847 + +- temperature: 586.0000000 + free_energy: -31.3932574 + entropy: 156.6431245 + heat_capacity: 96.5324523 + +- temperature: 588.0000000 + free_energy: -31.7068727 + entropy: 156.9720624 + heat_capacity: 96.5539066 + +- temperature: 590.0000000 + free_energy: -32.0211449 + entropy: 157.2999559 + heat_capacity: 96.5751505 + +- temperature: 592.0000000 + free_energy: -32.3360719 + entropy: 157.6268113 + heat_capacity: 96.5961866 + +- temperature: 594.0000000 + free_energy: -32.6516515 + entropy: 157.9526349 + heat_capacity: 96.6170176 + +- temperature: 596.0000000 + free_energy: -32.9678817 + entropy: 158.2774330 + heat_capacity: 96.6376462 + +- temperature: 598.0000000 + free_energy: -33.2847605 + entropy: 158.6012118 + heat_capacity: 96.6580750 + +- temperature: 600.0000000 + free_energy: -33.6022859 + entropy: 158.9239774 + heat_capacity: 96.6783064 + +- temperature: 602.0000000 + free_energy: -33.9204558 + entropy: 159.2457358 + heat_capacity: 96.6983430 + +- temperature: 604.0000000 + free_energy: -34.2392682 + entropy: 159.5664933 + heat_capacity: 96.7181873 + +- temperature: 606.0000000 + free_energy: -34.5587211 + entropy: 159.8862556 + heat_capacity: 96.7378417 + +- temperature: 608.0000000 + free_energy: -34.8788125 + entropy: 160.2050288 + heat_capacity: 96.7573086 + +- temperature: 610.0000000 + free_energy: -35.1995406 + entropy: 160.5228188 + heat_capacity: 96.7765904 + +- temperature: 612.0000000 + free_energy: -35.5209032 + entropy: 160.8396314 + heat_capacity: 96.7956894 + +- temperature: 614.0000000 + free_energy: -35.8428984 + entropy: 161.1554723 + heat_capacity: 96.8146078 + +- temperature: 616.0000000 + free_energy: -36.1655244 + entropy: 161.4703473 + heat_capacity: 96.8333479 + +- temperature: 618.0000000 + free_energy: -36.4887792 + entropy: 161.7842622 + heat_capacity: 96.8519120 + +- temperature: 620.0000000 + free_energy: -36.8126608 + entropy: 162.0972224 + heat_capacity: 96.8703022 + +- temperature: 622.0000000 + free_energy: -37.1371674 + entropy: 162.4092337 + heat_capacity: 96.8885207 + +- temperature: 624.0000000 + free_energy: -37.4622971 + entropy: 162.7203016 + heat_capacity: 96.9065695 + +- temperature: 626.0000000 + free_energy: -37.7880480 + entropy: 163.0304315 + heat_capacity: 96.9244508 + +- temperature: 628.0000000 + free_energy: -38.1144182 + entropy: 163.3396289 + heat_capacity: 96.9421666 + +- temperature: 630.0000000 + free_energy: -38.4414059 + entropy: 163.6478993 + heat_capacity: 96.9597189 + +- temperature: 632.0000000 + free_energy: -38.7690092 + entropy: 163.9552480 + heat_capacity: 96.9771098 + +- temperature: 634.0000000 + free_energy: -39.0972263 + entropy: 164.2616803 + heat_capacity: 96.9943411 + +- temperature: 636.0000000 + free_energy: -39.4260553 + entropy: 164.5672014 + heat_capacity: 97.0114148 + +- temperature: 638.0000000 + free_energy: -39.7554945 + entropy: 164.8718167 + heat_capacity: 97.0283329 + +- temperature: 640.0000000 + free_energy: -40.0855420 + entropy: 165.1755312 + heat_capacity: 97.0450971 + +- temperature: 642.0000000 + free_energy: -40.4161960 + entropy: 165.4783502 + heat_capacity: 97.0617094 + +- temperature: 644.0000000 + free_energy: -40.7474548 + entropy: 165.7802788 + heat_capacity: 97.0781715 + +- temperature: 646.0000000 + free_energy: -41.0793166 + entropy: 166.0813219 + heat_capacity: 97.0944852 + +- temperature: 648.0000000 + free_energy: -41.4117795 + entropy: 166.3814847 + heat_capacity: 97.1106523 + +- temperature: 650.0000000 + free_energy: -41.7448419 + entropy: 166.6807721 + heat_capacity: 97.1266746 + +- temperature: 652.0000000 + free_energy: -42.0785020 + entropy: 166.9791889 + heat_capacity: 97.1425538 + +- temperature: 654.0000000 + free_energy: -42.4127581 + entropy: 167.2767403 + heat_capacity: 97.1582914 + +- temperature: 656.0000000 + free_energy: -42.7476084 + entropy: 167.5734309 + heat_capacity: 97.1738893 + +- temperature: 658.0000000 + free_energy: -43.0830512 + entropy: 167.8692656 + heat_capacity: 97.1893490 + +- temperature: 660.0000000 + free_energy: -43.4190849 + entropy: 168.1642492 + heat_capacity: 97.2046722 + +- temperature: 662.0000000 + free_energy: -43.7557077 + entropy: 168.4583864 + heat_capacity: 97.2198604 + +- temperature: 664.0000000 + free_energy: -44.0929179 + entropy: 168.7516819 + heat_capacity: 97.2349153 + +- temperature: 666.0000000 + free_energy: -44.4307138 + entropy: 169.0441404 + heat_capacity: 97.2498383 + +- temperature: 668.0000000 + free_energy: -44.7690939 + entropy: 169.3357666 + heat_capacity: 97.2646310 + +- temperature: 670.0000000 + free_energy: -45.1080564 + entropy: 169.6265649 + heat_capacity: 97.2792949 + +- temperature: 672.0000000 + free_energy: -45.4475996 + entropy: 169.9165400 + heat_capacity: 97.2938315 + +- temperature: 674.0000000 + free_energy: -45.7877220 + entropy: 170.2056963 + heat_capacity: 97.3082422 + +- temperature: 676.0000000 + free_energy: -46.1284218 + entropy: 170.4940385 + heat_capacity: 97.3225285 + +- temperature: 678.0000000 + free_energy: -46.4696976 + entropy: 170.7815708 + heat_capacity: 97.3366917 + +- temperature: 680.0000000 + free_energy: -46.8115476 + entropy: 171.0682977 + heat_capacity: 97.3507334 + +- temperature: 682.0000000 + free_energy: -47.1539702 + entropy: 171.3542236 + heat_capacity: 97.3646548 + +- temperature: 684.0000000 + free_energy: -47.4969639 + entropy: 171.6393528 + heat_capacity: 97.3784574 + +- temperature: 686.0000000 + free_energy: -47.8405271 + entropy: 171.9236897 + heat_capacity: 97.3921424 + +- temperature: 688.0000000 + free_energy: -48.1846582 + entropy: 172.2072385 + heat_capacity: 97.4057112 + +- temperature: 690.0000000 + free_energy: -48.5293556 + entropy: 172.4900034 + heat_capacity: 97.4191651 + +- temperature: 692.0000000 + free_energy: -48.8746177 + entropy: 172.7719886 + heat_capacity: 97.4325054 + +- temperature: 694.0000000 + free_energy: -49.2204430 + entropy: 173.0531984 + heat_capacity: 97.4457333 + +- temperature: 696.0000000 + free_energy: -49.5668300 + entropy: 173.3336369 + heat_capacity: 97.4588502 + +- temperature: 698.0000000 + free_energy: -49.9137770 + entropy: 173.6133081 + heat_capacity: 97.4718571 + +- temperature: 700.0000000 + free_energy: -50.2612827 + entropy: 173.8922162 + heat_capacity: 97.4847555 + +- temperature: 702.0000000 + free_energy: -50.6093454 + entropy: 174.1703652 + heat_capacity: 97.4975463 + +- temperature: 704.0000000 + free_energy: -50.9579636 + entropy: 174.4477591 + heat_capacity: 97.5102309 + +- temperature: 706.0000000 + free_energy: -51.3071359 + entropy: 174.7244019 + heat_capacity: 97.5228104 + +- temperature: 708.0000000 + free_energy: -51.6568607 + entropy: 175.0002976 + heat_capacity: 97.5352859 + +- temperature: 710.0000000 + free_energy: -52.0071366 + entropy: 175.2754501 + heat_capacity: 97.5476586 + +- temperature: 712.0000000 + free_energy: -52.3579621 + entropy: 175.5498632 + heat_capacity: 97.5599297 + +- temperature: 714.0000000 + free_energy: -52.7093356 + entropy: 175.8235408 + heat_capacity: 97.5721001 + +- temperature: 716.0000000 + free_energy: -53.0612557 + entropy: 176.0964869 + heat_capacity: 97.5841710 + +- temperature: 718.0000000 + free_energy: -53.4137210 + entropy: 176.3687051 + heat_capacity: 97.5961435 + +- temperature: 720.0000000 + free_energy: -53.7667301 + entropy: 176.6401992 + heat_capacity: 97.6080186 + +- temperature: 722.0000000 + free_energy: -54.1202814 + entropy: 176.9109731 + heat_capacity: 97.6197974 + +- temperature: 724.0000000 + free_energy: -54.4743735 + entropy: 177.1810304 + heat_capacity: 97.6314810 + +- temperature: 726.0000000 + free_energy: -54.8290050 + entropy: 177.4503748 + heat_capacity: 97.6430702 + +- temperature: 728.0000000 + free_energy: -55.1841745 + entropy: 177.7190099 + heat_capacity: 97.6545662 + +- temperature: 730.0000000 + free_energy: -55.5398806 + entropy: 177.9869395 + heat_capacity: 97.6659699 + +- temperature: 732.0000000 + free_energy: -55.8961218 + entropy: 178.2541671 + heat_capacity: 97.6772823 + +- temperature: 734.0000000 + free_energy: -56.2528968 + entropy: 178.5206963 + heat_capacity: 97.6885044 + +- temperature: 736.0000000 + free_energy: -56.6102041 + entropy: 178.7865307 + heat_capacity: 97.6996372 + +- temperature: 738.0000000 + free_energy: -56.9680424 + entropy: 179.0516738 + heat_capacity: 97.7106815 + +- temperature: 740.0000000 + free_energy: -57.3264104 + entropy: 179.3161291 + heat_capacity: 97.7216383 + +- temperature: 742.0000000 + free_energy: -57.6853065 + entropy: 179.5799000 + heat_capacity: 97.7325085 + +- temperature: 744.0000000 + free_energy: -58.0447295 + entropy: 179.8429901 + heat_capacity: 97.7432930 + +- temperature: 746.0000000 + free_energy: -58.4046780 + entropy: 180.1054027 + heat_capacity: 97.7539928 + +- temperature: 748.0000000 + free_energy: -58.7651507 + entropy: 180.3671413 + heat_capacity: 97.7646086 + +- temperature: 750.0000000 + free_energy: -59.1261461 + entropy: 180.6282093 + heat_capacity: 97.7751414 + +- temperature: 752.0000000 + free_energy: -59.4876631 + entropy: 180.8886099 + heat_capacity: 97.7855921 + +- temperature: 754.0000000 + free_energy: -59.8497001 + entropy: 181.1483465 + heat_capacity: 97.7959614 + +- temperature: 756.0000000 + free_energy: -60.2122560 + entropy: 181.4074224 + heat_capacity: 97.8062502 + +- temperature: 758.0000000 + free_energy: -60.5753294 + entropy: 181.6658410 + heat_capacity: 97.8164593 + +- temperature: 760.0000000 + free_energy: -60.9389189 + entropy: 181.9236054 + heat_capacity: 97.8265896 + +- temperature: 762.0000000 + free_energy: -61.3030234 + entropy: 182.1807188 + heat_capacity: 97.8366419 + +- temperature: 764.0000000 + free_energy: -61.6676414 + entropy: 182.4371846 + heat_capacity: 97.8466169 + +- temperature: 766.0000000 + free_energy: -62.0327717 + entropy: 182.6930058 + heat_capacity: 97.8565155 + +- temperature: 768.0000000 + free_energy: -62.3984130 + entropy: 182.9481857 + heat_capacity: 97.8663383 + +- temperature: 770.0000000 + free_energy: -62.7645640 + entropy: 183.2027274 + heat_capacity: 97.8760863 + +- temperature: 772.0000000 + free_energy: -63.1312235 + entropy: 183.4566340 + heat_capacity: 97.8857601 + +- temperature: 774.0000000 + free_energy: -63.4983901 + entropy: 183.7099085 + heat_capacity: 97.8953604 + +- temperature: 776.0000000 + free_energy: -63.8660627 + entropy: 183.9625542 + heat_capacity: 97.9048881 + +- temperature: 778.0000000 + free_energy: -64.2342399 + entropy: 184.2145739 + heat_capacity: 97.9143439 + +- temperature: 780.0000000 + free_energy: -64.6029206 + entropy: 184.4659708 + heat_capacity: 97.9237284 + +- temperature: 782.0000000 + free_energy: -64.9721034 + entropy: 184.7167479 + heat_capacity: 97.9330423 + +- temperature: 784.0000000 + free_energy: -65.3417871 + entropy: 184.9669081 + heat_capacity: 97.9422865 + +- temperature: 786.0000000 + free_energy: -65.7119706 + entropy: 185.2164544 + heat_capacity: 97.9514615 + +- temperature: 788.0000000 + free_energy: -66.0826525 + entropy: 185.4653898 + heat_capacity: 97.9605681 + +- temperature: 790.0000000 + free_energy: -66.4538317 + entropy: 185.7137171 + heat_capacity: 97.9696069 + +- temperature: 792.0000000 + free_energy: -66.8255070 + entropy: 185.9614394 + heat_capacity: 97.9785786 + +- temperature: 794.0000000 + free_energy: -67.1976771 + entropy: 186.2085594 + heat_capacity: 97.9874839 + +- temperature: 796.0000000 + free_energy: -67.5703408 + entropy: 186.4550801 + heat_capacity: 97.9963234 + +- temperature: 798.0000000 + free_energy: -67.9434970 + entropy: 186.7010042 + heat_capacity: 98.0050977 + +- temperature: 800.0000000 + free_energy: -68.3171445 + entropy: 186.9463346 + heat_capacity: 98.0138075 + +- temperature: 802.0000000 + free_energy: -68.6912820 + entropy: 187.1910742 + heat_capacity: 98.0224534 + +- temperature: 804.0000000 + free_energy: -69.0659084 + entropy: 187.4352256 + heat_capacity: 98.0310361 + +- temperature: 806.0000000 + free_energy: -69.4410225 + entropy: 187.6787917 + heat_capacity: 98.0395561 + +- temperature: 808.0000000 + free_energy: -69.8166231 + entropy: 187.9217752 + heat_capacity: 98.0480141 + +- temperature: 810.0000000 + free_energy: -70.1927092 + entropy: 188.1641788 + heat_capacity: 98.0564106 + +- temperature: 812.0000000 + free_energy: -70.5692795 + entropy: 188.4060053 + heat_capacity: 98.0647463 + +- temperature: 814.0000000 + free_energy: -70.9463328 + entropy: 188.6472572 + heat_capacity: 98.0730217 + +- temperature: 816.0000000 + free_energy: -71.3238681 + entropy: 188.8879375 + heat_capacity: 98.0812374 + +- temperature: 818.0000000 + free_energy: -71.7018842 + entropy: 189.1280485 + heat_capacity: 98.0893940 + +- temperature: 820.0000000 + free_energy: -72.0803799 + entropy: 189.3675931 + heat_capacity: 98.0974920 + +- temperature: 822.0000000 + free_energy: -72.4593542 + entropy: 189.6065737 + heat_capacity: 98.1055320 + +- temperature: 824.0000000 + free_energy: -72.8388059 + entropy: 189.8449931 + heat_capacity: 98.1135146 + +- temperature: 826.0000000 + free_energy: -73.2187338 + entropy: 190.0828538 + heat_capacity: 98.1214402 + +- temperature: 828.0000000 + free_energy: -73.5991369 + entropy: 190.3201583 + heat_capacity: 98.1293095 + +- temperature: 830.0000000 + free_energy: -73.9800141 + entropy: 190.5569093 + heat_capacity: 98.1371229 + +- temperature: 832.0000000 + free_energy: -74.3613642 + entropy: 190.7931092 + heat_capacity: 98.1448810 + +- temperature: 834.0000000 + free_energy: -74.7431861 + entropy: 191.0287605 + heat_capacity: 98.1525843 + +- temperature: 836.0000000 + free_energy: -75.1254789 + entropy: 191.2638658 + heat_capacity: 98.1602334 + +- temperature: 838.0000000 + free_energy: -75.5082412 + entropy: 191.4984275 + heat_capacity: 98.1678286 + +- temperature: 840.0000000 + free_energy: -75.8914722 + entropy: 191.7324481 + heat_capacity: 98.1753706 + +- temperature: 842.0000000 + free_energy: -76.2751707 + entropy: 191.9659301 + heat_capacity: 98.1828598 + +- temperature: 844.0000000 + free_energy: -76.6593356 + entropy: 192.1988758 + heat_capacity: 98.1902966 + +- temperature: 846.0000000 + free_energy: -77.0439658 + entropy: 192.4312877 + heat_capacity: 98.1976817 + +- temperature: 848.0000000 + free_energy: -77.4290604 + entropy: 192.6631683 + heat_capacity: 98.2050155 + +- temperature: 850.0000000 + free_energy: -77.8146181 + entropy: 192.8945197 + heat_capacity: 98.2122984 + +- temperature: 852.0000000 + free_energy: -78.2006381 + entropy: 193.1253446 + heat_capacity: 98.2195308 + +- temperature: 854.0000000 + free_energy: -78.5871192 + entropy: 193.3556451 + heat_capacity: 98.2267134 + +- temperature: 856.0000000 + free_energy: -78.9740603 + entropy: 193.5854236 + heat_capacity: 98.2338465 + +- temperature: 858.0000000 + free_energy: -79.3614605 + entropy: 193.8146825 + heat_capacity: 98.2409306 + +- temperature: 860.0000000 + free_energy: -79.7493187 + entropy: 194.0434241 + heat_capacity: 98.2479660 + +- temperature: 862.0000000 + free_energy: -80.1376339 + entropy: 194.2716506 + heat_capacity: 98.2549534 + +- temperature: 864.0000000 + free_energy: -80.5264050 + entropy: 194.4993643 + heat_capacity: 98.2618930 + +- temperature: 866.0000000 + free_energy: -80.9156310 + entropy: 194.7265675 + heat_capacity: 98.2687854 + +- temperature: 868.0000000 + free_energy: -81.3053109 + entropy: 194.9532624 + heat_capacity: 98.2756310 + +- temperature: 870.0000000 + free_energy: -81.6954437 + entropy: 195.1794513 + heat_capacity: 98.2824301 + +- temperature: 872.0000000 + free_energy: -82.0860284 + entropy: 195.4051364 + heat_capacity: 98.2891832 + +- temperature: 874.0000000 + free_energy: -82.4770639 + entropy: 195.6303199 + heat_capacity: 98.2958907 + +- temperature: 876.0000000 + free_energy: -82.8685493 + entropy: 195.8550039 + heat_capacity: 98.3025531 + +- temperature: 878.0000000 + free_energy: -83.2604836 + entropy: 196.0791907 + heat_capacity: 98.3091707 + +- temperature: 880.0000000 + free_energy: -83.6528657 + entropy: 196.3028824 + heat_capacity: 98.3157439 + +- temperature: 882.0000000 + free_energy: -84.0456948 + entropy: 196.5260811 + heat_capacity: 98.3222731 + +- temperature: 884.0000000 + free_energy: -84.4389697 + entropy: 196.7487891 + heat_capacity: 98.3287587 + +- temperature: 886.0000000 + free_energy: -84.8326896 + entropy: 196.9710084 + heat_capacity: 98.3352011 + +- temperature: 888.0000000 + free_energy: -85.2268535 + entropy: 197.1927410 + heat_capacity: 98.3416007 + +- temperature: 890.0000000 + free_energy: -85.6214603 + entropy: 197.4139892 + heat_capacity: 98.3479578 + +- temperature: 892.0000000 + free_energy: -86.0165091 + entropy: 197.6347550 + heat_capacity: 98.3542728 + +- temperature: 894.0000000 + free_energy: -86.4119990 + entropy: 197.8550405 + heat_capacity: 98.3605462 + +- temperature: 896.0000000 + free_energy: -86.8079289 + entropy: 198.0748476 + heat_capacity: 98.3667782 + +- temperature: 898.0000000 + free_energy: -87.2042980 + entropy: 198.2941786 + heat_capacity: 98.3729692 + +- temperature: 900.0000000 + free_energy: -87.6011053 + entropy: 198.5130353 + heat_capacity: 98.3791196 + +- temperature: 902.0000000 + free_energy: -87.9983499 + entropy: 198.7314198 + heat_capacity: 98.3852297 + +- temperature: 904.0000000 + free_energy: -88.3960307 + entropy: 198.9493341 + heat_capacity: 98.3912999 + +- temperature: 906.0000000 + free_energy: -88.7941469 + entropy: 199.1667802 + heat_capacity: 98.3973305 + +- temperature: 908.0000000 + free_energy: -89.1926975 + entropy: 199.3837600 + heat_capacity: 98.4033219 + +- temperature: 910.0000000 + free_energy: -89.5916816 + entropy: 199.6002756 + heat_capacity: 98.4092744 + +- temperature: 912.0000000 + free_energy: -89.9910983 + entropy: 199.8163289 + heat_capacity: 98.4151883 + +- temperature: 914.0000000 + free_energy: -90.3909466 + entropy: 200.0319218 + heat_capacity: 98.4210640 + +- temperature: 916.0000000 + free_energy: -90.7912257 + entropy: 200.2470563 + heat_capacity: 98.4269018 + +- temperature: 918.0000000 + free_energy: -91.1919346 + entropy: 200.4617343 + heat_capacity: 98.4327020 + +- temperature: 920.0000000 + free_energy: -91.5930723 + entropy: 200.6759576 + heat_capacity: 98.4384649 + +- temperature: 922.0000000 + free_energy: -91.9946381 + entropy: 200.8897282 + heat_capacity: 98.4441910 + +- temperature: 924.0000000 + free_energy: -92.3966309 + entropy: 201.1030480 + heat_capacity: 98.4498803 + +- temperature: 926.0000000 + free_energy: -92.7990500 + entropy: 201.3159188 + heat_capacity: 98.4555334 + +- temperature: 928.0000000 + free_energy: -93.2018943 + entropy: 201.5283425 + heat_capacity: 98.4611505 + +- temperature: 930.0000000 + free_energy: -93.6051630 + entropy: 201.7403209 + heat_capacity: 98.4667318 + +- temperature: 932.0000000 + free_energy: -94.0088553 + entropy: 201.9518559 + heat_capacity: 98.4722778 + +- temperature: 934.0000000 + free_energy: -94.4129702 + entropy: 202.1629493 + heat_capacity: 98.4777887 + +- temperature: 936.0000000 + free_energy: -94.8175068 + entropy: 202.3736029 + heat_capacity: 98.4832647 + +- temperature: 938.0000000 + free_energy: -95.2224643 + entropy: 202.5838186 + heat_capacity: 98.4887062 + +- temperature: 940.0000000 + free_energy: -95.6278418 + entropy: 202.7935980 + heat_capacity: 98.4941135 + +- temperature: 942.0000000 + free_energy: -96.0336384 + entropy: 203.0029431 + heat_capacity: 98.4994869 + +- temperature: 944.0000000 + free_energy: -96.4398533 + entropy: 203.2118555 + heat_capacity: 98.5048265 + +- temperature: 946.0000000 + free_energy: -96.8464855 + entropy: 203.4203370 + heat_capacity: 98.5101328 + +- temperature: 948.0000000 + free_energy: -97.2535343 + entropy: 203.6283894 + heat_capacity: 98.5154060 + +- temperature: 950.0000000 + free_energy: -97.6609988 + entropy: 203.8360144 + heat_capacity: 98.5206464 + +- temperature: 952.0000000 + free_energy: -98.0688781 + entropy: 204.0432137 + heat_capacity: 98.5258542 + +- temperature: 954.0000000 + free_energy: -98.4771714 + entropy: 204.2499891 + heat_capacity: 98.5310297 + +- temperature: 956.0000000 + free_energy: -98.8858778 + entropy: 204.4563423 + heat_capacity: 98.5361732 + +- temperature: 958.0000000 + free_energy: -99.2949965 + entropy: 204.6622749 + heat_capacity: 98.5412849 + +- temperature: 960.0000000 + free_energy: -99.7045266 + entropy: 204.8677887 + heat_capacity: 98.5463651 + +- temperature: 962.0000000 + free_energy: -100.1144673 + entropy: 205.0728853 + heat_capacity: 98.5514141 + +- temperature: 964.0000000 + free_energy: -100.5248179 + entropy: 205.2775665 + heat_capacity: 98.5564320 + +- temperature: 966.0000000 + free_energy: -100.9355773 + entropy: 205.4818337 + heat_capacity: 98.5614193 + +- temperature: 968.0000000 + free_energy: -101.3467449 + entropy: 205.6856888 + heat_capacity: 98.5663760 + +- temperature: 970.0000000 + free_energy: -101.7583198 + entropy: 205.8891334 + heat_capacity: 98.5713025 + +- temperature: 972.0000000 + free_energy: -102.1703012 + entropy: 206.0921690 + heat_capacity: 98.5761990 + +- temperature: 974.0000000 + free_energy: -102.5826882 + entropy: 206.2947973 + heat_capacity: 98.5810657 + +- temperature: 976.0000000 + free_energy: -102.9954801 + entropy: 206.4970199 + heat_capacity: 98.5859030 + +- temperature: 978.0000000 + free_energy: -103.4086760 + entropy: 206.6988384 + heat_capacity: 98.5907109 + +- temperature: 980.0000000 + free_energy: -103.8222752 + entropy: 206.9002544 + heat_capacity: 98.5954898 + +- temperature: 982.0000000 + free_energy: -104.2362768 + entropy: 207.1012695 + heat_capacity: 98.6002399 + +- temperature: 984.0000000 + free_energy: -104.6506800 + entropy: 207.3018852 + heat_capacity: 98.6049614 + +- temperature: 986.0000000 + free_energy: -105.0654841 + entropy: 207.5021032 + heat_capacity: 98.6096546 + +- temperature: 988.0000000 + free_energy: -105.4806881 + entropy: 207.7019249 + heat_capacity: 98.6143196 + +- temperature: 990.0000000 + free_energy: -105.8962915 + entropy: 207.9013520 + heat_capacity: 98.6189568 + +- temperature: 992.0000000 + free_energy: -106.3122933 + entropy: 208.1003859 + heat_capacity: 98.6235662 + +- temperature: 994.0000000 + free_energy: -106.7286928 + entropy: 208.2990281 + heat_capacity: 98.6281482 + +- temperature: 996.0000000 + free_energy: -107.1454891 + entropy: 208.4972803 + heat_capacity: 98.6327029 + +- temperature: 998.0000000 + free_energy: -107.5626816 + entropy: 208.6951439 + heat_capacity: 98.6372307 + +- temperature: 1000.0000000 + free_energy: -107.9802695 + entropy: 208.8926204 + heat_capacity: 98.6417315 + +- temperature: 1002.0000000 + free_energy: -108.3982519 + entropy: 209.0897113 + heat_capacity: 98.6462058 + +- temperature: 1004.0000000 + free_energy: -108.8166281 + entropy: 209.2864181 + heat_capacity: 98.6506537 + +- temperature: 1006.0000000 + free_energy: -109.2353973 + entropy: 209.4827423 + heat_capacity: 98.6550754 + +- temperature: 1008.0000000 + free_energy: -109.6545588 + entropy: 209.6786853 + heat_capacity: 98.6594711 + +- temperature: 1010.0000000 + free_energy: -110.0741118 + entropy: 209.8742486 + heat_capacity: 98.6638411 + +- temperature: 1012.0000000 + free_energy: -110.4940555 + entropy: 210.0694337 + heat_capacity: 98.6681854 + +- temperature: 1014.0000000 + free_energy: -110.9143892 + entropy: 210.2642419 + heat_capacity: 98.6725044 + +- temperature: 1016.0000000 + free_energy: -111.3351122 + entropy: 210.4586748 + heat_capacity: 98.6767982 + +- temperature: 1018.0000000 + free_energy: -111.7562237 + entropy: 210.6527338 + heat_capacity: 98.6810669 + +- temperature: 1020.0000000 + free_energy: -112.1777229 + entropy: 210.8464202 + heat_capacity: 98.6853109 + +- temperature: 1022.0000000 + free_energy: -112.5996091 + entropy: 211.0397354 + heat_capacity: 98.6895303 + +- temperature: 1024.0000000 + free_energy: -113.0218816 + entropy: 211.2326810 + heat_capacity: 98.6937252 + +- temperature: 1026.0000000 + free_energy: -113.4445396 + entropy: 211.4252583 + heat_capacity: 98.6978960 + +- temperature: 1028.0000000 + free_energy: -113.8675824 + entropy: 211.6174686 + heat_capacity: 98.7020426 + +- temperature: 1030.0000000 + free_energy: -114.2910092 + entropy: 211.8093134 + heat_capacity: 98.7061655 + +- temperature: 1032.0000000 + free_energy: -114.7148194 + entropy: 212.0007940 + heat_capacity: 98.7102646 + +- temperature: 1034.0000000 + free_energy: -115.1390122 + entropy: 212.1919117 + heat_capacity: 98.7143402 + +- temperature: 1036.0000000 + free_energy: -115.5635868 + entropy: 212.3826681 + heat_capacity: 98.7183925 + +- temperature: 1038.0000000 + free_energy: -115.9885426 + entropy: 212.5730643 + heat_capacity: 98.7224217 + +- temperature: 1040.0000000 + free_energy: -116.4138788 + entropy: 212.7631017 + heat_capacity: 98.7264279 + +- temperature: 1042.0000000 + free_energy: -116.8395948 + entropy: 212.9527818 + heat_capacity: 98.7304113 + +- temperature: 1044.0000000 + free_energy: -117.2656897 + entropy: 213.1421057 + heat_capacity: 98.7343721 + +- temperature: 1046.0000000 + free_energy: -117.6921630 + entropy: 213.3310748 + heat_capacity: 98.7383104 + +- temperature: 1048.0000000 + free_energy: -118.1190138 + entropy: 213.5196905 + heat_capacity: 98.7422265 + +- temperature: 1050.0000000 + free_energy: -118.5462415 + entropy: 213.7079540 + heat_capacity: 98.7461204 + +- temperature: 1052.0000000 + free_energy: -118.9738454 + entropy: 213.8958666 + heat_capacity: 98.7499924 + +- temperature: 1054.0000000 + free_energy: -119.4018247 + entropy: 214.0834297 + heat_capacity: 98.7538426 + +- temperature: 1056.0000000 + free_energy: -119.8301789 + entropy: 214.2706444 + heat_capacity: 98.7576712 + +- temperature: 1058.0000000 + free_energy: -120.2589071 + entropy: 214.4575122 + heat_capacity: 98.7614783 + +- temperature: 1060.0000000 + free_energy: -120.6880087 + entropy: 214.6440342 + heat_capacity: 98.7652641 + +- temperature: 1062.0000000 + free_energy: -121.1174830 + entropy: 214.8302117 + heat_capacity: 98.7690288 + +- temperature: 1064.0000000 + free_energy: -121.5473293 + entropy: 215.0160460 + heat_capacity: 98.7727725 + +- temperature: 1066.0000000 + free_energy: -121.9775469 + entropy: 215.2015383 + heat_capacity: 98.7764953 + +- temperature: 1068.0000000 + free_energy: -122.4081352 + entropy: 215.3866899 + heat_capacity: 98.7801975 + +- temperature: 1070.0000000 + free_energy: -122.8390935 + entropy: 215.5715020 + heat_capacity: 98.7838791 + +- temperature: 1072.0000000 + free_energy: -123.2704210 + entropy: 215.7559759 + heat_capacity: 98.7875404 + +- temperature: 1074.0000000 + free_energy: -123.7021171 + entropy: 215.9401127 + heat_capacity: 98.7911814 + +- temperature: 1076.0000000 + free_energy: -124.1341812 + entropy: 216.1239136 + heat_capacity: 98.7948024 + +- temperature: 1078.0000000 + free_energy: -124.5666126 + entropy: 216.3073800 + heat_capacity: 98.7984035 + +- temperature: 1080.0000000 + free_energy: -124.9994105 + entropy: 216.4905129 + heat_capacity: 98.8019847 + +- temperature: 1082.0000000 + free_energy: -125.4325744 + entropy: 216.6733137 + heat_capacity: 98.8055463 + +- temperature: 1084.0000000 + free_energy: -125.8661036 + entropy: 216.8557834 + heat_capacity: 98.8090885 + +- temperature: 1086.0000000 + free_energy: -126.2999973 + entropy: 217.0379232 + heat_capacity: 98.8126112 + +- temperature: 1088.0000000 + free_energy: -126.7342550 + entropy: 217.2197344 + heat_capacity: 98.8161148 + +- temperature: 1090.0000000 + free_energy: -127.1688760 + entropy: 217.4012182 + heat_capacity: 98.8195993 + +- temperature: 1092.0000000 + free_energy: -127.6038597 + entropy: 217.5823756 + heat_capacity: 98.8230648 + +- temperature: 1094.0000000 + free_energy: -128.0392053 + entropy: 217.7632078 + heat_capacity: 98.8265115 + +- temperature: 1096.0000000 + free_energy: -128.4749123 + entropy: 217.9437160 + heat_capacity: 98.8299396 + +- temperature: 1098.0000000 + free_energy: -128.9109800 + entropy: 218.1239014 + heat_capacity: 98.8333491 + +- temperature: 1100.0000000 + free_energy: -129.3474077 + entropy: 218.3037650 + heat_capacity: 98.8367403 + +- temperature: 1102.0000000 + free_energy: -129.7841948 + entropy: 218.4833081 + heat_capacity: 98.8401132 + +- temperature: 1104.0000000 + free_energy: -130.2213407 + entropy: 218.6625317 + heat_capacity: 98.8434679 + +- temperature: 1106.0000000 + free_energy: -130.6588447 + entropy: 218.8414370 + heat_capacity: 98.8468046 + +- temperature: 1108.0000000 + free_energy: -131.0967062 + entropy: 219.0200250 + heat_capacity: 98.8501235 + +- temperature: 1110.0000000 + free_energy: -131.5349246 + entropy: 219.1982970 + heat_capacity: 98.8534246 + +- temperature: 1112.0000000 + free_energy: -131.9734992 + entropy: 219.3762540 + heat_capacity: 98.8567081 + +- temperature: 1114.0000000 + free_energy: -132.4124294 + entropy: 219.5538970 + heat_capacity: 98.8599741 + +- temperature: 1116.0000000 + free_energy: -132.8517146 + entropy: 219.7312273 + heat_capacity: 98.8632227 + +- temperature: 1118.0000000 + free_energy: -133.2913541 + entropy: 219.9082459 + heat_capacity: 98.8664540 + +- temperature: 1120.0000000 + free_energy: -133.7313474 + entropy: 220.0849538 + heat_capacity: 98.8696682 + +- temperature: 1122.0000000 + free_energy: -134.1716937 + entropy: 220.2613522 + heat_capacity: 98.8728654 + +- temperature: 1124.0000000 + free_energy: -134.6123926 + entropy: 220.4374421 + heat_capacity: 98.8760458 + +- temperature: 1126.0000000 + free_energy: -135.0534433 + entropy: 220.6132246 + heat_capacity: 98.8792093 + +- temperature: 1128.0000000 + free_energy: -135.4948453 + entropy: 220.7887007 + heat_capacity: 98.8823562 + +- temperature: 1130.0000000 + free_energy: -135.9365979 + entropy: 220.9638716 + heat_capacity: 98.8854865 + +- temperature: 1132.0000000 + free_energy: -136.3787006 + entropy: 221.1387382 + heat_capacity: 98.8886005 + +- temperature: 1134.0000000 + free_energy: -136.8211527 + entropy: 221.3133016 + heat_capacity: 98.8916981 + +- temperature: 1136.0000000 + free_energy: -137.2639536 + entropy: 221.4875629 + heat_capacity: 98.8947795 + +- temperature: 1138.0000000 + free_energy: -137.7071027 + entropy: 221.6615230 + heat_capacity: 98.8978448 + +- temperature: 1140.0000000 + free_energy: -138.1505995 + entropy: 221.8351831 + heat_capacity: 98.9008942 + +- temperature: 1142.0000000 + free_energy: -138.5944432 + entropy: 222.0085440 + heat_capacity: 98.9039277 + +- temperature: 1144.0000000 + free_energy: -139.0386334 + entropy: 222.1816070 + heat_capacity: 98.9069454 + +- temperature: 1146.0000000 + free_energy: -139.4831695 + entropy: 222.3543729 + heat_capacity: 98.9099476 + +- temperature: 1148.0000000 + free_energy: -139.9280507 + entropy: 222.5268427 + heat_capacity: 98.9129341 + +- temperature: 1150.0000000 + free_energy: -140.3732766 + entropy: 222.6990176 + heat_capacity: 98.9159053 + +- temperature: 1152.0000000 + free_energy: -140.8188466 + entropy: 222.8708984 + heat_capacity: 98.9188611 + +- temperature: 1154.0000000 + free_energy: -141.2647600 + entropy: 223.0424862 + heat_capacity: 98.9218017 + +- temperature: 1156.0000000 + free_energy: -141.7110164 + entropy: 223.2137819 + heat_capacity: 98.9247272 + +- temperature: 1158.0000000 + free_energy: -142.1576150 + entropy: 223.3847866 + heat_capacity: 98.9276377 + +- temperature: 1160.0000000 + free_energy: -142.6045553 + entropy: 223.5555012 + heat_capacity: 98.9305332 + +- temperature: 1162.0000000 + free_energy: -143.0518368 + entropy: 223.7259267 + heat_capacity: 98.9334140 + +- temperature: 1164.0000000 + free_energy: -143.4994588 + entropy: 223.8960640 + heat_capacity: 98.9362801 + +- temperature: 1166.0000000 + free_energy: -143.9474209 + entropy: 224.0659142 + heat_capacity: 98.9391315 + +- temperature: 1168.0000000 + free_energy: -144.3957223 + entropy: 224.2354782 + heat_capacity: 98.9419684 + +- temperature: 1170.0000000 + free_energy: -144.8443626 + entropy: 224.4047569 + heat_capacity: 98.9447910 + +- temperature: 1172.0000000 + free_energy: -145.2933411 + entropy: 224.5737513 + heat_capacity: 98.9475992 + +- temperature: 1174.0000000 + free_energy: -145.7426574 + entropy: 224.7424623 + heat_capacity: 98.9503932 + +- temperature: 1176.0000000 + free_energy: -146.1923108 + entropy: 224.9108909 + heat_capacity: 98.9531731 + +- temperature: 1178.0000000 + free_energy: -146.6423008 + entropy: 225.0790380 + heat_capacity: 98.9559389 + +- temperature: 1180.0000000 + free_energy: -147.0926268 + entropy: 225.2469046 + heat_capacity: 98.9586909 + +- temperature: 1182.0000000 + free_energy: -147.5432882 + entropy: 225.4144915 + heat_capacity: 98.9614289 + +- temperature: 1184.0000000 + free_energy: -147.9942845 + entropy: 225.5817998 + heat_capacity: 98.9641533 + +- temperature: 1186.0000000 + free_energy: -148.4456152 + entropy: 225.7488302 + heat_capacity: 98.9668640 + +- temperature: 1188.0000000 + free_energy: -148.8972797 + entropy: 225.9155838 + heat_capacity: 98.9695611 + +- temperature: 1190.0000000 + free_energy: -149.3492774 + entropy: 226.0820614 + heat_capacity: 98.9722447 + +- temperature: 1192.0000000 + free_energy: -149.8016077 + entropy: 226.2482639 + heat_capacity: 98.9749150 + +- temperature: 1194.0000000 + free_energy: -150.2542702 + entropy: 226.4141922 + heat_capacity: 98.9775720 + +- temperature: 1196.0000000 + free_energy: -150.7072643 + entropy: 226.5798473 + heat_capacity: 98.9802157 + +- temperature: 1198.0000000 + free_energy: -151.1605894 + entropy: 226.7452300 + heat_capacity: 98.9828464 + +- temperature: 1200.0000000 + free_energy: -151.6142451 + entropy: 226.9103413 + heat_capacity: 98.9854640 + +- temperature: 1202.0000000 + free_energy: -152.0682306 + entropy: 227.0751819 + heat_capacity: 98.9880686 + +- temperature: 1204.0000000 + free_energy: -152.5225456 + entropy: 227.2397528 + heat_capacity: 98.9906604 + +- temperature: 1206.0000000 + free_energy: -152.9771895 + entropy: 227.4040548 + heat_capacity: 98.9932394 + +- temperature: 1208.0000000 + free_energy: -153.4321616 + entropy: 227.5680889 + heat_capacity: 98.9958058 + +- temperature: 1210.0000000 + free_energy: -153.8874616 + entropy: 227.7318558 + heat_capacity: 98.9983595 + +- temperature: 1212.0000000 + free_energy: -154.3430889 + entropy: 227.8953564 + heat_capacity: 99.0009007 + +- temperature: 1214.0000000 + free_energy: -154.7990429 + entropy: 228.0585917 + heat_capacity: 99.0034294 + +- temperature: 1216.0000000 + free_energy: -155.2553231 + entropy: 228.2215624 + heat_capacity: 99.0059458 + +- temperature: 1218.0000000 + free_energy: -155.7119290 + entropy: 228.3842694 + heat_capacity: 99.0084498 + +- temperature: 1220.0000000 + free_energy: -156.1688600 + entropy: 228.5467136 + heat_capacity: 99.0109417 + +- temperature: 1222.0000000 + free_energy: -156.6261156 + entropy: 228.7088958 + heat_capacity: 99.0134215 + +- temperature: 1224.0000000 + free_energy: -157.0836954 + entropy: 228.8708167 + heat_capacity: 99.0158891 + +- temperature: 1226.0000000 + free_energy: -157.5415987 + entropy: 229.0324774 + heat_capacity: 99.0183449 + +- temperature: 1228.0000000 + free_energy: -157.9998251 + entropy: 229.1938785 + heat_capacity: 99.0207887 + +- temperature: 1230.0000000 + free_energy: -158.4583741 + entropy: 229.3550209 + heat_capacity: 99.0232207 + +- temperature: 1232.0000000 + free_energy: -158.9172450 + entropy: 229.5159055 + heat_capacity: 99.0256410 + +- temperature: 1234.0000000 + free_energy: -159.3764375 + entropy: 229.6765330 + heat_capacity: 99.0280496 + +- temperature: 1236.0000000 + free_energy: -159.8359510 + entropy: 229.8369043 + heat_capacity: 99.0304466 + +- temperature: 1238.0000000 + free_energy: -160.2957850 + entropy: 229.9970202 + heat_capacity: 99.0328321 + +- temperature: 1240.0000000 + free_energy: -160.7559389 + entropy: 230.1568814 + heat_capacity: 99.0352061 + +- temperature: 1242.0000000 + free_energy: -161.2164123 + entropy: 230.3164889 + heat_capacity: 99.0375688 + +- temperature: 1244.0000000 + free_energy: -161.6772047 + entropy: 230.4758433 + heat_capacity: 99.0399202 + +- temperature: 1246.0000000 + free_energy: -162.1383155 + entropy: 230.6349455 + heat_capacity: 99.0422603 + +- temperature: 1248.0000000 + free_energy: -162.5997443 + entropy: 230.7937962 + heat_capacity: 99.0445893 + +- temperature: 1250.0000000 + free_energy: -163.0614906 + entropy: 230.9523963 + heat_capacity: 99.0469072 + +- temperature: 1252.0000000 + free_energy: -163.5235537 + entropy: 231.1107466 + heat_capacity: 99.0492141 + +- temperature: 1254.0000000 + free_energy: -163.9859334 + entropy: 231.2688477 + heat_capacity: 99.0515101 + +- temperature: 1256.0000000 + free_energy: -164.4486290 + entropy: 231.4267006 + heat_capacity: 99.0537952 + +- temperature: 1258.0000000 + free_energy: -164.9116400 + entropy: 231.5843059 + heat_capacity: 99.0560694 + +- temperature: 1260.0000000 + free_energy: -165.3749660 + entropy: 231.7416645 + heat_capacity: 99.0583330 + +- temperature: 1262.0000000 + free_energy: -165.8386065 + entropy: 231.8987771 + heat_capacity: 99.0605858 + +- temperature: 1264.0000000 + free_energy: -166.3025610 + entropy: 232.0556444 + heat_capacity: 99.0628281 + +- temperature: 1266.0000000 + free_energy: -166.7668289 + entropy: 232.2122673 + heat_capacity: 99.0650598 + +- temperature: 1268.0000000 + free_energy: -167.2314099 + entropy: 232.3686465 + heat_capacity: 99.0672810 + +- temperature: 1270.0000000 + free_energy: -167.6963033 + entropy: 232.5247826 + heat_capacity: 99.0694918 + +- temperature: 1272.0000000 + free_energy: -168.1615088 + entropy: 232.6806766 + heat_capacity: 99.0716923 + +- temperature: 1274.0000000 + free_energy: -168.6270259 + entropy: 232.8363291 + heat_capacity: 99.0738825 + +- temperature: 1276.0000000 + free_energy: -169.0928540 + entropy: 232.9917409 + heat_capacity: 99.0760625 + +- temperature: 1278.0000000 + free_energy: -169.5589927 + entropy: 233.1469126 + heat_capacity: 99.0782323 + +- temperature: 1280.0000000 + free_energy: -170.0254415 + entropy: 233.3018451 + heat_capacity: 99.0803921 + +- temperature: 1282.0000000 + free_energy: -170.4921999 + entropy: 233.4565391 + heat_capacity: 99.0825418 + +- temperature: 1284.0000000 + free_energy: -170.9592675 + entropy: 233.6109952 + heat_capacity: 99.0846815 + +- temperature: 1286.0000000 + free_energy: -171.4266437 + entropy: 233.7652143 + heat_capacity: 99.0868114 + +- temperature: 1288.0000000 + free_energy: -171.8943282 + entropy: 233.9191971 + heat_capacity: 99.0889314 + +- temperature: 1290.0000000 + free_energy: -172.3623204 + entropy: 234.0729442 + heat_capacity: 99.0910416 + +- temperature: 1292.0000000 + free_energy: -172.8306198 + entropy: 234.2264564 + heat_capacity: 99.0931421 + +- temperature: 1294.0000000 + free_energy: -173.2992260 + entropy: 234.3797343 + heat_capacity: 99.0952329 + +- temperature: 1296.0000000 + free_energy: -173.7681386 + entropy: 234.5327788 + heat_capacity: 99.0973142 + +- temperature: 1298.0000000 + free_energy: -174.2373570 + entropy: 234.6855905 + heat_capacity: 99.0993859 + +- temperature: 1300.0000000 + free_energy: -174.7068808 + entropy: 234.8381701 + heat_capacity: 99.1014481 + +- temperature: 1302.0000000 + free_energy: -175.1767095 + entropy: 234.9905182 + heat_capacity: 99.1035008 + +- temperature: 1304.0000000 + free_energy: -175.6468427 + entropy: 235.1426357 + heat_capacity: 99.1055442 + +- temperature: 1306.0000000 + free_energy: -176.1172799 + entropy: 235.2945232 + heat_capacity: 99.1075783 + +- temperature: 1308.0000000 + free_energy: -176.5880207 + entropy: 235.4461814 + heat_capacity: 99.1096031 + +- temperature: 1310.0000000 + free_energy: -177.0590645 + entropy: 235.5976109 + heat_capacity: 99.1116188 + +- temperature: 1312.0000000 + free_energy: -177.5304109 + entropy: 235.7488125 + heat_capacity: 99.1136252 + +- temperature: 1314.0000000 + free_energy: -178.0020596 + entropy: 235.8997868 + heat_capacity: 99.1156226 + +- temperature: 1316.0000000 + free_energy: -178.4740099 + entropy: 236.0505346 + heat_capacity: 99.1176110 + +- temperature: 1318.0000000 + free_energy: -178.9462616 + entropy: 236.2010564 + heat_capacity: 99.1195903 + +- temperature: 1320.0000000 + free_energy: -179.4188140 + entropy: 236.3513530 + heat_capacity: 99.1215608 + +- temperature: 1322.0000000 + free_energy: -179.8916668 + entropy: 236.5014250 + heat_capacity: 99.1235223 + +- temperature: 1324.0000000 + free_energy: -180.3648196 + entropy: 236.6512731 + heat_capacity: 99.1254750 + +- temperature: 1326.0000000 + free_energy: -180.8382718 + entropy: 236.8008979 + heat_capacity: 99.1274190 + +- temperature: 1328.0000000 + free_energy: -181.3120230 + entropy: 236.9503002 + heat_capacity: 99.1293543 + +- temperature: 1330.0000000 + free_energy: -181.7860728 + entropy: 237.0994805 + heat_capacity: 99.1312809 + +- temperature: 1332.0000000 + free_energy: -182.2604208 + entropy: 237.2484396 + heat_capacity: 99.1331988 + +- temperature: 1334.0000000 + free_energy: -182.7350664 + entropy: 237.3971780 + heat_capacity: 99.1351082 + +- temperature: 1336.0000000 + free_energy: -183.2100094 + entropy: 237.5456965 + heat_capacity: 99.1370091 + +- temperature: 1338.0000000 + free_energy: -183.6852491 + entropy: 237.6939956 + heat_capacity: 99.1389016 + +- temperature: 1340.0000000 + free_energy: -184.1607852 + entropy: 237.8420761 + heat_capacity: 99.1407856 + +- temperature: 1342.0000000 + free_energy: -184.6366172 + entropy: 237.9899385 + heat_capacity: 99.1426612 + +- temperature: 1344.0000000 + free_energy: -185.1127448 + entropy: 238.1375835 + heat_capacity: 99.1445286 + +- temperature: 1346.0000000 + free_energy: -185.5891674 + entropy: 238.2850117 + heat_capacity: 99.1463877 + +- temperature: 1348.0000000 + free_energy: -186.0658847 + entropy: 238.4322238 + heat_capacity: 99.1482386 + +- temperature: 1350.0000000 + free_energy: -186.5428962 + entropy: 238.5792203 + heat_capacity: 99.1500813 + +- temperature: 1352.0000000 + free_energy: -187.0202014 + entropy: 238.7260020 + heat_capacity: 99.1519159 + +- temperature: 1354.0000000 + free_energy: -187.4978000 + entropy: 238.8725694 + heat_capacity: 99.1537424 + +- temperature: 1356.0000000 + free_energy: -187.9756916 + entropy: 239.0189232 + heat_capacity: 99.1555609 + +- temperature: 1358.0000000 + free_energy: -188.4538756 + entropy: 239.1650639 + heat_capacity: 99.1573714 + +- temperature: 1360.0000000 + free_energy: -188.9323517 + entropy: 239.3109922 + heat_capacity: 99.1591740 + +- temperature: 1362.0000000 + free_energy: -189.4111194 + entropy: 239.4567087 + heat_capacity: 99.1609687 + +- temperature: 1364.0000000 + free_energy: -189.8901784 + entropy: 239.6022141 + heat_capacity: 99.1627555 + +- temperature: 1366.0000000 + free_energy: -190.3695281 + entropy: 239.7475088 + heat_capacity: 99.1645346 + +- temperature: 1368.0000000 + free_energy: -190.8491683 + entropy: 239.8925936 + heat_capacity: 99.1663059 + +- temperature: 1370.0000000 + free_energy: -191.3290984 + entropy: 240.0374690 + heat_capacity: 99.1680695 + +- temperature: 1372.0000000 + free_energy: -191.8093180 + entropy: 240.1821356 + heat_capacity: 99.1698255 + +- temperature: 1374.0000000 + free_energy: -192.2898268 + entropy: 240.3265940 + heat_capacity: 99.1715738 + +- temperature: 1376.0000000 + free_energy: -192.7706242 + entropy: 240.4708449 + heat_capacity: 99.1733146 + +- temperature: 1378.0000000 + free_energy: -193.2517100 + entropy: 240.6148887 + heat_capacity: 99.1750479 + +- temperature: 1380.0000000 + free_energy: -193.7330837 + entropy: 240.7587262 + heat_capacity: 99.1767736 + +- temperature: 1382.0000000 + free_energy: -194.2147448 + entropy: 240.9023578 + heat_capacity: 99.1784920 + +- temperature: 1384.0000000 + free_energy: -194.6966930 + entropy: 241.0457843 + heat_capacity: 99.1802029 + +- temperature: 1386.0000000 + free_energy: -195.1789278 + entropy: 241.1890060 + heat_capacity: 99.1819065 + +- temperature: 1388.0000000 + free_energy: -195.6614488 + entropy: 241.3320237 + heat_capacity: 99.1836027 + +- temperature: 1390.0000000 + free_energy: -196.1442557 + entropy: 241.4748379 + heat_capacity: 99.1852917 + +- temperature: 1392.0000000 + free_energy: -196.6273481 + entropy: 241.6174492 + heat_capacity: 99.1869735 + +- temperature: 1394.0000000 + free_energy: -197.1107254 + entropy: 241.7598582 + heat_capacity: 99.1886480 + +- temperature: 1396.0000000 + free_energy: -197.5943874 + entropy: 241.9020653 + heat_capacity: 99.1903155 + +- temperature: 1398.0000000 + free_energy: -198.0783335 + entropy: 242.0440713 + heat_capacity: 99.1919758 + +- temperature: 1400.0000000 + free_energy: -198.5625635 + entropy: 242.1858766 + heat_capacity: 99.1936290 + +- temperature: 1402.0000000 + free_energy: -199.0470769 + entropy: 242.3274818 + heat_capacity: 99.1952752 + +- temperature: 1404.0000000 + free_energy: -199.5318733 + entropy: 242.4688876 + heat_capacity: 99.1969145 + +- temperature: 1406.0000000 + free_energy: -200.0169523 + entropy: 242.6100943 + heat_capacity: 99.1985468 + +- temperature: 1408.0000000 + free_energy: -200.5023136 + entropy: 242.7511027 + heat_capacity: 99.2001721 + +- temperature: 1410.0000000 + free_energy: -200.9879566 + entropy: 242.8919132 + heat_capacity: 99.2017906 + +- temperature: 1412.0000000 + free_energy: -201.4738811 + entropy: 243.0325264 + heat_capacity: 99.2034023 + +- temperature: 1414.0000000 + free_energy: -201.9600866 + entropy: 243.1729428 + heat_capacity: 99.2050072 + +- temperature: 1416.0000000 + free_energy: -202.4465727 + entropy: 243.3131631 + heat_capacity: 99.2066053 + +- temperature: 1418.0000000 + free_energy: -202.9333391 + entropy: 243.4531876 + heat_capacity: 99.2081967 + +- temperature: 1420.0000000 + free_energy: -203.4203853 + entropy: 243.5930171 + heat_capacity: 99.2097814 + +- temperature: 1422.0000000 + free_energy: -203.9077110 + entropy: 243.7326520 + heat_capacity: 99.2113595 + +- temperature: 1424.0000000 + free_energy: -204.3953158 + entropy: 243.8720928 + heat_capacity: 99.2129310 + +- temperature: 1426.0000000 + free_energy: -204.8831993 + entropy: 244.0113402 + heat_capacity: 99.2144959 + +- temperature: 1428.0000000 + free_energy: -205.3713610 + entropy: 244.1503946 + heat_capacity: 99.2160543 + +- temperature: 1430.0000000 + free_energy: -205.8598007 + entropy: 244.2892565 + heat_capacity: 99.2176062 + +- temperature: 1432.0000000 + free_energy: -206.3485179 + entropy: 244.4279265 + heat_capacity: 99.2191516 + +- temperature: 1434.0000000 + free_energy: -206.8375123 + entropy: 244.5664051 + heat_capacity: 99.2206906 + +- temperature: 1436.0000000 + free_energy: -207.3267834 + entropy: 244.7046929 + heat_capacity: 99.2222232 + +- temperature: 1438.0000000 + free_energy: -207.8163310 + entropy: 244.8427903 + heat_capacity: 99.2237494 + +- temperature: 1440.0000000 + free_energy: -208.3061545 + entropy: 244.9806979 + heat_capacity: 99.2252694 + +- temperature: 1442.0000000 + free_energy: -208.7962536 + entropy: 245.1184162 + heat_capacity: 99.2267830 + +- temperature: 1444.0000000 + free_energy: -209.2866280 + entropy: 245.2559458 + heat_capacity: 99.2282904 + +- temperature: 1446.0000000 + free_energy: -209.7772773 + entropy: 245.3932870 + heat_capacity: 99.2297916 + +- temperature: 1448.0000000 + free_energy: -210.2682010 + entropy: 245.5304405 + heat_capacity: 99.2312866 + +- temperature: 1450.0000000 + free_energy: -210.7593989 + entropy: 245.6674068 + heat_capacity: 99.2327755 + +- temperature: 1452.0000000 + free_energy: -211.2508705 + entropy: 245.8041863 + heat_capacity: 99.2342582 + +- temperature: 1454.0000000 + free_energy: -211.7426155 + entropy: 245.9407795 + heat_capacity: 99.2357349 + +- temperature: 1456.0000000 + free_energy: -212.2346335 + entropy: 246.0771871 + heat_capacity: 99.2372055 + +- temperature: 1458.0000000 + free_energy: -212.7269242 + entropy: 246.2134094 + heat_capacity: 99.2386701 + +- temperature: 1460.0000000 + free_energy: -213.2194870 + entropy: 246.3494470 + heat_capacity: 99.2401287 + +- temperature: 1462.0000000 + free_energy: -213.7123218 + entropy: 246.4853003 + heat_capacity: 99.2415814 + +- temperature: 1464.0000000 + free_energy: -214.2054281 + entropy: 246.6209699 + heat_capacity: 99.2430282 + +- temperature: 1466.0000000 + free_energy: -214.6988056 + entropy: 246.7564563 + heat_capacity: 99.2444690 + +- temperature: 1468.0000000 + free_energy: -215.1924538 + entropy: 246.8917599 + heat_capacity: 99.2459041 + +- temperature: 1470.0000000 + free_energy: -215.6863725 + entropy: 247.0268813 + heat_capacity: 99.2473333 + +- temperature: 1472.0000000 + free_energy: -216.1805612 + entropy: 247.1618209 + heat_capacity: 99.2487567 + +- temperature: 1474.0000000 + free_energy: -216.6750197 + entropy: 247.2965791 + heat_capacity: 99.2501743 + +- temperature: 1476.0000000 + free_energy: -217.1697474 + entropy: 247.4311566 + heat_capacity: 99.2515863 + +- temperature: 1478.0000000 + free_energy: -217.6647442 + entropy: 247.5655538 + heat_capacity: 99.2529925 + +- temperature: 1480.0000000 + free_energy: -218.1600095 + entropy: 247.6997711 + heat_capacity: 99.2543930 + +- temperature: 1482.0000000 + free_energy: -218.6555431 + entropy: 247.8338091 + heat_capacity: 99.2557880 + +- temperature: 1484.0000000 + free_energy: -219.1513446 + entropy: 247.9676681 + heat_capacity: 99.2571773 + +- temperature: 1486.0000000 + free_energy: -219.6474137 + entropy: 248.1013488 + heat_capacity: 99.2585610 + +- temperature: 1488.0000000 + free_energy: -220.1437499 + entropy: 248.2348515 + heat_capacity: 99.2599392 + +- temperature: 1490.0000000 + free_energy: -220.6403530 + entropy: 248.3681767 + heat_capacity: 99.2613119 + +- temperature: 1492.0000000 + free_energy: -221.1372225 + entropy: 248.5013250 + heat_capacity: 99.2626791 + +- temperature: 1494.0000000 + free_energy: -221.6343582 + entropy: 248.6342967 + heat_capacity: 99.2640408 + +- temperature: 1496.0000000 + free_energy: -222.1317596 + entropy: 248.7670923 + heat_capacity: 99.2653972 + +- temperature: 1498.0000000 + free_energy: -222.6294264 + entropy: 248.8997123 + heat_capacity: 99.2667481 + +- temperature: 1500.0000000 + free_energy: -223.1273583 + entropy: 249.0321572 + heat_capacity: 99.2680936 + +- temperature: 1502.0000000 + free_energy: -223.6255549 + entropy: 249.1644274 + heat_capacity: 99.2694338 + +- temperature: 1504.0000000 + free_energy: -224.1240159 + entropy: 249.2965234 + heat_capacity: 99.2707687 + +- temperature: 1506.0000000 + free_energy: -224.6227409 + entropy: 249.4284456 + heat_capacity: 99.2720983 + +- temperature: 1508.0000000 + free_energy: -225.1217296 + entropy: 249.5601944 + heat_capacity: 99.2734226 + +- temperature: 1510.0000000 + free_energy: -225.6209816 + entropy: 249.6917704 + heat_capacity: 99.2747417 + +- temperature: 1512.0000000 + free_energy: -226.1204965 + entropy: 249.8231740 + heat_capacity: 99.2760556 + +- temperature: 1514.0000000 + free_energy: -226.6202741 + entropy: 249.9544057 + heat_capacity: 99.2773643 + +- temperature: 1516.0000000 + free_energy: -227.1203140 + entropy: 250.0854658 + heat_capacity: 99.2786679 + +- temperature: 1518.0000000 + free_energy: -227.6206159 + entropy: 250.2163548 + heat_capacity: 99.2799663 + +- temperature: 1520.0000000 + free_energy: -228.1211793 + entropy: 250.3470732 + heat_capacity: 99.2812597 + +- temperature: 1522.0000000 + free_energy: -228.6220041 + entropy: 250.4776214 + heat_capacity: 99.2825480 + +- temperature: 1524.0000000 + free_energy: -229.1230897 + entropy: 250.6079999 + heat_capacity: 99.2838312 + +- temperature: 1526.0000000 + free_energy: -229.6244360 + entropy: 250.7382090 + heat_capacity: 99.2851095 + +- temperature: 1528.0000000 + free_energy: -230.1260424 + entropy: 250.8682493 + heat_capacity: 99.2863827 + +- temperature: 1530.0000000 + free_energy: -230.6279088 + entropy: 250.9981212 + heat_capacity: 99.2876510 + +- temperature: 1532.0000000 + free_energy: -231.1300348 + entropy: 251.1278250 + heat_capacity: 99.2889143 + +- temperature: 1534.0000000 + free_energy: -231.6324200 + entropy: 251.2573613 + heat_capacity: 99.2901727 + +- temperature: 1536.0000000 + free_energy: -232.1350642 + entropy: 251.3867305 + heat_capacity: 99.2914262 + +- temperature: 1538.0000000 + free_energy: -232.6379668 + entropy: 251.5159329 + heat_capacity: 99.2926749 + +- temperature: 1540.0000000 + free_energy: -233.1411278 + entropy: 251.6449690 + heat_capacity: 99.2939188 + +- temperature: 1542.0000000 + free_energy: -233.6445466 + entropy: 251.7738393 + heat_capacity: 99.2951578 + +- temperature: 1544.0000000 + free_energy: -234.1482230 + entropy: 251.9025441 + heat_capacity: 99.2963920 + +- temperature: 1546.0000000 + free_energy: -234.6521567 + entropy: 252.0310840 + heat_capacity: 99.2976215 + +- temperature: 1548.0000000 + free_energy: -235.1563472 + entropy: 252.1594592 + heat_capacity: 99.2988462 + +- temperature: 1550.0000000 + free_energy: -235.6607944 + entropy: 252.2876703 + heat_capacity: 99.3000662 + +- temperature: 1552.0000000 + free_energy: -236.1654978 + entropy: 252.4157176 + heat_capacity: 99.3012815 + +- temperature: 1554.0000000 + free_energy: -236.6704572 + entropy: 252.5436016 + heat_capacity: 99.3024922 + +- temperature: 1556.0000000 + free_energy: -237.1756721 + entropy: 252.6713226 + heat_capacity: 99.3036982 + +- temperature: 1558.0000000 + free_energy: -237.6811423 + entropy: 252.7988811 + heat_capacity: 99.3048996 + +- temperature: 1560.0000000 + free_energy: -238.1868675 + entropy: 252.9262776 + heat_capacity: 99.3060964 + +- temperature: 1562.0000000 + free_energy: -238.6928473 + entropy: 253.0535123 + heat_capacity: 99.3072886 + +- temperature: 1564.0000000 + free_energy: -239.1990815 + entropy: 253.1805857 + heat_capacity: 99.3084763 + +- temperature: 1566.0000000 + free_energy: -239.7055696 + entropy: 253.3074983 + heat_capacity: 99.3096595 + +- temperature: 1568.0000000 + free_energy: -240.2123114 + entropy: 253.4342504 + heat_capacity: 99.3108381 + +- temperature: 1570.0000000 + free_energy: -240.7193065 + entropy: 253.5608424 + heat_capacity: 99.3120123 + +- temperature: 1572.0000000 + free_energy: -241.2265546 + entropy: 253.6872748 + heat_capacity: 99.3131820 + +- temperature: 1574.0000000 + free_energy: -241.7340555 + entropy: 253.8135478 + heat_capacity: 99.3143473 + +- temperature: 1576.0000000 + free_energy: -242.2418087 + entropy: 253.9396620 + heat_capacity: 99.3155082 + +- temperature: 1578.0000000 + free_energy: -242.7498140 + entropy: 254.0656178 + heat_capacity: 99.3166647 + +- temperature: 1580.0000000 + free_energy: -243.2580711 + entropy: 254.1914154 + heat_capacity: 99.3178168 + +- temperature: 1582.0000000 + free_energy: -243.7665796 + entropy: 254.3170554 + heat_capacity: 99.3189645 + +- temperature: 1584.0000000 + free_energy: -244.2753392 + entropy: 254.4425381 + heat_capacity: 99.3201080 + +- temperature: 1586.0000000 + free_energy: -244.7843496 + entropy: 254.5678639 + heat_capacity: 99.3212471 + +- temperature: 1588.0000000 + free_energy: -245.2936105 + entropy: 254.6930332 + heat_capacity: 99.3223820 + +- temperature: 1590.0000000 + free_energy: -245.8031216 + entropy: 254.8180464 + heat_capacity: 99.3235126 + +- temperature: 1592.0000000 + free_energy: -246.3128826 + entropy: 254.9429038 + heat_capacity: 99.3246389 + +- temperature: 1594.0000000 + free_energy: -246.8228932 + entropy: 255.0676059 + heat_capacity: 99.3257611 + +- temperature: 1596.0000000 + free_energy: -247.3331529 + entropy: 255.1921530 + heat_capacity: 99.3268790 + +- temperature: 1598.0000000 + free_energy: -247.8436617 + entropy: 255.3165456 + heat_capacity: 99.3279928 + +- temperature: 1600.0000000 + free_energy: -248.3544190 + entropy: 255.4407839 + heat_capacity: 99.3291024 + +- temperature: 1602.0000000 + free_energy: -248.8654247 + entropy: 255.5648684 + heat_capacity: 99.3302079 + +- temperature: 1604.0000000 + free_energy: -249.3766784 + entropy: 255.6887995 + heat_capacity: 99.3313093 + +- temperature: 1606.0000000 + free_energy: -249.8881798 + entropy: 255.8125776 + heat_capacity: 99.3324065 + +- temperature: 1608.0000000 + free_energy: -250.3999286 + entropy: 255.9362029 + heat_capacity: 99.3334998 + +- temperature: 1610.0000000 + free_energy: -250.9119245 + entropy: 256.0596759 + heat_capacity: 99.3345889 + +- temperature: 1612.0000000 + free_energy: -251.4241672 + entropy: 256.1829970 + heat_capacity: 99.3356740 + +- temperature: 1614.0000000 + free_energy: -251.9366564 + entropy: 256.3061666 + heat_capacity: 99.3367551 + +- temperature: 1616.0000000 + free_energy: -252.4493918 + entropy: 256.4291849 + heat_capacity: 99.3378322 + +- temperature: 1618.0000000 + free_energy: -252.9623730 + entropy: 256.5520524 + heat_capacity: 99.3389054 + +- temperature: 1620.0000000 + free_energy: -253.4755999 + entropy: 256.6747695 + heat_capacity: 99.3399746 + +- temperature: 1622.0000000 + free_energy: -253.9890720 + entropy: 256.7973364 + heat_capacity: 99.3410398 + +- temperature: 1624.0000000 + free_energy: -254.5027891 + entropy: 256.9197537 + heat_capacity: 99.3421011 + +- temperature: 1626.0000000 + free_energy: -255.0167509 + entropy: 257.0420215 + heat_capacity: 99.3431586 + +- temperature: 1628.0000000 + free_energy: -255.5309571 + entropy: 257.1641404 + heat_capacity: 99.3442121 + +- temperature: 1630.0000000 + free_energy: -256.0454074 + entropy: 257.2861106 + heat_capacity: 99.3452618 + +- temperature: 1632.0000000 + free_energy: -256.5601015 + entropy: 257.4079326 + heat_capacity: 99.3463077 + +- temperature: 1634.0000000 + free_energy: -257.0750390 + entropy: 257.5296066 + heat_capacity: 99.3473497 + +- temperature: 1636.0000000 + free_energy: -257.5902198 + entropy: 257.6511331 + heat_capacity: 99.3483880 + +- temperature: 1638.0000000 + free_energy: -258.1056435 + entropy: 257.7725123 + heat_capacity: 99.3494224 + +- temperature: 1640.0000000 + free_energy: -258.6213097 + entropy: 257.8937447 + heat_capacity: 99.3504531 + +- temperature: 1642.0000000 + free_energy: -259.1372183 + entropy: 258.0148306 + heat_capacity: 99.3514801 + +- temperature: 1644.0000000 + free_energy: -259.6533690 + entropy: 258.1357704 + heat_capacity: 99.3525033 + +- temperature: 1646.0000000 + free_energy: -260.1697613 + entropy: 258.2565643 + heat_capacity: 99.3535228 + +- temperature: 1648.0000000 + free_energy: -260.6863951 + entropy: 258.3772128 + heat_capacity: 99.3545386 + +- temperature: 1650.0000000 + free_energy: -261.2032701 + entropy: 258.4977162 + heat_capacity: 99.3555507 + +- temperature: 1652.0000000 + free_energy: -261.7203859 + entropy: 258.6180749 + heat_capacity: 99.3565592 + +- temperature: 1654.0000000 + free_energy: -262.2377423 + entropy: 258.7382891 + heat_capacity: 99.3575640 + +- temperature: 1656.0000000 + free_energy: -262.7553390 + entropy: 258.8583593 + heat_capacity: 99.3585652 + +- temperature: 1658.0000000 + free_energy: -263.2731756 + entropy: 258.9782858 + heat_capacity: 99.3595628 + +- temperature: 1660.0000000 + free_energy: -263.7912520 + entropy: 259.0980689 + heat_capacity: 99.3605569 + +- temperature: 1662.0000000 + free_energy: -264.3095678 + entropy: 259.2177089 + heat_capacity: 99.3615473 + +- temperature: 1664.0000000 + free_energy: -264.8281227 + entropy: 259.3372063 + heat_capacity: 99.3625342 + +- temperature: 1666.0000000 + free_energy: -265.3469165 + entropy: 259.4565613 + heat_capacity: 99.3635176 + +- temperature: 1668.0000000 + free_energy: -265.8659489 + entropy: 259.5757742 + heat_capacity: 99.3644974 + +- temperature: 1670.0000000 + free_energy: -266.3852195 + entropy: 259.6948455 + heat_capacity: 99.3654737 + +- temperature: 1672.0000000 + free_energy: -266.9047282 + entropy: 259.8137755 + heat_capacity: 99.3664466 + +- temperature: 1674.0000000 + free_energy: -267.4244745 + entropy: 259.9325644 + heat_capacity: 99.3674160 + +- temperature: 1676.0000000 + free_energy: -267.9444583 + entropy: 260.0512127 + heat_capacity: 99.3683819 + +- temperature: 1678.0000000 + free_energy: -268.4646793 + entropy: 260.1697206 + heat_capacity: 99.3693444 + +- temperature: 1680.0000000 + free_energy: -268.9851371 + entropy: 260.2880885 + heat_capacity: 99.3703034 + +- temperature: 1682.0000000 + free_energy: -269.5058316 + entropy: 260.4063166 + heat_capacity: 99.3712591 + +- temperature: 1684.0000000 + free_energy: -270.0267623 + entropy: 260.5244055 + heat_capacity: 99.3722114 + +- temperature: 1686.0000000 + free_energy: -270.5479291 + entropy: 260.6423553 + heat_capacity: 99.3731603 + +- temperature: 1688.0000000 + free_energy: -271.0693316 + entropy: 260.7601663 + heat_capacity: 99.3741058 + +- temperature: 1690.0000000 + free_energy: -271.5909697 + entropy: 260.8778390 + heat_capacity: 99.3750480 + +- temperature: 1692.0000000 + free_energy: -272.1128429 + entropy: 260.9953737 + heat_capacity: 99.3759869 + +- temperature: 1694.0000000 + free_energy: -272.6349511 + entropy: 261.1127706 + heat_capacity: 99.3769225 + +- temperature: 1696.0000000 + free_energy: -273.1572939 + entropy: 261.2300300 + heat_capacity: 99.3778547 + +- temperature: 1698.0000000 + free_energy: -273.6798711 + entropy: 261.3471524 + heat_capacity: 99.3787837 + +- temperature: 1700.0000000 + free_energy: -274.2026824 + entropy: 261.4641380 + heat_capacity: 99.3797094 + +- temperature: 1702.0000000 + free_energy: -274.7257276 + entropy: 261.5809871 + heat_capacity: 99.3806319 + +- temperature: 1704.0000000 + free_energy: -275.2490063 + entropy: 261.6977001 + heat_capacity: 99.3815512 + +- temperature: 1706.0000000 + free_energy: -275.7725183 + entropy: 261.8142772 + heat_capacity: 99.3824672 + +- temperature: 1708.0000000 + free_energy: -276.2962633 + entropy: 261.9307189 + heat_capacity: 99.3833800 + +- temperature: 1710.0000000 + free_energy: -276.8202410 + entropy: 262.0470253 + heat_capacity: 99.3842897 + +- temperature: 1712.0000000 + free_energy: -277.3444513 + entropy: 262.1631968 + heat_capacity: 99.3851961 + +- temperature: 1714.0000000 + free_energy: -277.8688937 + entropy: 262.2792338 + heat_capacity: 99.3860995 + +- temperature: 1716.0000000 + free_energy: -278.3935681 + entropy: 262.3951365 + heat_capacity: 99.3869996 + +- temperature: 1718.0000000 + free_energy: -278.9184742 + entropy: 262.5109052 + heat_capacity: 99.3878967 + +- temperature: 1720.0000000 + free_energy: -279.4436117 + entropy: 262.6265403 + heat_capacity: 99.3887906 + +- temperature: 1722.0000000 + free_energy: -279.9689803 + entropy: 262.7420421 + heat_capacity: 99.3896814 + +- temperature: 1724.0000000 + free_energy: -280.4945797 + entropy: 262.8574108 + heat_capacity: 99.3905691 + +- temperature: 1726.0000000 + free_energy: -281.0204098 + entropy: 262.9726467 + heat_capacity: 99.3914538 + +- temperature: 1728.0000000 + free_energy: -281.5464702 + entropy: 263.0877503 + heat_capacity: 99.3923354 + +- temperature: 1730.0000000 + free_energy: -282.0727607 + entropy: 263.2027217 + heat_capacity: 99.3932140 + +- temperature: 1732.0000000 + free_energy: -282.5992810 + entropy: 263.3175613 + heat_capacity: 99.3940895 + +- temperature: 1734.0000000 + free_energy: -283.1260309 + entropy: 263.4322693 + heat_capacity: 99.3949620 + +- temperature: 1736.0000000 + free_energy: -283.6530100 + entropy: 263.5468462 + heat_capacity: 99.3958315 + +- temperature: 1738.0000000 + free_energy: -284.1802182 + entropy: 263.6612921 + heat_capacity: 99.3966980 + +- temperature: 1740.0000000 + free_energy: -284.7076551 + entropy: 263.7756074 + heat_capacity: 99.3975616 + +- temperature: 1742.0000000 + free_energy: -285.2353205 + entropy: 263.8897923 + heat_capacity: 99.3984222 + +- temperature: 1744.0000000 + free_energy: -285.7632142 + entropy: 264.0038473 + heat_capacity: 99.3992798 + +- temperature: 1746.0000000 + free_energy: -286.2913358 + entropy: 264.1177724 + heat_capacity: 99.4001345 + +- temperature: 1748.0000000 + free_energy: -286.8196852 + entropy: 264.2315682 + heat_capacity: 99.4009863 + +- temperature: 1750.0000000 + free_energy: -287.3482620 + entropy: 264.3452347 + heat_capacity: 99.4018352 + +- temperature: 1752.0000000 + free_energy: -287.8770661 + entropy: 264.4587725 + heat_capacity: 99.4026812 + +- temperature: 1754.0000000 + free_energy: -288.4060970 + entropy: 264.5721816 + heat_capacity: 99.4035243 + +- temperature: 1756.0000000 + free_energy: -288.9353547 + entropy: 264.6854625 + heat_capacity: 99.4043645 + +- temperature: 1758.0000000 + free_energy: -289.4648388 + entropy: 264.7986153 + heat_capacity: 99.4052019 + +- temperature: 1760.0000000 + free_energy: -289.9945491 + entropy: 264.9116405 + heat_capacity: 99.4060365 + +- temperature: 1762.0000000 + free_energy: -290.5244853 + entropy: 265.0245382 + heat_capacity: 99.4068682 + +- temperature: 1764.0000000 + free_energy: -291.0546471 + entropy: 265.1373088 + heat_capacity: 99.4076971 + +- temperature: 1766.0000000 + free_energy: -291.5850344 + entropy: 265.2499526 + heat_capacity: 99.4085232 + +- temperature: 1768.0000000 + free_energy: -292.1156469 + entropy: 265.3624698 + heat_capacity: 99.4093465 + +- temperature: 1770.0000000 + free_energy: -292.6464842 + entropy: 265.4748607 + heat_capacity: 99.4101670 + +- temperature: 1772.0000000 + free_energy: -293.1775462 + entropy: 265.5871256 + heat_capacity: 99.4109847 + +- temperature: 1774.0000000 + free_energy: -293.7088326 + entropy: 265.6992648 + heat_capacity: 99.4117997 + +- temperature: 1776.0000000 + free_energy: -294.2403432 + entropy: 265.8112786 + heat_capacity: 99.4126120 + +- temperature: 1778.0000000 + free_energy: -294.7720777 + entropy: 265.9231672 + heat_capacity: 99.4134215 + +- temperature: 1780.0000000 + free_energy: -295.3040358 + entropy: 266.0349309 + heat_capacity: 99.4142283 + +- temperature: 1782.0000000 + free_energy: -295.8362173 + entropy: 266.1465701 + heat_capacity: 99.4150324 + +- temperature: 1784.0000000 + free_energy: -296.3686220 + entropy: 266.2580849 + heat_capacity: 99.4158339 + +- temperature: 1786.0000000 + free_energy: -296.9012496 + entropy: 266.3694756 + heat_capacity: 99.4166326 + +- temperature: 1788.0000000 + free_energy: -297.4340998 + entropy: 266.4807426 + heat_capacity: 99.4174287 + +- temperature: 1790.0000000 + free_energy: -297.9671725 + entropy: 266.5918861 + heat_capacity: 99.4182221 + +- temperature: 1792.0000000 + free_energy: -298.5004673 + entropy: 266.7029063 + heat_capacity: 99.4190128 + +- temperature: 1794.0000000 + free_energy: -299.0339840 + entropy: 266.8138036 + heat_capacity: 99.4198010 + +- temperature: 1796.0000000 + free_energy: -299.5677224 + entropy: 266.9245782 + heat_capacity: 99.4205865 + +- temperature: 1798.0000000 + free_energy: -300.1016822 + entropy: 267.0352304 + heat_capacity: 99.4213694 + +- temperature: 1800.0000000 + free_energy: -300.6358632 + entropy: 267.1457604 + heat_capacity: 99.4221497 + +- temperature: 1802.0000000 + free_energy: -301.1702652 + entropy: 267.2561686 + heat_capacity: 99.4229274 + +- temperature: 1804.0000000 + free_energy: -301.7048878 + entropy: 267.3664551 + heat_capacity: 99.4237025 + +- temperature: 1806.0000000 + free_energy: -302.2397309 + entropy: 267.4766203 + heat_capacity: 99.4244751 + +- temperature: 1808.0000000 + free_energy: -302.7747942 + entropy: 267.5866645 + heat_capacity: 99.4252451 + +- temperature: 1810.0000000 + free_energy: -303.3100775 + entropy: 267.6965878 + heat_capacity: 99.4260126 + +- temperature: 1812.0000000 + free_energy: -303.8455805 + entropy: 267.8063905 + heat_capacity: 99.4267775 + +- temperature: 1814.0000000 + free_energy: -304.3813030 + entropy: 267.9160730 + heat_capacity: 99.4275400 + +- temperature: 1816.0000000 + free_energy: -304.9172447 + entropy: 268.0256355 + heat_capacity: 99.4282999 + +- temperature: 1818.0000000 + free_energy: -305.4534055 + entropy: 268.1350782 + heat_capacity: 99.4290573 + +- temperature: 1820.0000000 + free_energy: -305.9897850 + entropy: 268.2444014 + heat_capacity: 99.4298122 + +- temperature: 1822.0000000 + free_energy: -306.5263830 + entropy: 268.3536053 + heat_capacity: 99.4305647 + +- temperature: 1824.0000000 + free_energy: -307.0631993 + entropy: 268.4626903 + heat_capacity: 99.4313147 + +- temperature: 1826.0000000 + free_energy: -307.6002337 + entropy: 268.5716565 + heat_capacity: 99.4320622 + +- temperature: 1828.0000000 + free_energy: -308.1374858 + entropy: 268.6805043 + heat_capacity: 99.4328073 + +- temperature: 1830.0000000 + free_energy: -308.6749556 + entropy: 268.7892339 + heat_capacity: 99.4335500 + +- temperature: 1832.0000000 + free_energy: -309.2126427 + entropy: 268.8978455 + heat_capacity: 99.4342902 + +- temperature: 1834.0000000 + free_energy: -309.7505469 + entropy: 269.0063394 + heat_capacity: 99.4350280 + +- temperature: 1836.0000000 + free_energy: -310.2886680 + entropy: 269.1147159 + heat_capacity: 99.4357635 + +- temperature: 1838.0000000 + free_energy: -310.8270057 + entropy: 269.2229751 + heat_capacity: 99.4364965 + +- temperature: 1840.0000000 + free_energy: -311.3655598 + entropy: 269.3311175 + heat_capacity: 99.4372272 + +- temperature: 1842.0000000 + free_energy: -311.9043301 + entropy: 269.4391431 + heat_capacity: 99.4379555 + +- temperature: 1844.0000000 + free_energy: -312.4433163 + entropy: 269.5470523 + heat_capacity: 99.4386814 + +- temperature: 1846.0000000 + free_energy: -312.9825182 + entropy: 269.6548453 + heat_capacity: 99.4394050 + +- temperature: 1848.0000000 + free_energy: -313.5219356 + entropy: 269.7625224 + heat_capacity: 99.4401262 + +- temperature: 1850.0000000 + free_energy: -314.0615682 + entropy: 269.8700838 + heat_capacity: 99.4408451 + +- temperature: 1852.0000000 + free_energy: -314.6014159 + entropy: 269.9775297 + heat_capacity: 99.4415617 + +- temperature: 1854.0000000 + free_energy: -315.1414783 + entropy: 270.0848604 + heat_capacity: 99.4422760 + +- temperature: 1856.0000000 + free_energy: -315.6817552 + entropy: 270.1920762 + heat_capacity: 99.4429879 + +- temperature: 1858.0000000 + free_energy: -316.2222465 + entropy: 270.2991773 + heat_capacity: 99.4436976 + +- temperature: 1860.0000000 + free_energy: -316.7629519 + entropy: 270.4061639 + heat_capacity: 99.4444050 + +- temperature: 1862.0000000 + free_energy: -317.3038711 + entropy: 270.5130363 + heat_capacity: 99.4451102 + +- temperature: 1864.0000000 + free_energy: -317.8450039 + entropy: 270.6197948 + heat_capacity: 99.4458130 + +- temperature: 1866.0000000 + free_energy: -318.3863502 + entropy: 270.7264394 + heat_capacity: 99.4465137 + +- temperature: 1868.0000000 + free_energy: -318.9279096 + entropy: 270.8329706 + heat_capacity: 99.4472120 + +- temperature: 1870.0000000 + free_energy: -319.4696820 + entropy: 270.9393886 + heat_capacity: 99.4479082 + +- temperature: 1872.0000000 + free_energy: -320.0116671 + entropy: 271.0456935 + heat_capacity: 99.4486021 + +- temperature: 1874.0000000 + free_energy: -320.5538647 + entropy: 271.1518857 + heat_capacity: 99.4492938 + +- temperature: 1876.0000000 + free_energy: -321.0962746 + entropy: 271.2579653 + heat_capacity: 99.4499833 + +- temperature: 1878.0000000 + free_energy: -321.6388965 + entropy: 271.3639326 + heat_capacity: 99.4506707 + +- temperature: 1880.0000000 + free_energy: -322.1817302 + entropy: 271.4697879 + heat_capacity: 99.4513558 + +- temperature: 1882.0000000 + free_energy: -322.7247755 + entropy: 271.5755313 + heat_capacity: 99.4520388 + +- temperature: 1884.0000000 + free_energy: -323.2680323 + entropy: 271.6811632 + heat_capacity: 99.4527195 + +- temperature: 1886.0000000 + free_energy: -323.8115001 + entropy: 271.7866837 + heat_capacity: 99.4533982 + +- temperature: 1888.0000000 + free_energy: -324.3551789 + entropy: 271.8920931 + heat_capacity: 99.4540747 + +- temperature: 1890.0000000 + free_energy: -324.8990684 + entropy: 271.9973915 + heat_capacity: 99.4547490 + +- temperature: 1892.0000000 + free_energy: -325.4431684 + entropy: 272.1025794 + heat_capacity: 99.4554212 + +- temperature: 1894.0000000 + free_energy: -325.9874787 + entropy: 272.2076568 + heat_capacity: 99.4560913 + +- temperature: 1896.0000000 + free_energy: -326.5319990 + entropy: 272.3126240 + heat_capacity: 99.4567593 + +- temperature: 1898.0000000 + free_energy: -327.0767291 + entropy: 272.4174812 + heat_capacity: 99.4574252 + +- temperature: 1900.0000000 + free_energy: -327.6216688 + entropy: 272.5222288 + heat_capacity: 99.4580889 + +- temperature: 1902.0000000 + free_energy: -328.1668179 + entropy: 272.6268668 + heat_capacity: 99.4587506 + +- temperature: 1904.0000000 + free_energy: -328.7121762 + entropy: 272.7313955 + heat_capacity: 99.4594103 + +- temperature: 1906.0000000 + free_energy: -329.2577434 + entropy: 272.8358152 + heat_capacity: 99.4600678 + +- temperature: 1908.0000000 + free_energy: -329.8035194 + entropy: 272.9401261 + heat_capacity: 99.4607233 + +- temperature: 1910.0000000 + free_energy: -330.3495039 + entropy: 273.0443283 + heat_capacity: 99.4613767 + +- temperature: 1912.0000000 + free_energy: -330.8956966 + entropy: 273.1484222 + heat_capacity: 99.4620281 + +- temperature: 1914.0000000 + free_energy: -331.4420975 + entropy: 273.2524079 + heat_capacity: 99.4626775 + +- temperature: 1916.0000000 + free_energy: -331.9887062 + entropy: 273.3562858 + heat_capacity: 99.4633248 + +- temperature: 1918.0000000 + free_energy: -332.5355226 + entropy: 273.4600559 + heat_capacity: 99.4639702 + +- temperature: 1920.0000000 + free_energy: -333.0825464 + entropy: 273.5637185 + heat_capacity: 99.4646135 + +- temperature: 1922.0000000 + free_energy: -333.6297774 + entropy: 273.6672739 + heat_capacity: 99.4652548 + +- temperature: 1924.0000000 + free_energy: -334.1772154 + entropy: 273.7707222 + heat_capacity: 99.4658941 + +- temperature: 1926.0000000 + free_energy: -334.7248602 + entropy: 273.8740638 + heat_capacity: 99.4665314 + +- temperature: 1928.0000000 + free_energy: -335.2727116 + entropy: 273.9772987 + heat_capacity: 99.4671668 + +- temperature: 1930.0000000 + free_energy: -335.8207693 + entropy: 274.0804273 + heat_capacity: 99.4678002 + +- temperature: 1932.0000000 + free_energy: -336.3690332 + entropy: 274.1834497 + heat_capacity: 99.4684316 + +- temperature: 1934.0000000 + free_energy: -336.9175030 + entropy: 274.2863661 + heat_capacity: 99.4690611 + +- temperature: 1936.0000000 + free_energy: -337.4661786 + entropy: 274.3891768 + heat_capacity: 99.4696886 + +- temperature: 1938.0000000 + free_energy: -338.0150597 + entropy: 274.4918821 + heat_capacity: 99.4703142 + +- temperature: 1940.0000000 + free_energy: -338.5641461 + entropy: 274.5944820 + heat_capacity: 99.4709379 + +- temperature: 1942.0000000 + free_energy: -339.1134375 + entropy: 274.6969769 + heat_capacity: 99.4715596 + +- temperature: 1944.0000000 + free_energy: -339.6629339 + entropy: 274.7993669 + heat_capacity: 99.4721795 + +- temperature: 1946.0000000 + free_energy: -340.2126349 + entropy: 274.9016522 + heat_capacity: 99.4727974 + +- temperature: 1948.0000000 + free_energy: -340.7625404 + entropy: 275.0038331 + heat_capacity: 99.4734134 + +- temperature: 1950.0000000 + free_energy: -341.3126502 + entropy: 275.1059098 + heat_capacity: 99.4740276 + +- temperature: 1952.0000000 + free_energy: -341.8629640 + entropy: 275.2078825 + heat_capacity: 99.4746399 + +- temperature: 1954.0000000 + free_energy: -342.4134816 + entropy: 275.3097513 + heat_capacity: 99.4752502 + +- temperature: 1956.0000000 + free_energy: -342.9642029 + entropy: 275.4115166 + heat_capacity: 99.4758588 + +- temperature: 1958.0000000 + free_energy: -343.5151276 + entropy: 275.5131785 + heat_capacity: 99.4764654 + +- temperature: 1960.0000000 + free_energy: -344.0662556 + entropy: 275.6147373 + heat_capacity: 99.4770703 + +- temperature: 1962.0000000 + free_energy: -344.6175865 + entropy: 275.7161930 + heat_capacity: 99.4776732 + +- temperature: 1964.0000000 + free_energy: -345.1691203 + entropy: 275.8175460 + heat_capacity: 99.4782744 + +- temperature: 1966.0000000 + free_energy: -345.7208566 + entropy: 275.9187965 + heat_capacity: 99.4788737 + +- temperature: 1968.0000000 + free_energy: -346.2727954 + entropy: 276.0199446 + heat_capacity: 99.4794712 + +- temperature: 1970.0000000 + free_energy: -346.8249364 + entropy: 276.1209906 + heat_capacity: 99.4800669 + +- temperature: 1972.0000000 + free_energy: -347.3772793 + entropy: 276.2219347 + heat_capacity: 99.4806608 + +- temperature: 1974.0000000 + free_energy: -347.9298240 + entropy: 276.3227770 + heat_capacity: 99.4812528 + +- temperature: 1976.0000000 + free_energy: -348.4825703 + entropy: 276.4235178 + heat_capacity: 99.4818431 + +- temperature: 1978.0000000 + free_energy: -349.0355180 + entropy: 276.5241573 + heat_capacity: 99.4824316 + +- temperature: 1980.0000000 + free_energy: -349.5886669 + entropy: 276.6246957 + heat_capacity: 99.4830183 + +- temperature: 1982.0000000 + free_energy: -350.1420167 + entropy: 276.7251332 + heat_capacity: 99.4836033 + +- temperature: 1984.0000000 + free_energy: -350.6955674 + entropy: 276.8254700 + heat_capacity: 99.4841865 + +- temperature: 1986.0000000 + free_energy: -351.2493186 + entropy: 276.9257062 + heat_capacity: 99.4847679 + +- temperature: 1988.0000000 + free_energy: -351.8032701 + entropy: 277.0258422 + heat_capacity: 99.4853476 + +- temperature: 1990.0000000 + free_energy: -352.3574219 + entropy: 277.1258780 + heat_capacity: 99.4859256 + +- temperature: 1992.0000000 + free_energy: -352.9117736 + entropy: 277.2258139 + heat_capacity: 99.4865018 + +- temperature: 1994.0000000 + free_energy: -353.4663250 + entropy: 277.3256502 + heat_capacity: 99.4870762 + +- temperature: 1996.0000000 + free_energy: -354.0210761 + entropy: 277.4253869 + heat_capacity: 99.4876490 + +- temperature: 1998.0000000 + free_energy: -354.5760265 + entropy: 277.5250243 + heat_capacity: 99.4882201 + +- temperature: 2000.0000000 + free_energy: -355.1311761 + entropy: 277.6245626 + heat_capacity: 99.4887894 diff --git a/tests/test_data/qha/thermal_properties.yaml--4 b/tests/test_data/qha/thermal_properties.yaml--4 new file mode 100644 index 0000000000..22f1d2ed23 --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml--4 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 18.7280567 +high_T_entropy: 347.4964713 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 18.7280567 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 18.7280566 + entropy: 0.0000824 + heat_capacity: 0.0003289 + +- temperature: 4.0000000 + free_energy: 18.7280559 + entropy: 0.0008670 + heat_capacity: 0.0026949 + +- temperature: 6.0000000 + free_energy: 18.7280523 + entropy: 0.0030053 + heat_capacity: 0.0091321 + +- temperature: 8.0000000 + free_energy: 18.7280425 + entropy: 0.0071874 + heat_capacity: 0.0217522 + +- temperature: 10.0000000 + free_energy: 18.7280217 + entropy: 0.0141213 + heat_capacity: 0.0427610 + +- temperature: 12.0000000 + free_energy: 18.7279837 + entropy: 0.0245423 + heat_capacity: 0.0745097 + +- temperature: 14.0000000 + free_energy: 18.7279207 + entropy: 0.0392235 + heat_capacity: 0.1195734 + +- temperature: 16.0000000 + free_energy: 18.7278234 + entropy: 0.0589937 + heat_capacity: 0.1808744 + +- temperature: 18.0000000 + free_energy: 18.7276807 + entropy: 0.0847611 + heat_capacity: 0.2618521 + +- temperature: 20.0000000 + free_energy: 18.7274797 + entropy: 0.1175436 + heat_capacity: 0.3666245 + +- temperature: 22.0000000 + free_energy: 18.7272051 + entropy: 0.1584957 + heat_capacity: 0.5000528 + +- temperature: 24.0000000 + free_energy: 18.7268394 + entropy: 0.2089227 + heat_capacity: 0.6676443 + +- temperature: 26.0000000 + free_energy: 18.7263621 + entropy: 0.2702754 + heat_capacity: 0.8752957 + +- temperature: 28.0000000 + free_energy: 18.7257499 + entropy: 0.3441222 + heat_capacity: 1.1289329 + +- temperature: 30.0000000 + free_energy: 18.7249762 + entropy: 0.4321063 + heat_capacity: 1.4341255 + +- temperature: 32.0000000 + free_energy: 18.7240110 + entropy: 0.5358914 + heat_capacity: 1.7957443 + +- temperature: 34.0000000 + free_energy: 18.7228210 + entropy: 0.6571061 + heat_capacity: 2.2177055 + +- temperature: 36.0000000 + free_energy: 18.7213699 + entropy: 0.7972930 + heat_capacity: 2.7028167 + +- temperature: 38.0000000 + free_energy: 18.7196183 + entropy: 0.9578648 + heat_capacity: 3.2527216 + +- temperature: 40.0000000 + free_energy: 18.7175240 + entropy: 1.1400719 + heat_capacity: 3.8679254 + +- temperature: 42.0000000 + free_energy: 18.7150428 + entropy: 1.3449804 + heat_capacity: 4.5478792 + +- temperature: 44.0000000 + free_energy: 18.7121284 + entropy: 1.5734598 + heat_capacity: 5.2911020 + +- temperature: 46.0000000 + free_energy: 18.7087328 + entropy: 1.8261797 + heat_capacity: 6.0953221 + +- temperature: 48.0000000 + free_energy: 18.7048072 + entropy: 2.1036135 + heat_capacity: 6.9576236 + +- temperature: 50.0000000 + free_energy: 18.7003017 + entropy: 2.4060467 + heat_capacity: 7.8745884 + +- temperature: 52.0000000 + free_energy: 18.6951662 + entropy: 2.7335895 + heat_capacity: 8.8424270 + +- temperature: 54.0000000 + free_energy: 18.6893506 + entropy: 3.0861914 + heat_capacity: 9.8570954 + +- temperature: 56.0000000 + free_energy: 18.6828049 + entropy: 3.4636572 + heat_capacity: 10.9143968 + +- temperature: 58.0000000 + free_energy: 18.6754796 + entropy: 3.8656637 + heat_capacity: 12.0100665 + +- temperature: 60.0000000 + free_energy: 18.6673262 + entropy: 4.2917756 + heat_capacity: 13.1398436 + +- temperature: 62.0000000 + free_energy: 18.6582968 + entropy: 4.7414617 + heat_capacity: 14.2995282 + +- temperature: 64.0000000 + free_energy: 18.6483450 + entropy: 5.2141095 + heat_capacity: 15.4850273 + +- temperature: 66.0000000 + free_energy: 18.6374255 + entropy: 5.7090394 + heat_capacity: 16.6923904 + +- temperature: 68.0000000 + free_energy: 18.6254945 + entropy: 6.2255169 + heat_capacity: 17.9178360 + +- temperature: 70.0000000 + free_energy: 18.6125096 + entropy: 6.7627645 + heat_capacity: 19.1577708 + +- temperature: 72.0000000 + free_energy: 18.5984301 + entropy: 7.3199721 + heat_capacity: 20.4088030 + +- temperature: 74.0000000 + free_energy: 18.5832170 + entropy: 7.8963059 + heat_capacity: 21.6677500 + +- temperature: 76.0000000 + free_energy: 18.5668327 + entropy: 8.4909170 + heat_capacity: 22.9316421 + +- temperature: 78.0000000 + free_energy: 18.5492417 + entropy: 9.1029480 + heat_capacity: 24.1977230 + +- temperature: 80.0000000 + free_energy: 18.5304099 + entropy: 9.7315396 + heat_capacity: 25.4634474 + +- temperature: 82.0000000 + free_energy: 18.5103051 + entropy: 10.3758361 + heat_capacity: 26.7264761 + +- temperature: 84.0000000 + free_energy: 18.4888966 + entropy: 11.0349892 + heat_capacity: 27.9846701 + +- temperature: 86.0000000 + free_energy: 18.4661558 + entropy: 11.7081630 + heat_capacity: 29.2360832 + +- temperature: 88.0000000 + free_energy: 18.4420552 + entropy: 12.3945361 + heat_capacity: 30.4789533 + +- temperature: 90.0000000 + free_energy: 18.4165693 + entropy: 13.0933053 + heat_capacity: 31.7116937 + +- temperature: 92.0000000 + free_energy: 18.3896742 + entropy: 13.8036871 + heat_capacity: 32.9328834 + +- temperature: 94.0000000 + free_energy: 18.3613474 + entropy: 14.5249197 + heat_capacity: 34.1412577 + +- temperature: 96.0000000 + free_energy: 18.3315678 + entropy: 15.2562643 + heat_capacity: 35.3356982 + +- temperature: 98.0000000 + free_energy: 18.3003160 + entropy: 15.9970063 + heat_capacity: 36.5152235 + +- temperature: 100.0000000 + free_energy: 18.2675740 + entropy: 16.7464558 + heat_capacity: 37.6789797 + +- temperature: 102.0000000 + free_energy: 18.2333249 + entropy: 17.5039482 + heat_capacity: 38.8262308 + +- temperature: 104.0000000 + free_energy: 18.1975532 + entropy: 18.2688443 + heat_capacity: 39.9563503 + +- temperature: 106.0000000 + free_energy: 18.1602450 + entropy: 19.0405306 + heat_capacity: 41.0688124 + +- temperature: 108.0000000 + free_energy: 18.1213870 + entropy: 19.8184190 + heat_capacity: 42.1631838 + +- temperature: 110.0000000 + free_energy: 18.0809675 + entropy: 20.6019466 + heat_capacity: 43.2391161 + +- temperature: 112.0000000 + free_energy: 18.0389758 + entropy: 21.3905752 + heat_capacity: 44.2963383 + +- temperature: 114.0000000 + free_energy: 17.9954022 + entropy: 22.1837914 + heat_capacity: 45.3346500 + +- temperature: 116.0000000 + free_energy: 17.9502379 + entropy: 22.9811054 + heat_capacity: 46.3539148 + +- temperature: 118.0000000 + free_energy: 17.9034753 + entropy: 23.7820506 + heat_capacity: 47.3540542 + +- temperature: 120.0000000 + free_energy: 17.8551076 + entropy: 24.5861833 + heat_capacity: 48.3350422 + +- temperature: 122.0000000 + free_energy: 17.8051287 + entropy: 25.3930817 + heat_capacity: 49.2968996 + +- temperature: 124.0000000 + free_energy: 17.7535337 + entropy: 26.2023451 + heat_capacity: 50.2396896 + +- temperature: 126.0000000 + free_energy: 17.7003180 + entropy: 27.0135935 + heat_capacity: 51.1635126 + +- temperature: 128.0000000 + free_energy: 17.6454782 + entropy: 27.8264667 + heat_capacity: 52.0685027 + +- temperature: 130.0000000 + free_energy: 17.5890113 + entropy: 28.6406236 + heat_capacity: 52.9548234 + +- temperature: 132.0000000 + free_energy: 17.5309151 + entropy: 29.4557413 + heat_capacity: 53.8226644 + +- temperature: 134.0000000 + free_energy: 17.4711879 + entropy: 30.2715145 + heat_capacity: 54.6722379 + +- temperature: 136.0000000 + free_energy: 17.4098288 + entropy: 31.0876550 + heat_capacity: 55.5037760 + +- temperature: 138.0000000 + free_energy: 17.3468372 + entropy: 31.9038904 + heat_capacity: 56.3175277 + +- temperature: 140.0000000 + free_energy: 17.2822133 + entropy: 32.7199640 + heat_capacity: 57.1137569 + +- temperature: 142.0000000 + free_energy: 17.2159576 + entropy: 33.5356338 + heat_capacity: 57.8927395 + +- temperature: 144.0000000 + free_energy: 17.1480712 + entropy: 34.3506717 + heat_capacity: 58.6547617 + +- temperature: 146.0000000 + free_energy: 17.0785555 + entropy: 35.1648634 + heat_capacity: 59.4001184 + +- temperature: 148.0000000 + free_energy: 17.0074125 + entropy: 35.9780071 + heat_capacity: 60.1291107 + +- temperature: 150.0000000 + free_energy: 16.9346443 + entropy: 36.7899133 + heat_capacity: 60.8420455 + +- temperature: 152.0000000 + free_energy: 16.8602538 + entropy: 37.6004042 + heat_capacity: 61.5392330 + +- temperature: 154.0000000 + free_energy: 16.7842438 + entropy: 38.4093130 + heat_capacity: 62.2209865 + +- temperature: 156.0000000 + free_energy: 16.7066177 + entropy: 39.2164833 + heat_capacity: 62.8876204 + +- temperature: 158.0000000 + free_energy: 16.6273791 + entropy: 40.0217689 + heat_capacity: 63.5394501 + +- temperature: 160.0000000 + free_energy: 16.5465319 + entropy: 40.8250329 + heat_capacity: 64.1767902 + +- temperature: 162.0000000 + free_energy: 16.4640804 + entropy: 41.6261475 + heat_capacity: 64.7999546 + +- temperature: 164.0000000 + free_energy: 16.3800289 + entropy: 42.4249934 + heat_capacity: 65.4092551 + +- temperature: 166.0000000 + free_energy: 16.2943820 + entropy: 43.2214594 + heat_capacity: 66.0050013 + +- temperature: 168.0000000 + free_energy: 16.2071447 + entropy: 44.0154421 + heat_capacity: 66.5874998 + +- temperature: 170.0000000 + free_energy: 16.1183219 + entropy: 44.8068452 + heat_capacity: 67.1570540 + +- temperature: 172.0000000 + free_energy: 16.0279191 + entropy: 45.5955794 + heat_capacity: 67.7139632 + +- temperature: 174.0000000 + free_energy: 15.9359415 + entropy: 46.3815620 + heat_capacity: 68.2585228 + +- temperature: 176.0000000 + free_energy: 15.8423947 + entropy: 47.1647163 + heat_capacity: 68.7910237 + +- temperature: 178.0000000 + free_energy: 15.7472845 + entropy: 47.9449717 + heat_capacity: 69.3117522 + +- temperature: 180.0000000 + free_energy: 15.6506168 + entropy: 48.7222630 + heat_capacity: 69.8209897 + +- temperature: 182.0000000 + free_energy: 15.5523975 + entropy: 49.4965301 + heat_capacity: 70.3190126 + +- temperature: 184.0000000 + free_energy: 15.4526327 + entropy: 50.2677182 + heat_capacity: 70.8060920 + +- temperature: 186.0000000 + free_energy: 15.3513287 + entropy: 51.0357770 + heat_capacity: 71.2824938 + +- temperature: 188.0000000 + free_energy: 15.2484917 + entropy: 51.8006605 + heat_capacity: 71.7484785 + +- temperature: 190.0000000 + free_energy: 15.1441282 + entropy: 52.5623271 + heat_capacity: 72.2043012 + +- temperature: 192.0000000 + free_energy: 15.0382446 + entropy: 53.3207391 + heat_capacity: 72.6502116 + +- temperature: 194.0000000 + free_energy: 14.9308475 + entropy: 54.0758625 + heat_capacity: 73.0864538 + +- temperature: 196.0000000 + free_energy: 14.8219434 + entropy: 54.8276667 + heat_capacity: 73.5132665 + +- temperature: 198.0000000 + free_energy: 14.7115390 + entropy: 55.5761247 + heat_capacity: 73.9308830 + +- temperature: 200.0000000 + free_energy: 14.5996411 + entropy: 56.3212124 + heat_capacity: 74.3395311 + +- temperature: 202.0000000 + free_energy: 14.4862564 + entropy: 57.0629088 + heat_capacity: 74.7394331 + +- temperature: 204.0000000 + free_energy: 14.3713918 + entropy: 57.8011956 + heat_capacity: 75.1308063 + +- temperature: 206.0000000 + free_energy: 14.2550539 + entropy: 58.5360571 + heat_capacity: 75.5138623 + +- temperature: 208.0000000 + free_energy: 14.1372498 + entropy: 59.2674802 + heat_capacity: 75.8888078 + +- temperature: 210.0000000 + free_energy: 14.0179863 + entropy: 59.9954540 + heat_capacity: 76.2558444 + +- temperature: 212.0000000 + free_energy: 13.8972703 + entropy: 60.7199699 + heat_capacity: 76.6151683 + +- temperature: 214.0000000 + free_energy: 13.7751087 + entropy: 61.4410213 + heat_capacity: 76.9669710 + +- temperature: 216.0000000 + free_energy: 13.6515085 + entropy: 62.1586036 + heat_capacity: 77.3114392 + +- temperature: 218.0000000 + free_energy: 13.5264766 + entropy: 62.8727140 + heat_capacity: 77.6487545 + +- temperature: 220.0000000 + free_energy: 13.4000200 + entropy: 63.5833513 + heat_capacity: 77.9790940 + +- temperature: 222.0000000 + free_energy: 13.2721455 + entropy: 64.2905161 + heat_capacity: 78.3026302 + +- temperature: 224.0000000 + free_energy: 13.1428602 + entropy: 64.9942105 + heat_capacity: 78.6195310 + +- temperature: 226.0000000 + free_energy: 13.0121710 + entropy: 65.6944377 + heat_capacity: 78.9299600 + +- temperature: 228.0000000 + free_energy: 12.8800848 + entropy: 66.3912027 + heat_capacity: 79.2340764 + +- temperature: 230.0000000 + free_energy: 12.7466085 + entropy: 67.0845114 + heat_capacity: 79.5320353 + +- temperature: 232.0000000 + free_energy: 12.6117491 + entropy: 67.7743711 + heat_capacity: 79.8239874 + +- temperature: 234.0000000 + free_energy: 12.4755133 + entropy: 68.4607900 + heat_capacity: 80.1100798 + +- temperature: 236.0000000 + free_energy: 12.3379082 + entropy: 69.1437775 + heat_capacity: 80.3904553 + +- temperature: 238.0000000 + free_energy: 12.1989405 + entropy: 69.8233437 + heat_capacity: 80.6652531 + +- temperature: 240.0000000 + free_energy: 12.0586171 + entropy: 70.4994999 + heat_capacity: 80.9346087 + +- temperature: 242.0000000 + free_energy: 11.9169448 + entropy: 71.1722580 + heat_capacity: 81.1986538 + +- temperature: 244.0000000 + free_energy: 11.7739303 + entropy: 71.8416307 + heat_capacity: 81.4575167 + +- temperature: 246.0000000 + free_energy: 11.6295805 + entropy: 72.5076317 + heat_capacity: 81.7113222 + +- temperature: 248.0000000 + free_energy: 11.4839020 + entropy: 73.1702749 + heat_capacity: 81.9601917 + +- temperature: 250.0000000 + free_energy: 11.3369016 + entropy: 73.8295753 + heat_capacity: 82.2042435 + +- temperature: 252.0000000 + free_energy: 11.1885859 + entropy: 74.4855480 + heat_capacity: 82.4435925 + +- temperature: 254.0000000 + free_energy: 11.0389616 + entropy: 75.1382091 + heat_capacity: 82.6783507 + +- temperature: 256.0000000 + free_energy: 10.8880353 + entropy: 75.7875749 + heat_capacity: 82.9086270 + +- temperature: 258.0000000 + free_energy: 10.7358135 + entropy: 76.4336621 + heat_capacity: 83.1345273 + +- temperature: 260.0000000 + free_energy: 10.5823028 + entropy: 77.0764881 + heat_capacity: 83.3561550 + +- temperature: 262.0000000 + free_energy: 10.4275097 + entropy: 77.7160704 + heat_capacity: 83.5736102 + +- temperature: 264.0000000 + free_energy: 10.2714407 + entropy: 78.3524271 + heat_capacity: 83.7869908 + +- temperature: 266.0000000 + free_energy: 10.1141022 + entropy: 78.9855764 + heat_capacity: 83.9963917 + +- temperature: 268.0000000 + free_energy: 9.9555005 + entropy: 79.6155370 + heat_capacity: 84.2019056 + +- temperature: 270.0000000 + free_energy: 9.7956421 + entropy: 80.2423276 + heat_capacity: 84.4036225 + +- temperature: 272.0000000 + free_energy: 9.6345333 + entropy: 80.8659674 + heat_capacity: 84.6016301 + +- temperature: 274.0000000 + free_energy: 9.4721803 + entropy: 81.4864757 + heat_capacity: 84.7960137 + +- temperature: 276.0000000 + free_energy: 9.3085895 + entropy: 82.1038719 + heat_capacity: 84.9868564 + +- temperature: 278.0000000 + free_energy: 9.1437669 + entropy: 82.7181758 + heat_capacity: 85.1742391 + +- temperature: 280.0000000 + free_energy: 8.9777188 + entropy: 83.3294072 + heat_capacity: 85.3582405 + +- temperature: 282.0000000 + free_energy: 8.8104513 + entropy: 83.9375859 + heat_capacity: 85.5389373 + +- temperature: 284.0000000 + free_energy: 8.6419705 + entropy: 84.5427322 + heat_capacity: 85.7164042 + +- temperature: 286.0000000 + free_energy: 8.4722824 + entropy: 85.1448660 + heat_capacity: 85.8907137 + +- temperature: 288.0000000 + free_energy: 8.3013930 + entropy: 85.7440076 + heat_capacity: 86.0619367 + +- temperature: 290.0000000 + free_energy: 8.1293083 + entropy: 86.3401774 + heat_capacity: 86.2301421 + +- temperature: 292.0000000 + free_energy: 7.9560343 + entropy: 86.9333957 + heat_capacity: 86.3953971 + +- temperature: 294.0000000 + free_energy: 7.7815767 + entropy: 87.5236828 + heat_capacity: 86.5577669 + +- temperature: 296.0000000 + free_energy: 7.6059415 + entropy: 88.1110592 + heat_capacity: 86.7173154 + +- temperature: 298.0000000 + free_energy: 7.4291344 + entropy: 88.6955452 + heat_capacity: 86.8741045 + +- temperature: 300.0000000 + free_energy: 7.2511612 + entropy: 89.2771614 + heat_capacity: 87.0281947 + +- temperature: 302.0000000 + free_energy: 7.0720277 + entropy: 89.8559280 + heat_capacity: 87.1796449 + +- temperature: 304.0000000 + free_energy: 6.8917394 + entropy: 90.4318654 + heat_capacity: 87.3285123 + +- temperature: 306.0000000 + free_energy: 6.7103021 + entropy: 91.0049941 + heat_capacity: 87.4748530 + +- temperature: 308.0000000 + free_energy: 6.5277213 + entropy: 91.5753343 + heat_capacity: 87.6187214 + +- temperature: 310.0000000 + free_energy: 6.3440026 + entropy: 92.1429063 + heat_capacity: 87.7601706 + +- temperature: 312.0000000 + free_energy: 6.1591515 + entropy: 92.7077303 + heat_capacity: 87.8992523 + +- temperature: 314.0000000 + free_energy: 5.9731735 + entropy: 93.2698265 + heat_capacity: 88.0360169 + +- temperature: 316.0000000 + free_energy: 5.7860740 + entropy: 93.8292150 + heat_capacity: 88.1705137 + +- temperature: 318.0000000 + free_energy: 5.5978584 + entropy: 94.3859156 + heat_capacity: 88.3027906 + +- temperature: 320.0000000 + free_energy: 5.4085321 + entropy: 94.9399485 + heat_capacity: 88.4328942 + +- temperature: 322.0000000 + free_energy: 5.2181004 + entropy: 95.4913334 + heat_capacity: 88.5608701 + +- temperature: 324.0000000 + free_energy: 5.0265685 + entropy: 96.0400901 + heat_capacity: 88.6867628 + +- temperature: 326.0000000 + free_energy: 4.8339418 + entropy: 96.5862383 + heat_capacity: 88.8106156 + +- temperature: 328.0000000 + free_energy: 4.6402253 + entropy: 97.1297974 + heat_capacity: 88.9324707 + +- temperature: 330.0000000 + free_energy: 4.4454243 + entropy: 97.6707871 + heat_capacity: 89.0523694 + +- temperature: 332.0000000 + free_energy: 4.2495438 + entropy: 98.2092265 + heat_capacity: 89.1703517 + +- temperature: 334.0000000 + free_energy: 4.0525891 + entropy: 98.7451350 + heat_capacity: 89.2864570 + +- temperature: 336.0000000 + free_energy: 3.8545650 + entropy: 99.2785318 + heat_capacity: 89.4007235 + +- temperature: 338.0000000 + free_energy: 3.6554766 + entropy: 99.8094357 + heat_capacity: 89.5131885 + +- temperature: 340.0000000 + free_energy: 3.4553289 + entropy: 100.3378657 + heat_capacity: 89.6238884 + +- temperature: 342.0000000 + free_energy: 3.2541268 + entropy: 100.8638406 + heat_capacity: 89.7328588 + +- temperature: 344.0000000 + free_energy: 3.0518751 + entropy: 101.3873790 + heat_capacity: 89.8401343 + +- temperature: 346.0000000 + free_energy: 2.8485789 + entropy: 101.9084995 + heat_capacity: 89.9457489 + +- temperature: 348.0000000 + free_energy: 2.6442427 + entropy: 102.4272204 + heat_capacity: 90.0497354 + +- temperature: 350.0000000 + free_energy: 2.4388716 + entropy: 102.9435600 + heat_capacity: 90.1521263 + +- temperature: 352.0000000 + free_energy: 2.2324701 + entropy: 103.4575364 + heat_capacity: 90.2529529 + +- temperature: 354.0000000 + free_energy: 2.0250430 + entropy: 103.9691677 + heat_capacity: 90.3522460 + +- temperature: 356.0000000 + free_energy: 1.8165950 + entropy: 104.4784717 + heat_capacity: 90.4500356 + +- temperature: 358.0000000 + free_energy: 1.6071306 + entropy: 104.9854661 + heat_capacity: 90.5463511 + +- temperature: 360.0000000 + free_energy: 1.3966546 + entropy: 105.4901686 + heat_capacity: 90.6412210 + +- temperature: 362.0000000 + free_energy: 1.1851715 + entropy: 105.9925966 + heat_capacity: 90.7346733 + +- temperature: 364.0000000 + free_energy: 0.9726857 + entropy: 106.4927674 + heat_capacity: 90.8267354 + +- temperature: 366.0000000 + free_energy: 0.7592019 + entropy: 106.9906983 + heat_capacity: 90.9174338 + +- temperature: 368.0000000 + free_energy: 0.5447244 + entropy: 107.4864062 + heat_capacity: 91.0067946 + +- temperature: 370.0000000 + free_energy: 0.3292578 + entropy: 107.9799082 + heat_capacity: 91.0948433 + +- temperature: 372.0000000 + free_energy: 0.1128063 + entropy: 108.4712209 + heat_capacity: 91.1816048 + +- temperature: 374.0000000 + free_energy: -0.1046257 + entropy: 108.9603611 + heat_capacity: 91.2671033 + +- temperature: 376.0000000 + free_energy: -0.3230337 + entropy: 109.4473452 + heat_capacity: 91.3513627 + +- temperature: 378.0000000 + free_energy: -0.5424136 + entropy: 109.9321895 + heat_capacity: 91.4344061 + +- temperature: 380.0000000 + free_energy: -0.7627611 + entropy: 110.4149104 + heat_capacity: 91.5162561 + +- temperature: 382.0000000 + free_energy: -0.9840719 + entropy: 110.8955239 + heat_capacity: 91.5969350 + +- temperature: 384.0000000 + free_energy: -1.2063418 + entropy: 111.3740459 + heat_capacity: 91.6764645 + +- temperature: 386.0000000 + free_energy: -1.4295667 + entropy: 111.8504923 + heat_capacity: 91.7548657 + +- temperature: 388.0000000 + free_energy: -1.6537424 + entropy: 112.3248787 + heat_capacity: 91.8321594 + +- temperature: 390.0000000 + free_energy: -1.8788648 + entropy: 112.7972208 + heat_capacity: 91.9083658 + +- temperature: 392.0000000 + free_energy: -2.1049299 + entropy: 113.2675338 + heat_capacity: 91.9835047 + +- temperature: 394.0000000 + free_energy: -2.3319336 + entropy: 113.7358330 + heat_capacity: 92.0575955 + +- temperature: 396.0000000 + free_energy: -2.5598719 + entropy: 114.2021337 + heat_capacity: 92.1306571 + +- temperature: 398.0000000 + free_energy: -2.7887408 + entropy: 114.6664507 + heat_capacity: 92.2027081 + +- temperature: 400.0000000 + free_energy: -3.0185364 + entropy: 115.1287990 + heat_capacity: 92.2737666 + +- temperature: 402.0000000 + free_energy: -3.2492547 + entropy: 115.5891932 + heat_capacity: 92.3438503 + +- temperature: 404.0000000 + free_energy: -3.4808919 + entropy: 116.0476481 + heat_capacity: 92.4129766 + +- temperature: 406.0000000 + free_energy: -3.7134440 + entropy: 116.5041780 + heat_capacity: 92.4811625 + +- temperature: 408.0000000 + free_energy: -3.9469073 + entropy: 116.9587973 + heat_capacity: 92.5484245 + +- temperature: 410.0000000 + free_energy: -4.1812780 + entropy: 117.4115202 + heat_capacity: 92.6147789 + +- temperature: 412.0000000 + free_energy: -4.4165521 + entropy: 117.8623608 + heat_capacity: 92.6802417 + +- temperature: 414.0000000 + free_energy: -4.6527262 + entropy: 118.3113330 + heat_capacity: 92.7448283 + +- temperature: 416.0000000 + free_energy: -4.8897962 + entropy: 118.7584507 + heat_capacity: 92.8085540 + +- temperature: 418.0000000 + free_energy: -5.1277587 + entropy: 119.2037275 + heat_capacity: 92.8714338 + +- temperature: 420.0000000 + free_energy: -5.3666099 + entropy: 119.6471770 + heat_capacity: 92.9334822 + +- temperature: 422.0000000 + free_energy: -5.6063462 + entropy: 120.0888127 + heat_capacity: 92.9947135 + +- temperature: 424.0000000 + free_energy: -5.8469640 + entropy: 120.5286479 + heat_capacity: 93.0551417 + +- temperature: 426.0000000 + free_energy: -6.0884596 + entropy: 120.9666958 + heat_capacity: 93.1147805 + +- temperature: 428.0000000 + free_energy: -6.3308296 + entropy: 121.4029695 + heat_capacity: 93.1736434 + +- temperature: 430.0000000 + free_energy: -6.5740703 + entropy: 121.8374818 + heat_capacity: 93.2317435 + +- temperature: 432.0000000 + free_energy: -6.8181783 + entropy: 122.2702458 + heat_capacity: 93.2890936 + +- temperature: 434.0000000 + free_energy: -7.0631502 + entropy: 122.7012740 + heat_capacity: 93.3457064 + +- temperature: 436.0000000 + free_energy: -7.3089823 + entropy: 123.1305790 + heat_capacity: 93.4015941 + +- temperature: 438.0000000 + free_energy: -7.5556713 + entropy: 123.5581735 + heat_capacity: 93.4567690 + +- temperature: 440.0000000 + free_energy: -7.8032139 + entropy: 123.9840696 + heat_capacity: 93.5112427 + +- temperature: 442.0000000 + free_energy: -8.0516065 + entropy: 124.4082797 + heat_capacity: 93.5650271 + +- temperature: 444.0000000 + free_energy: -8.3008459 + entropy: 124.8308160 + heat_capacity: 93.6181333 + +- temperature: 446.0000000 + free_energy: -8.5509286 + entropy: 125.2516903 + heat_capacity: 93.6705726 + +- temperature: 448.0000000 + free_energy: -8.8018515 + entropy: 125.6709147 + heat_capacity: 93.7223559 + +- temperature: 450.0000000 + free_energy: -9.0536112 + entropy: 126.0885010 + heat_capacity: 93.7734939 + +- temperature: 452.0000000 + free_energy: -9.3062044 + entropy: 126.5044608 + heat_capacity: 93.8239971 + +- temperature: 454.0000000 + free_energy: -9.5596280 + entropy: 126.9188057 + heat_capacity: 93.8738758 + +- temperature: 456.0000000 + free_energy: -9.8138786 + entropy: 127.3315472 + heat_capacity: 93.9231399 + +- temperature: 458.0000000 + free_energy: -10.0689531 + entropy: 127.7426967 + heat_capacity: 93.9717995 + +- temperature: 460.0000000 + free_energy: -10.3248483 + entropy: 128.1522653 + heat_capacity: 94.0198642 + +- temperature: 462.0000000 + free_energy: -10.5815611 + entropy: 128.5602644 + heat_capacity: 94.0673435 + +- temperature: 464.0000000 + free_energy: -10.8390883 + entropy: 128.9667049 + heat_capacity: 94.1142468 + +- temperature: 466.0000000 + free_energy: -11.0974269 + entropy: 129.3715977 + heat_capacity: 94.1605830 + +- temperature: 468.0000000 + free_energy: -11.3565737 + entropy: 129.7749538 + heat_capacity: 94.2063613 + +- temperature: 470.0000000 + free_energy: -11.6165257 + entropy: 130.1767839 + heat_capacity: 94.2515903 + +- temperature: 472.0000000 + free_energy: -11.8772798 + entropy: 130.5770986 + heat_capacity: 94.2962787 + +- temperature: 474.0000000 + free_energy: -12.1388331 + entropy: 130.9759084 + heat_capacity: 94.3404349 + +- temperature: 476.0000000 + free_energy: -12.4011825 + entropy: 131.3732238 + heat_capacity: 94.3840672 + +- temperature: 478.0000000 + free_energy: -12.6643250 + entropy: 131.7690552 + heat_capacity: 94.4271838 + +- temperature: 480.0000000 + free_energy: -12.9282577 + entropy: 132.1634129 + heat_capacity: 94.4697926 + +- temperature: 482.0000000 + free_energy: -13.1929777 + entropy: 132.5563069 + heat_capacity: 94.5119014 + +- temperature: 484.0000000 + free_energy: -13.4584820 + entropy: 132.9477473 + heat_capacity: 94.5535179 + +- temperature: 486.0000000 + free_energy: -13.7247677 + entropy: 133.3377442 + heat_capacity: 94.5946497 + +- temperature: 488.0000000 + free_energy: -13.9918320 + entropy: 133.7263074 + heat_capacity: 94.6353041 + +- temperature: 490.0000000 + free_energy: -14.2596720 + entropy: 134.1134467 + heat_capacity: 94.6754883 + +- temperature: 492.0000000 + free_energy: -14.5282848 + entropy: 134.4991718 + heat_capacity: 94.7152095 + +- temperature: 494.0000000 + free_energy: -14.7976677 + entropy: 134.8834922 + heat_capacity: 94.7544747 + +- temperature: 496.0000000 + free_energy: -15.0678179 + entropy: 135.2664176 + heat_capacity: 94.7932907 + +- temperature: 498.0000000 + free_energy: -15.3387325 + entropy: 135.6479574 + heat_capacity: 94.8316643 + +- temperature: 500.0000000 + free_energy: -15.6104088 + entropy: 136.0281208 + heat_capacity: 94.8696020 + +- temperature: 502.0000000 + free_energy: -15.8828441 + entropy: 136.4069173 + heat_capacity: 94.9071104 + +- temperature: 504.0000000 + free_energy: -16.1560356 + entropy: 136.7843558 + heat_capacity: 94.9441958 + +- temperature: 506.0000000 + free_energy: -16.4299806 + entropy: 137.1604457 + heat_capacity: 94.9808644 + +- temperature: 508.0000000 + free_energy: -16.7046764 + entropy: 137.5351957 + heat_capacity: 95.0171224 + +- temperature: 510.0000000 + free_energy: -16.9801205 + entropy: 137.9086149 + heat_capacity: 95.0529758 + +- temperature: 512.0000000 + free_energy: -17.2563100 + entropy: 138.2807122 + heat_capacity: 95.0884305 + +- temperature: 514.0000000 + free_energy: -17.5332424 + entropy: 138.6514962 + heat_capacity: 95.1234924 + +- temperature: 516.0000000 + free_energy: -17.8109151 + entropy: 139.0209757 + heat_capacity: 95.1581671 + +- temperature: 518.0000000 + free_energy: -18.0893255 + entropy: 139.3891593 + heat_capacity: 95.1924603 + +- temperature: 520.0000000 + free_energy: -18.3684709 + entropy: 139.7560554 + heat_capacity: 95.2263774 + +- temperature: 522.0000000 + free_energy: -18.6483489 + entropy: 140.1216727 + heat_capacity: 95.2599239 + +- temperature: 524.0000000 + free_energy: -18.9289568 + entropy: 140.4860193 + heat_capacity: 95.2931050 + +- temperature: 526.0000000 + free_energy: -19.2102921 + entropy: 140.8491037 + heat_capacity: 95.3259261 + +- temperature: 528.0000000 + free_energy: -19.4923523 + entropy: 141.2109340 + heat_capacity: 95.3583922 + +- temperature: 530.0000000 + free_energy: -19.7751350 + entropy: 141.5715185 + heat_capacity: 95.3905083 + +- temperature: 532.0000000 + free_energy: -20.0586376 + entropy: 141.9308651 + heat_capacity: 95.4222794 + +- temperature: 534.0000000 + free_energy: -20.3428576 + entropy: 142.2889819 + heat_capacity: 95.4537104 + +- temperature: 536.0000000 + free_energy: -20.6277927 + entropy: 142.6458768 + heat_capacity: 95.4848060 + +- temperature: 538.0000000 + free_energy: -20.9134403 + entropy: 143.0015577 + heat_capacity: 95.5155710 + +- temperature: 540.0000000 + free_energy: -21.1997981 + entropy: 143.3560323 + heat_capacity: 95.5460099 + +- temperature: 542.0000000 + free_energy: -21.4868637 + entropy: 143.7093084 + heat_capacity: 95.5761274 + +- temperature: 544.0000000 + free_energy: -21.7746346 + entropy: 144.0613937 + heat_capacity: 95.6059278 + +- temperature: 546.0000000 + free_energy: -22.0631085 + entropy: 144.4122957 + heat_capacity: 95.6354155 + +- temperature: 548.0000000 + free_energy: -22.3522830 + entropy: 144.7620220 + heat_capacity: 95.6645948 + +- temperature: 550.0000000 + free_energy: -22.6421558 + entropy: 145.1105799 + heat_capacity: 95.6934701 + +- temperature: 552.0000000 + free_energy: -22.9327245 + entropy: 145.4579769 + heat_capacity: 95.7220453 + +- temperature: 554.0000000 + free_energy: -23.2239869 + entropy: 145.8042204 + heat_capacity: 95.7503247 + +- temperature: 556.0000000 + free_energy: -23.5159406 + entropy: 146.1493174 + heat_capacity: 95.7783123 + +- temperature: 558.0000000 + free_energy: -23.8085834 + entropy: 146.4932753 + heat_capacity: 95.8060120 + +- temperature: 560.0000000 + free_energy: -24.1019130 + entropy: 146.8361012 + heat_capacity: 95.8334277 + +- temperature: 562.0000000 + free_energy: -24.3959271 + entropy: 147.1778022 + heat_capacity: 95.8605632 + +- temperature: 564.0000000 + free_energy: -24.6906234 + entropy: 147.5183852 + heat_capacity: 95.8874223 + +- temperature: 566.0000000 + free_energy: -24.9859999 + entropy: 147.8578571 + heat_capacity: 95.9140087 + +- temperature: 568.0000000 + free_energy: -25.2820541 + entropy: 148.1962250 + heat_capacity: 95.9403260 + +- temperature: 570.0000000 + free_energy: -25.5787840 + entropy: 148.5334955 + heat_capacity: 95.9663779 + +- temperature: 572.0000000 + free_energy: -25.8761874 + entropy: 148.8696755 + heat_capacity: 95.9921678 + +- temperature: 574.0000000 + free_energy: -26.1742620 + entropy: 149.2047716 + heat_capacity: 96.0176992 + +- temperature: 576.0000000 + free_energy: -26.4730058 + entropy: 149.5387906 + heat_capacity: 96.0429755 + +- temperature: 578.0000000 + free_energy: -26.7724165 + entropy: 149.8717389 + heat_capacity: 96.0680000 + +- temperature: 580.0000000 + free_energy: -27.0724920 + entropy: 150.2036232 + heat_capacity: 96.0927761 + +- temperature: 582.0000000 + free_energy: -27.3732302 + entropy: 150.5344499 + heat_capacity: 96.1173070 + +- temperature: 584.0000000 + free_energy: -27.6746291 + entropy: 150.8642254 + heat_capacity: 96.1415959 + +- temperature: 586.0000000 + free_energy: -27.9766865 + entropy: 151.1929560 + heat_capacity: 96.1656460 + +- temperature: 588.0000000 + free_energy: -28.2794002 + entropy: 151.5206482 + heat_capacity: 96.1894602 + +- temperature: 590.0000000 + free_energy: -28.5827684 + entropy: 151.8473082 + heat_capacity: 96.2130417 + +- temperature: 592.0000000 + free_energy: -28.8867888 + entropy: 152.1729421 + heat_capacity: 96.2363935 + +- temperature: 594.0000000 + free_energy: -29.1914594 + entropy: 152.4975561 + heat_capacity: 96.2595185 + +- temperature: 596.0000000 + free_energy: -29.4967783 + entropy: 152.8211564 + heat_capacity: 96.2824196 + +- temperature: 598.0000000 + free_energy: -29.8027434 + entropy: 153.1437489 + heat_capacity: 96.3050996 + +- temperature: 600.0000000 + free_energy: -30.1093527 + entropy: 153.4653396 + heat_capacity: 96.3275614 + +- temperature: 602.0000000 + free_energy: -30.4166041 + entropy: 153.7859346 + heat_capacity: 96.3498077 + +- temperature: 604.0000000 + free_energy: -30.7244957 + entropy: 154.1055397 + heat_capacity: 96.3718413 + +- temperature: 606.0000000 + free_energy: -31.0330256 + entropy: 154.4241607 + heat_capacity: 96.3936648 + +- temperature: 608.0000000 + free_energy: -31.3421917 + entropy: 154.7418034 + heat_capacity: 96.4152809 + +- temperature: 610.0000000 + free_energy: -31.6519922 + entropy: 155.0584736 + heat_capacity: 96.4366921 + +- temperature: 612.0000000 + free_energy: -31.9624250 + entropy: 155.3741770 + heat_capacity: 96.4579010 + +- temperature: 614.0000000 + free_energy: -32.2734882 + entropy: 155.6889193 + heat_capacity: 96.4789102 + +- temperature: 616.0000000 + free_energy: -32.5851800 + entropy: 156.0027060 + heat_capacity: 96.4997221 + +- temperature: 618.0000000 + free_energy: -32.8974984 + entropy: 156.3155427 + heat_capacity: 96.5203391 + +- temperature: 620.0000000 + free_energy: -33.2104416 + entropy: 156.6274349 + heat_capacity: 96.5407637 + +- temperature: 622.0000000 + free_energy: -33.5240075 + entropy: 156.9383882 + heat_capacity: 96.5609982 + +- temperature: 624.0000000 + free_energy: -33.8381945 + entropy: 157.2484078 + heat_capacity: 96.5810450 + +- temperature: 626.0000000 + free_energy: -34.1530005 + entropy: 157.5574992 + heat_capacity: 96.6009063 + +- temperature: 628.0000000 + free_energy: -34.4684239 + entropy: 157.8656677 + heat_capacity: 96.6205844 + +- temperature: 630.0000000 + free_energy: -34.7844626 + entropy: 158.1729187 + heat_capacity: 96.6400815 + +- temperature: 632.0000000 + free_energy: -35.1011149 + entropy: 158.4792573 + heat_capacity: 96.6593999 + +- temperature: 634.0000000 + free_energy: -35.4183790 + entropy: 158.7846888 + heat_capacity: 96.6785417 + +- temperature: 636.0000000 + free_energy: -35.7362531 + entropy: 159.0892183 + heat_capacity: 96.6975090 + +- temperature: 638.0000000 + free_energy: -36.0547353 + entropy: 159.3928509 + heat_capacity: 96.7163038 + +- temperature: 640.0000000 + free_energy: -36.3738239 + entropy: 159.6955918 + heat_capacity: 96.7349284 + +- temperature: 642.0000000 + free_energy: -36.6935171 + entropy: 159.9974459 + heat_capacity: 96.7533847 + +- temperature: 644.0000000 + free_energy: -37.0138131 + entropy: 160.2984183 + heat_capacity: 96.7716747 + +- temperature: 646.0000000 + free_energy: -37.3347102 + entropy: 160.5985138 + heat_capacity: 96.7898003 + +- temperature: 648.0000000 + free_energy: -37.6562066 + entropy: 160.8977375 + heat_capacity: 96.8077637 + +- temperature: 650.0000000 + free_energy: -37.9783005 + entropy: 161.1960942 + heat_capacity: 96.8255665 + +- temperature: 652.0000000 + free_energy: -38.3009904 + entropy: 161.4935888 + heat_capacity: 96.8432109 + +- temperature: 654.0000000 + free_energy: -38.6242743 + entropy: 161.7902260 + heat_capacity: 96.8606985 + +- temperature: 656.0000000 + free_energy: -38.9481507 + entropy: 162.0860105 + heat_capacity: 96.8780312 + +- temperature: 658.0000000 + free_energy: -39.2726178 + entropy: 162.3809472 + heat_capacity: 96.8952109 + +- temperature: 660.0000000 + free_energy: -39.5976739 + entropy: 162.6750407 + heat_capacity: 96.9122394 + +- temperature: 662.0000000 + free_energy: -39.9233174 + entropy: 162.9682957 + heat_capacity: 96.9291183 + +- temperature: 664.0000000 + free_energy: -40.2495466 + entropy: 163.2607167 + heat_capacity: 96.9458495 + +- temperature: 666.0000000 + free_energy: -40.5763597 + entropy: 163.5523083 + heat_capacity: 96.9624346 + +- temperature: 668.0000000 + free_energy: -40.9037552 + entropy: 163.8430752 + heat_capacity: 96.9788753 + +- temperature: 670.0000000 + free_energy: -41.2317315 + entropy: 164.1330217 + heat_capacity: 96.9951732 + +- temperature: 672.0000000 + free_energy: -41.5602868 + entropy: 164.4221523 + heat_capacity: 97.0113301 + +- temperature: 674.0000000 + free_energy: -41.8894195 + entropy: 164.7104715 + heat_capacity: 97.0273475 + +- temperature: 676.0000000 + free_energy: -42.2191281 + entropy: 164.9979837 + heat_capacity: 97.0432269 + +- temperature: 678.0000000 + free_energy: -42.5494109 + entropy: 165.2846933 + heat_capacity: 97.0589701 + +- temperature: 680.0000000 + free_energy: -42.8802664 + entropy: 165.5706045 + heat_capacity: 97.0745785 + +- temperature: 682.0000000 + free_energy: -43.2116928 + entropy: 165.8557216 + heat_capacity: 97.0900536 + +- temperature: 684.0000000 + free_energy: -43.5436887 + entropy: 166.1400490 + heat_capacity: 97.1053969 + +- temperature: 686.0000000 + free_energy: -43.8762525 + entropy: 166.4235908 + heat_capacity: 97.1206100 + +- temperature: 688.0000000 + free_energy: -44.2093826 + entropy: 166.7063513 + heat_capacity: 97.1356942 + +- temperature: 690.0000000 + free_energy: -44.5430774 + entropy: 166.9883346 + heat_capacity: 97.1506511 + +- temperature: 692.0000000 + free_energy: -44.8773354 + entropy: 167.2695449 + heat_capacity: 97.1654820 + +- temperature: 694.0000000 + free_energy: -45.2121551 + entropy: 167.5499862 + heat_capacity: 97.1801883 + +- temperature: 696.0000000 + free_energy: -45.5475348 + entropy: 167.8296626 + heat_capacity: 97.1947715 + +- temperature: 698.0000000 + free_energy: -45.8834732 + entropy: 168.1085782 + heat_capacity: 97.2092329 + +- temperature: 700.0000000 + free_energy: -46.2199686 + entropy: 168.3867369 + heat_capacity: 97.2235737 + +- temperature: 702.0000000 + free_energy: -46.5570196 + entropy: 168.6641428 + heat_capacity: 97.2377955 + +- temperature: 704.0000000 + free_energy: -46.8946247 + entropy: 168.9407997 + heat_capacity: 97.2518994 + +- temperature: 706.0000000 + free_energy: -47.2327823 + entropy: 169.2167117 + heat_capacity: 97.2658867 + +- temperature: 708.0000000 + free_energy: -47.5714911 + entropy: 169.4918825 + heat_capacity: 97.2797588 + +- temperature: 710.0000000 + free_energy: -47.9107494 + entropy: 169.7663161 + heat_capacity: 97.2935168 + +- temperature: 712.0000000 + free_energy: -48.2505558 + entropy: 170.0400163 + heat_capacity: 97.3071620 + +- temperature: 714.0000000 + free_energy: -48.5909090 + entropy: 170.3129868 + heat_capacity: 97.3206957 + +- temperature: 716.0000000 + free_energy: -48.9318073 + entropy: 170.5852315 + heat_capacity: 97.3341190 + +- temperature: 718.0000000 + free_energy: -49.2732494 + entropy: 170.8567541 + heat_capacity: 97.3474332 + +- temperature: 720.0000000 + free_energy: -49.6152338 + entropy: 171.1275583 + heat_capacity: 97.3606394 + +- temperature: 722.0000000 + free_energy: -49.9577592 + entropy: 171.3976478 + heat_capacity: 97.3737387 + +- temperature: 724.0000000 + free_energy: -50.3008240 + entropy: 171.6670262 + heat_capacity: 97.3867323 + +- temperature: 726.0000000 + free_energy: -50.6444268 + entropy: 171.9356972 + heat_capacity: 97.3996213 + +- temperature: 728.0000000 + free_energy: -50.9885663 + entropy: 172.2036644 + heat_capacity: 97.4124069 + +- temperature: 730.0000000 + free_energy: -51.3332410 + entropy: 172.4709314 + heat_capacity: 97.4250901 + +- temperature: 732.0000000 + free_energy: -51.6784495 + entropy: 172.7375017 + heat_capacity: 97.4376720 + +- temperature: 734.0000000 + free_energy: -52.0241905 + entropy: 173.0033789 + heat_capacity: 97.4501538 + +- temperature: 736.0000000 + free_energy: -52.3704626 + entropy: 173.2685664 + heat_capacity: 97.4625363 + +- temperature: 738.0000000 + free_energy: -52.7172643 + entropy: 173.5330677 + heat_capacity: 97.4748208 + +- temperature: 740.0000000 + free_energy: -53.0645944 + entropy: 173.7968863 + heat_capacity: 97.4870081 + +- temperature: 742.0000000 + free_energy: -53.4124514 + entropy: 174.0600257 + heat_capacity: 97.4990994 + +- temperature: 744.0000000 + free_energy: -53.7608341 + entropy: 174.3224891 + heat_capacity: 97.5110956 + +- temperature: 746.0000000 + free_energy: -54.1097409 + entropy: 174.5842800 + heat_capacity: 97.5229977 + +- temperature: 748.0000000 + free_energy: -54.4591707 + entropy: 174.8454017 + heat_capacity: 97.5348068 + +- temperature: 750.0000000 + free_energy: -54.8091221 + entropy: 175.1058576 + heat_capacity: 97.5465236 + +- temperature: 752.0000000 + free_energy: -55.1595937 + entropy: 175.3656509 + heat_capacity: 97.5581493 + +- temperature: 754.0000000 + free_energy: -55.5105843 + entropy: 175.6247850 + heat_capacity: 97.5696847 + +- temperature: 756.0000000 + free_energy: -55.8620924 + entropy: 175.8832631 + heat_capacity: 97.5811308 + +- temperature: 758.0000000 + free_energy: -56.2141169 + entropy: 176.1410884 + heat_capacity: 97.5924884 + +- temperature: 760.0000000 + free_energy: -56.5666563 + entropy: 176.3982641 + heat_capacity: 97.6037586 + +- temperature: 762.0000000 + free_energy: -56.9197095 + entropy: 176.6547934 + heat_capacity: 97.6149421 + +- temperature: 764.0000000 + free_energy: -57.2732751 + entropy: 176.9106795 + heat_capacity: 97.6260399 + +- temperature: 766.0000000 + free_energy: -57.6273518 + entropy: 177.1659255 + heat_capacity: 97.6370528 + +- temperature: 768.0000000 + free_energy: -57.9819384 + entropy: 177.4205346 + heat_capacity: 97.6479817 + +- temperature: 770.0000000 + free_energy: -58.3370335 + entropy: 177.6745098 + heat_capacity: 97.6588274 + +- temperature: 772.0000000 + free_energy: -58.6926360 + entropy: 177.9278542 + heat_capacity: 97.6695908 + +- temperature: 774.0000000 + free_energy: -59.0487445 + entropy: 178.1805709 + heat_capacity: 97.6802727 + +- temperature: 776.0000000 + free_energy: -59.4053579 + entropy: 178.4326628 + heat_capacity: 97.6908738 + +- temperature: 778.0000000 + free_energy: -59.7624748 + entropy: 178.6841331 + heat_capacity: 97.7013952 + +- temperature: 780.0000000 + free_energy: -60.1200940 + entropy: 178.9349846 + heat_capacity: 97.7118374 + +- temperature: 782.0000000 + free_energy: -60.4782143 + entropy: 179.1852204 + heat_capacity: 97.7222013 + +- temperature: 784.0000000 + free_energy: -60.8368344 + entropy: 179.4348434 + heat_capacity: 97.7324877 + +- temperature: 786.0000000 + free_energy: -61.1959532 + entropy: 179.6838565 + heat_capacity: 97.7426973 + +- temperature: 788.0000000 + free_energy: -61.5555695 + entropy: 179.9322627 + heat_capacity: 97.7528310 + +- temperature: 790.0000000 + free_energy: -61.9156819 + entropy: 180.1800648 + heat_capacity: 97.7628894 + +- temperature: 792.0000000 + free_energy: -62.2762893 + entropy: 180.4272656 + heat_capacity: 97.7728733 + +- temperature: 794.0000000 + free_energy: -62.6373906 + entropy: 180.6738681 + heat_capacity: 97.7827834 + +- temperature: 796.0000000 + free_energy: -62.9989844 + entropy: 180.9198750 + heat_capacity: 97.7926204 + +- temperature: 798.0000000 + free_energy: -63.3610697 + entropy: 181.1652892 + heat_capacity: 97.8023851 + +- temperature: 800.0000000 + free_energy: -63.7236452 + entropy: 181.4101135 + heat_capacity: 97.8120782 + +- temperature: 802.0000000 + free_energy: -64.0867097 + entropy: 181.6543505 + heat_capacity: 97.8217003 + +- temperature: 804.0000000 + free_energy: -64.4502622 + entropy: 181.8980032 + heat_capacity: 97.8312521 + +- temperature: 806.0000000 + free_energy: -64.8143014 + entropy: 182.1410741 + heat_capacity: 97.8407344 + +- temperature: 808.0000000 + free_energy: -65.1788261 + entropy: 182.3835660 + heat_capacity: 97.8501477 + +- temperature: 810.0000000 + free_energy: -65.5438352 + entropy: 182.6254817 + heat_capacity: 97.8594928 + +- temperature: 812.0000000 + free_energy: -65.9093276 + entropy: 182.8668237 + heat_capacity: 97.8687703 + +- temperature: 814.0000000 + free_energy: -66.2753021 + entropy: 183.1075947 + heat_capacity: 97.8779809 + +- temperature: 816.0000000 + free_energy: -66.6417576 + entropy: 183.3477974 + heat_capacity: 97.8871251 + +- temperature: 818.0000000 + free_energy: -67.0086930 + entropy: 183.5874344 + heat_capacity: 97.8962037 + +- temperature: 820.0000000 + free_energy: -67.3761070 + entropy: 183.8265083 + heat_capacity: 97.9052172 + +- temperature: 822.0000000 + free_energy: -67.7439986 + entropy: 184.0650217 + heat_capacity: 97.9141663 + +- temperature: 824.0000000 + free_energy: -68.1123667 + entropy: 184.3029771 + heat_capacity: 97.9230516 + +- temperature: 826.0000000 + free_energy: -68.4812102 + entropy: 184.5403772 + heat_capacity: 97.9318736 + +- temperature: 828.0000000 + free_energy: -68.8505279 + entropy: 184.7772243 + heat_capacity: 97.9406330 + +- temperature: 830.0000000 + free_energy: -69.2203187 + entropy: 185.0135212 + heat_capacity: 97.9493304 + +- temperature: 832.0000000 + free_energy: -69.5905816 + entropy: 185.2492701 + heat_capacity: 97.9579663 + +- temperature: 834.0000000 + free_energy: -69.9613154 + entropy: 185.4844738 + heat_capacity: 97.9665414 + +- temperature: 836.0000000 + free_energy: -70.3325191 + entropy: 185.7191345 + heat_capacity: 97.9750561 + +- temperature: 838.0000000 + free_energy: -70.7041916 + entropy: 185.9532547 + heat_capacity: 97.9835111 + +- temperature: 840.0000000 + free_energy: -71.0763318 + entropy: 186.1868370 + heat_capacity: 97.9919068 + +- temperature: 842.0000000 + free_energy: -71.4489386 + entropy: 186.4198837 + heat_capacity: 98.0002440 + +- temperature: 844.0000000 + free_energy: -71.8220109 + entropy: 186.6523972 + heat_capacity: 98.0085230 + +- temperature: 846.0000000 + free_energy: -72.1955478 + entropy: 186.8843798 + heat_capacity: 98.0167444 + +- temperature: 848.0000000 + free_energy: -72.5695481 + entropy: 187.1158341 + heat_capacity: 98.0249088 + +- temperature: 850.0000000 + free_energy: -72.9440108 + entropy: 187.3467623 + heat_capacity: 98.0330167 + +- temperature: 852.0000000 + free_energy: -73.3189348 + entropy: 187.5771667 + heat_capacity: 98.0410686 + +- temperature: 854.0000000 + free_energy: -73.6943191 + entropy: 187.8070497 + heat_capacity: 98.0490650 + +- temperature: 856.0000000 + free_energy: -74.0701627 + entropy: 188.0364137 + heat_capacity: 98.0570064 + +- temperature: 858.0000000 + free_energy: -74.4464644 + entropy: 188.2652608 + heat_capacity: 98.0648934 + +- temperature: 860.0000000 + free_energy: -74.8232234 + entropy: 188.4935934 + heat_capacity: 98.0727263 + +- temperature: 862.0000000 + free_energy: -75.2004385 + entropy: 188.7214138 + heat_capacity: 98.0805058 + +- temperature: 864.0000000 + free_energy: -75.5781087 + entropy: 188.9487241 + heat_capacity: 98.0882323 + +- temperature: 866.0000000 + free_energy: -75.9562330 + entropy: 189.1755267 + heat_capacity: 98.0959062 + +- temperature: 868.0000000 + free_energy: -76.3348104 + entropy: 189.4018237 + heat_capacity: 98.1035281 + +- temperature: 870.0000000 + free_energy: -76.7138400 + entropy: 189.6276174 + heat_capacity: 98.1110983 + +- temperature: 872.0000000 + free_energy: -77.0933206 + entropy: 189.8529100 + heat_capacity: 98.1186175 + +- temperature: 874.0000000 + free_energy: -77.4732513 + entropy: 190.0777036 + heat_capacity: 98.1260859 + +- temperature: 876.0000000 + free_energy: -77.8536311 + entropy: 190.3020003 + heat_capacity: 98.1335042 + +- temperature: 878.0000000 + free_energy: -78.2344590 + entropy: 190.5258025 + heat_capacity: 98.1408727 + +- temperature: 880.0000000 + free_energy: -78.6157339 + entropy: 190.7491121 + heat_capacity: 98.1481918 + +- temperature: 882.0000000 + free_energy: -78.9974551 + entropy: 190.9719313 + heat_capacity: 98.1554621 + +- temperature: 884.0000000 + free_energy: -79.3796213 + entropy: 191.1942623 + heat_capacity: 98.1626839 + +- temperature: 886.0000000 + free_energy: -79.7622318 + entropy: 191.4161071 + heat_capacity: 98.1698576 + +- temperature: 888.0000000 + free_energy: -80.1452855 + entropy: 191.6374678 + heat_capacity: 98.1769838 + +- temperature: 890.0000000 + free_energy: -80.5287813 + entropy: 191.8583464 + heat_capacity: 98.1840628 + +- temperature: 892.0000000 + free_energy: -80.9127185 + entropy: 192.0787451 + heat_capacity: 98.1910949 + +- temperature: 894.0000000 + free_energy: -81.2970960 + entropy: 192.2986659 + heat_capacity: 98.1980808 + +- temperature: 896.0000000 + free_energy: -81.6819129 + entropy: 192.5181108 + heat_capacity: 98.2050206 + +- temperature: 898.0000000 + free_energy: -82.0671681 + entropy: 192.7370818 + heat_capacity: 98.2119149 + +- temperature: 900.0000000 + free_energy: -82.4528609 + entropy: 192.9555810 + heat_capacity: 98.2187640 + +- temperature: 902.0000000 + free_energy: -82.8389901 + entropy: 193.1736104 + heat_capacity: 98.2255684 + +- temperature: 904.0000000 + free_energy: -83.2255550 + entropy: 193.3911718 + heat_capacity: 98.2323284 + +- temperature: 906.0000000 + free_energy: -83.6125545 + entropy: 193.6082673 + heat_capacity: 98.2390443 + +- temperature: 908.0000000 + free_energy: -83.9999878 + entropy: 193.8248989 + heat_capacity: 98.2457167 + +- temperature: 910.0000000 + free_energy: -84.3878538 + entropy: 194.0410685 + heat_capacity: 98.2523458 + +- temperature: 912.0000000 + free_energy: -84.7761517 + entropy: 194.2567780 + heat_capacity: 98.2589320 + +- temperature: 914.0000000 + free_energy: -85.1648806 + entropy: 194.4720294 + heat_capacity: 98.2654757 + +- temperature: 916.0000000 + free_energy: -85.5540395 + entropy: 194.6868245 + heat_capacity: 98.2719773 + +- temperature: 918.0000000 + free_energy: -85.9436276 + entropy: 194.9011653 + heat_capacity: 98.2784371 + +- temperature: 920.0000000 + free_energy: -86.3336439 + entropy: 195.1150536 + heat_capacity: 98.2848555 + +- temperature: 922.0000000 + free_energy: -86.7240875 + entropy: 195.3284913 + heat_capacity: 98.2912327 + +- temperature: 924.0000000 + free_energy: -87.1149576 + entropy: 195.5414804 + heat_capacity: 98.2975693 + +- temperature: 926.0000000 + free_energy: -87.5062532 + entropy: 195.7540226 + heat_capacity: 98.3038655 + +- temperature: 928.0000000 + free_energy: -87.8979734 + entropy: 195.9661197 + heat_capacity: 98.3101216 + +- temperature: 930.0000000 + free_energy: -88.2901173 + entropy: 196.1777737 + heat_capacity: 98.3163380 + +- temperature: 932.0000000 + free_energy: -88.6826842 + entropy: 196.3889863 + heat_capacity: 98.3225151 + +- temperature: 934.0000000 + free_energy: -89.0756730 + entropy: 196.5997593 + heat_capacity: 98.3286531 + +- temperature: 936.0000000 + free_energy: -89.4690829 + entropy: 196.8100946 + heat_capacity: 98.3347524 + +- temperature: 938.0000000 + free_energy: -89.8629131 + entropy: 197.0199939 + heat_capacity: 98.3408133 + +- temperature: 940.0000000 + free_energy: -90.2571626 + entropy: 197.2294590 + heat_capacity: 98.3468361 + +- temperature: 942.0000000 + free_energy: -90.6518306 + entropy: 197.4384917 + heat_capacity: 98.3528212 + +- temperature: 944.0000000 + free_energy: -91.0469163 + entropy: 197.6470937 + heat_capacity: 98.3587689 + +- temperature: 946.0000000 + free_energy: -91.4424187 + entropy: 197.8552667 + heat_capacity: 98.3646794 + +- temperature: 948.0000000 + free_energy: -91.8383371 + entropy: 198.0630125 + heat_capacity: 98.3705531 + +- temperature: 950.0000000 + free_energy: -92.2346705 + entropy: 198.2703329 + heat_capacity: 98.3763903 + +- temperature: 952.0000000 + free_energy: -92.6314181 + entropy: 198.4772295 + heat_capacity: 98.3821912 + +- temperature: 954.0000000 + free_energy: -93.0285791 + entropy: 198.6837040 + heat_capacity: 98.3879563 + +- temperature: 956.0000000 + free_energy: -93.4261526 + entropy: 198.8897582 + heat_capacity: 98.3936857 + +- temperature: 958.0000000 + free_energy: -93.8241379 + entropy: 199.0953936 + heat_capacity: 98.3993798 + +- temperature: 960.0000000 + free_energy: -94.2225339 + entropy: 199.3006121 + heat_capacity: 98.4050388 + +- temperature: 962.0000000 + free_energy: -94.6213400 + entropy: 199.5054152 + heat_capacity: 98.4106631 + +- temperature: 964.0000000 + free_energy: -95.0205553 + entropy: 199.7098046 + heat_capacity: 98.4162529 + +- temperature: 966.0000000 + free_energy: -95.4201790 + entropy: 199.9137819 + heat_capacity: 98.4218086 + +- temperature: 968.0000000 + free_energy: -95.8202102 + entropy: 200.1173488 + heat_capacity: 98.4273303 + +- temperature: 970.0000000 + free_energy: -96.2206481 + entropy: 200.3205070 + heat_capacity: 98.4328183 + +- temperature: 972.0000000 + free_energy: -96.6214919 + entropy: 200.5232579 + heat_capacity: 98.4382730 + +- temperature: 974.0000000 + free_energy: -97.0227409 + entropy: 200.7256033 + heat_capacity: 98.4436946 + +- temperature: 976.0000000 + free_energy: -97.4243941 + entropy: 200.9275447 + heat_capacity: 98.4490834 + +- temperature: 978.0000000 + free_energy: -97.8264508 + entropy: 201.1290837 + heat_capacity: 98.4544396 + +- temperature: 980.0000000 + free_energy: -98.2289102 + entropy: 201.3302218 + heat_capacity: 98.4597634 + +- temperature: 982.0000000 + free_energy: -98.6317714 + entropy: 201.5309608 + heat_capacity: 98.4650553 + +- temperature: 984.0000000 + free_energy: -99.0350337 + entropy: 201.7313020 + heat_capacity: 98.4703153 + +- temperature: 986.0000000 + free_energy: -99.4386963 + entropy: 201.9312471 + heat_capacity: 98.4755438 + +- temperature: 988.0000000 + free_energy: -99.8427585 + entropy: 202.1307976 + heat_capacity: 98.4807410 + +- temperature: 990.0000000 + free_energy: -100.2472193 + entropy: 202.3299551 + heat_capacity: 98.4859071 + +- temperature: 992.0000000 + free_energy: -100.6520780 + entropy: 202.5287210 + heat_capacity: 98.4910425 + +- temperature: 994.0000000 + free_energy: -101.0573339 + entropy: 202.7270969 + heat_capacity: 98.4961473 + +- temperature: 996.0000000 + free_energy: -101.4629861 + entropy: 202.9250843 + heat_capacity: 98.5012218 + +- temperature: 998.0000000 + free_energy: -101.8690340 + entropy: 203.1226846 + heat_capacity: 98.5062662 + +- temperature: 1000.0000000 + free_energy: -102.2754766 + entropy: 203.3198994 + heat_capacity: 98.5112808 + +- temperature: 1002.0000000 + free_energy: -102.6823133 + entropy: 203.5167302 + heat_capacity: 98.5162657 + +- temperature: 1004.0000000 + free_energy: -103.0895433 + entropy: 203.7131784 + heat_capacity: 98.5212213 + +- temperature: 1006.0000000 + free_energy: -103.4971658 + entropy: 203.9092455 + heat_capacity: 98.5261478 + +- temperature: 1008.0000000 + free_energy: -103.9051800 + entropy: 204.1049330 + heat_capacity: 98.5310453 + +- temperature: 1010.0000000 + free_energy: -104.3135853 + entropy: 204.3002422 + heat_capacity: 98.5359142 + +- temperature: 1012.0000000 + free_energy: -104.7223807 + entropy: 204.4951747 + heat_capacity: 98.5407546 + +- temperature: 1014.0000000 + free_energy: -105.1315657 + entropy: 204.6897319 + heat_capacity: 98.5455667 + +- temperature: 1016.0000000 + free_energy: -105.5411394 + entropy: 204.8839151 + heat_capacity: 98.5503508 + +- temperature: 1018.0000000 + free_energy: -105.9511011 + entropy: 205.0777258 + heat_capacity: 98.5551071 + +- temperature: 1020.0000000 + free_energy: -106.3614501 + entropy: 205.2711655 + heat_capacity: 98.5598358 + +- temperature: 1022.0000000 + free_energy: -106.7721855 + entropy: 205.4642355 + heat_capacity: 98.5645371 + +- temperature: 1024.0000000 + free_energy: -107.1833068 + entropy: 205.6569371 + heat_capacity: 98.5692113 + +- temperature: 1026.0000000 + free_energy: -107.5948130 + entropy: 205.8492719 + heat_capacity: 98.5738585 + +- temperature: 1028.0000000 + free_energy: -108.0067036 + entropy: 206.0412411 + heat_capacity: 98.5784789 + +- temperature: 1030.0000000 + free_energy: -108.4189778 + entropy: 206.2328462 + heat_capacity: 98.5830728 + +- temperature: 1032.0000000 + free_energy: -108.8316348 + entropy: 206.4240885 + heat_capacity: 98.5876403 + +- temperature: 1034.0000000 + free_energy: -109.2446739 + entropy: 206.6149693 + heat_capacity: 98.5921816 + +- temperature: 1036.0000000 + free_energy: -109.6580944 + entropy: 206.8054900 + heat_capacity: 98.5966970 + +- temperature: 1038.0000000 + free_energy: -110.0718956 + entropy: 206.9956520 + heat_capacity: 98.6011867 + +- temperature: 1040.0000000 + free_energy: -110.4860768 + entropy: 207.1854565 + heat_capacity: 98.6056508 + +- temperature: 1042.0000000 + free_energy: -110.9006372 + entropy: 207.3749049 + heat_capacity: 98.6100895 + +- temperature: 1044.0000000 + free_energy: -111.3155761 + entropy: 207.5639985 + heat_capacity: 98.6145031 + +- temperature: 1046.0000000 + free_energy: -111.7308929 + entropy: 207.7527387 + heat_capacity: 98.6188916 + +- temperature: 1048.0000000 + free_energy: -112.1465869 + entropy: 207.9411267 + heat_capacity: 98.6232554 + +- temperature: 1050.0000000 + free_energy: -112.5626572 + entropy: 208.1291638 + heat_capacity: 98.6275945 + +- temperature: 1052.0000000 + free_energy: -112.9791033 + entropy: 208.3168513 + heat_capacity: 98.6319092 + +- temperature: 1054.0000000 + free_energy: -113.3959244 + entropy: 208.5041905 + heat_capacity: 98.6361997 + +- temperature: 1056.0000000 + free_energy: -113.8131198 + entropy: 208.6911826 + heat_capacity: 98.6404661 + +- temperature: 1058.0000000 + free_energy: -114.2306889 + entropy: 208.8778290 + heat_capacity: 98.6447086 + +- temperature: 1060.0000000 + free_energy: -114.6486309 + entropy: 209.0641309 + heat_capacity: 98.6489274 + +- temperature: 1062.0000000 + free_energy: -115.0669452 + entropy: 209.2500895 + heat_capacity: 98.6531227 + +- temperature: 1064.0000000 + free_energy: -115.4856310 + entropy: 209.4357062 + heat_capacity: 98.6572946 + +- temperature: 1066.0000000 + free_energy: -115.9046878 + entropy: 209.6209820 + heat_capacity: 98.6614433 + +- temperature: 1068.0000000 + free_energy: -116.3241147 + entropy: 209.8059184 + heat_capacity: 98.6655690 + +- temperature: 1070.0000000 + free_energy: -116.7439112 + entropy: 209.9905164 + heat_capacity: 98.6696719 + +- temperature: 1072.0000000 + free_energy: -117.1640766 + entropy: 210.1747774 + heat_capacity: 98.6737521 + +- temperature: 1074.0000000 + free_energy: -117.5846101 + entropy: 210.3587024 + heat_capacity: 98.6778097 + +- temperature: 1076.0000000 + free_energy: -118.0055112 + entropy: 210.5422929 + heat_capacity: 98.6818451 + +- temperature: 1078.0000000 + free_energy: -118.4267791 + entropy: 210.7255499 + heat_capacity: 98.6858582 + +- temperature: 1080.0000000 + free_energy: -118.8484131 + entropy: 210.9084746 + heat_capacity: 98.6898493 + +- temperature: 1082.0000000 + free_energy: -119.2704127 + entropy: 211.0910682 + heat_capacity: 98.6938185 + +- temperature: 1084.0000000 + free_energy: -119.6927772 + entropy: 211.2733320 + heat_capacity: 98.6977661 + +- temperature: 1086.0000000 + free_energy: -120.1155058 + entropy: 211.4552670 + heat_capacity: 98.7016921 + +- temperature: 1088.0000000 + free_energy: -120.5385980 + entropy: 211.6368745 + heat_capacity: 98.7055967 + +- temperature: 1090.0000000 + free_energy: -120.9620531 + entropy: 211.8181556 + heat_capacity: 98.7094801 + +- temperature: 1092.0000000 + free_energy: -121.3858704 + entropy: 211.9991115 + heat_capacity: 98.7133424 + +- temperature: 1094.0000000 + free_energy: -121.8100494 + entropy: 212.1797433 + heat_capacity: 98.7171837 + +- temperature: 1096.0000000 + free_energy: -122.2345892 + entropy: 212.3600522 + heat_capacity: 98.7210043 + +- temperature: 1098.0000000 + free_energy: -122.6594893 + entropy: 212.5400393 + heat_capacity: 98.7248043 + +- temperature: 1100.0000000 + free_energy: -123.0847491 + entropy: 212.7197058 + heat_capacity: 98.7285838 + +- temperature: 1102.0000000 + free_energy: -123.5103680 + entropy: 212.8990527 + heat_capacity: 98.7323429 + +- temperature: 1104.0000000 + free_energy: -123.9363451 + entropy: 213.0780813 + heat_capacity: 98.7360818 + +- temperature: 1106.0000000 + free_energy: -124.3626801 + entropy: 213.2567925 + heat_capacity: 98.7398007 + +- temperature: 1108.0000000 + free_energy: -124.7893721 + entropy: 213.4351876 + heat_capacity: 98.7434997 + +- temperature: 1110.0000000 + free_energy: -125.2164206 + entropy: 213.6132676 + heat_capacity: 98.7471790 + +- temperature: 1112.0000000 + free_energy: -125.6438250 + entropy: 213.7910337 + heat_capacity: 98.7508386 + +- temperature: 1114.0000000 + free_energy: -126.0715845 + entropy: 213.9684868 + heat_capacity: 98.7544787 + +- temperature: 1116.0000000 + free_energy: -126.4996987 + entropy: 214.1456282 + heat_capacity: 98.7580995 + +- temperature: 1118.0000000 + free_energy: -126.9281668 + entropy: 214.3224589 + heat_capacity: 98.7617010 + +- temperature: 1120.0000000 + free_energy: -127.3569883 + entropy: 214.4989799 + heat_capacity: 98.7652835 + +- temperature: 1122.0000000 + free_energy: -127.7861626 + entropy: 214.6751924 + heat_capacity: 98.7688471 + +- temperature: 1124.0000000 + free_energy: -128.2156889 + entropy: 214.8510974 + heat_capacity: 98.7723919 + +- temperature: 1126.0000000 + free_energy: -128.6455667 + entropy: 215.0266959 + heat_capacity: 98.7759179 + +- temperature: 1128.0000000 + free_energy: -129.0757955 + entropy: 215.2019891 + heat_capacity: 98.7794255 + +- temperature: 1130.0000000 + free_energy: -129.5063745 + entropy: 215.3769779 + heat_capacity: 98.7829146 + +- temperature: 1132.0000000 + free_energy: -129.9373032 + entropy: 215.5516635 + heat_capacity: 98.7863854 + +- temperature: 1134.0000000 + free_energy: -130.3685810 + entropy: 215.7260468 + heat_capacity: 98.7898381 + +- temperature: 1136.0000000 + free_energy: -130.8002072 + entropy: 215.9001289 + heat_capacity: 98.7932727 + +- temperature: 1138.0000000 + free_energy: -131.2321813 + entropy: 216.0739108 + heat_capacity: 98.7966894 + +- temperature: 1140.0000000 + free_energy: -131.6645026 + entropy: 216.2473935 + heat_capacity: 98.8000884 + +- temperature: 1142.0000000 + free_energy: -132.0971706 + entropy: 216.4205781 + heat_capacity: 98.8034697 + +- temperature: 1144.0000000 + free_energy: -132.5301847 + entropy: 216.5934655 + heat_capacity: 98.8068334 + +- temperature: 1146.0000000 + free_energy: -132.9635443 + entropy: 216.7660568 + heat_capacity: 98.8101797 + +- temperature: 1148.0000000 + free_energy: -133.3972488 + entropy: 216.9383530 + heat_capacity: 98.8135087 + +- temperature: 1150.0000000 + free_energy: -133.8312975 + entropy: 217.1103551 + heat_capacity: 98.8168206 + +- temperature: 1152.0000000 + free_energy: -134.2656900 + entropy: 217.2820640 + heat_capacity: 98.8201154 + +- temperature: 1154.0000000 + free_energy: -134.7004256 + entropy: 217.4534808 + heat_capacity: 98.8233932 + +- temperature: 1156.0000000 + free_energy: -135.1355037 + entropy: 217.6246065 + heat_capacity: 98.8266542 + +- temperature: 1158.0000000 + free_energy: -135.5709238 + entropy: 217.7954419 + heat_capacity: 98.8298985 + +- temperature: 1160.0000000 + free_energy: -136.0066853 + entropy: 217.9659881 + heat_capacity: 98.8331262 + +- temperature: 1162.0000000 + free_energy: -136.4427876 + entropy: 218.1362461 + heat_capacity: 98.8363374 + +- temperature: 1164.0000000 + free_energy: -136.8792301 + entropy: 218.3062168 + heat_capacity: 98.8395322 + +- temperature: 1166.0000000 + free_energy: -137.3160123 + entropy: 218.4759012 + heat_capacity: 98.8427107 + +- temperature: 1168.0000000 + free_energy: -137.7531335 + entropy: 218.6453002 + heat_capacity: 98.8458731 + +- temperature: 1170.0000000 + free_energy: -138.1905933 + entropy: 218.8144148 + heat_capacity: 98.8490195 + +- temperature: 1172.0000000 + free_energy: -138.6283910 + entropy: 218.9832459 + heat_capacity: 98.8521499 + +- temperature: 1174.0000000 + free_energy: -139.0665261 + entropy: 219.1517944 + heat_capacity: 98.8552645 + +- temperature: 1176.0000000 + free_energy: -139.5049980 + entropy: 219.3200614 + heat_capacity: 98.8583633 + +- temperature: 1178.0000000 + free_energy: -139.9438061 + entropy: 219.4880477 + heat_capacity: 98.8614466 + +- temperature: 1180.0000000 + free_energy: -140.3829500 + entropy: 219.6557542 + heat_capacity: 98.8645143 + +- temperature: 1182.0000000 + free_energy: -140.8224289 + entropy: 219.8231819 + heat_capacity: 98.8675666 + +- temperature: 1184.0000000 + free_energy: -141.2622425 + entropy: 219.9903317 + heat_capacity: 98.8706036 + +- temperature: 1186.0000000 + free_energy: -141.7023901 + entropy: 220.1572045 + heat_capacity: 98.8736254 + +- temperature: 1188.0000000 + free_energy: -142.1428711 + entropy: 220.3238013 + heat_capacity: 98.8766320 + +- temperature: 1190.0000000 + free_energy: -142.5836851 + entropy: 220.4901228 + heat_capacity: 98.8796237 + +- temperature: 1192.0000000 + free_energy: -143.0248315 + entropy: 220.6561700 + heat_capacity: 98.8826005 + +- temperature: 1194.0000000 + free_energy: -143.4663096 + entropy: 220.8219439 + heat_capacity: 98.8855625 + +- temperature: 1196.0000000 + free_energy: -143.9081190 + entropy: 220.9874452 + heat_capacity: 98.8885097 + +- temperature: 1198.0000000 + free_energy: -144.3502592 + entropy: 221.1526750 + heat_capacity: 98.8914423 + +- temperature: 1200.0000000 + free_energy: -144.7927296 + entropy: 221.3176340 + heat_capacity: 98.8943605 + +- temperature: 1202.0000000 + free_energy: -145.2355296 + entropy: 221.4823231 + heat_capacity: 98.8972642 + +- temperature: 1204.0000000 + free_energy: -145.6786587 + entropy: 221.6467433 + heat_capacity: 98.9001535 + +- temperature: 1206.0000000 + free_energy: -146.1221164 + entropy: 221.8108954 + heat_capacity: 98.9030287 + +- temperature: 1208.0000000 + free_energy: -146.5659021 + entropy: 221.9747802 + heat_capacity: 98.9058897 + +- temperature: 1210.0000000 + free_energy: -147.0100153 + entropy: 222.1383986 + heat_capacity: 98.9087367 + +- temperature: 1212.0000000 + free_energy: -147.4544555 + entropy: 222.3017515 + heat_capacity: 98.9115697 + +- temperature: 1214.0000000 + free_energy: -147.8992221 + entropy: 222.4648397 + heat_capacity: 98.9143888 + +- temperature: 1216.0000000 + free_energy: -148.3443147 + entropy: 222.6276641 + heat_capacity: 98.9171941 + +- temperature: 1218.0000000 + free_energy: -148.7897326 + entropy: 222.7902255 + heat_capacity: 98.9199858 + +- temperature: 1220.0000000 + free_energy: -149.2354754 + entropy: 222.9525248 + heat_capacity: 98.9227639 + +- temperature: 1222.0000000 + free_energy: -149.6815425 + entropy: 223.1145627 + heat_capacity: 98.9255285 + +- temperature: 1224.0000000 + free_energy: -150.1279335 + entropy: 223.2763402 + heat_capacity: 98.9282796 + +- temperature: 1226.0000000 + free_energy: -150.5746477 + entropy: 223.4378580 + heat_capacity: 98.9310174 + +- temperature: 1228.0000000 + free_energy: -151.0216847 + entropy: 223.5991170 + heat_capacity: 98.9337420 + +- temperature: 1230.0000000 + free_energy: -151.4690440 + entropy: 223.7601180 + heat_capacity: 98.9364534 + +- temperature: 1232.0000000 + free_energy: -151.9167250 + entropy: 223.9208619 + heat_capacity: 98.9391517 + +- temperature: 1234.0000000 + free_energy: -152.3647273 + entropy: 224.0813493 + heat_capacity: 98.9418371 + +- temperature: 1236.0000000 + free_energy: -152.8130503 + entropy: 224.2415812 + heat_capacity: 98.9445095 + +- temperature: 1238.0000000 + free_energy: -153.2616935 + entropy: 224.4015584 + heat_capacity: 98.9471691 + +- temperature: 1240.0000000 + free_energy: -153.7106563 + entropy: 224.5612815 + heat_capacity: 98.9498159 + +- temperature: 1242.0000000 + free_energy: -154.1599384 + entropy: 224.7207516 + heat_capacity: 98.9524501 + +- temperature: 1244.0000000 + free_energy: -154.6095392 + entropy: 224.8799692 + heat_capacity: 98.9550717 + +- temperature: 1246.0000000 + free_energy: -155.0594581 + entropy: 225.0389354 + heat_capacity: 98.9576807 + +- temperature: 1248.0000000 + free_energy: -155.5096947 + entropy: 225.1976507 + heat_capacity: 98.9602774 + +- temperature: 1250.0000000 + free_energy: -155.9602486 + entropy: 225.3561160 + heat_capacity: 98.9628617 + +- temperature: 1252.0000000 + free_energy: -156.4111190 + entropy: 225.5143321 + heat_capacity: 98.9654337 + +- temperature: 1254.0000000 + free_energy: -156.8623057 + entropy: 225.6722997 + heat_capacity: 98.9679935 + +- temperature: 1256.0000000 + free_energy: -157.3138081 + entropy: 225.8300197 + heat_capacity: 98.9705413 + +- temperature: 1258.0000000 + free_energy: -157.7656256 + entropy: 225.9874928 + heat_capacity: 98.9730769 + +- temperature: 1260.0000000 + free_energy: -158.2177579 + entropy: 226.1447197 + heat_capacity: 98.9756007 + +- temperature: 1262.0000000 + free_energy: -158.6702043 + entropy: 226.3017013 + heat_capacity: 98.9781125 + +- temperature: 1264.0000000 + free_energy: -159.1229645 + entropy: 226.4584383 + heat_capacity: 98.9806125 + +- temperature: 1266.0000000 + free_energy: -159.5760379 + entropy: 226.6149313 + heat_capacity: 98.9831008 + +- temperature: 1268.0000000 + free_energy: -160.0294241 + entropy: 226.7711813 + heat_capacity: 98.9855774 + +- temperature: 1270.0000000 + free_energy: -160.4831225 + entropy: 226.9271889 + heat_capacity: 98.9880424 + +- temperature: 1272.0000000 + free_energy: -160.9371327 + entropy: 227.0829549 + heat_capacity: 98.9904959 + +- temperature: 1274.0000000 + free_energy: -161.3914542 + entropy: 227.2384801 + heat_capacity: 98.9929379 + +- temperature: 1276.0000000 + free_energy: -161.8460864 + entropy: 227.3937650 + heat_capacity: 98.9953685 + +- temperature: 1278.0000000 + free_energy: -162.3010291 + entropy: 227.5488106 + heat_capacity: 98.9977879 + +- temperature: 1280.0000000 + free_energy: -162.7562815 + entropy: 227.7036175 + heat_capacity: 99.0001960 + +- temperature: 1282.0000000 + free_energy: -163.2118434 + entropy: 227.8581865 + heat_capacity: 99.0025929 + +- temperature: 1284.0000000 + free_energy: -163.6677141 + entropy: 228.0125182 + heat_capacity: 99.0049787 + +- temperature: 1286.0000000 + free_energy: -164.1238933 + entropy: 228.1666134 + heat_capacity: 99.0073535 + +- temperature: 1288.0000000 + free_energy: -164.5803804 + entropy: 228.3204729 + heat_capacity: 99.0097174 + +- temperature: 1290.0000000 + free_energy: -165.0371750 + entropy: 228.4740973 + heat_capacity: 99.0120703 + +- temperature: 1292.0000000 + free_energy: -165.4942766 + entropy: 228.6274873 + heat_capacity: 99.0144124 + +- temperature: 1294.0000000 + free_energy: -165.9516848 + entropy: 228.7806437 + heat_capacity: 99.0167437 + +- temperature: 1296.0000000 + free_energy: -166.4093991 + entropy: 228.9335671 + heat_capacity: 99.0190643 + +- temperature: 1298.0000000 + free_energy: -166.8674189 + entropy: 229.0862583 + heat_capacity: 99.0213743 + +- temperature: 1300.0000000 + free_energy: -167.3257439 + entropy: 229.2387179 + heat_capacity: 99.0236738 + +- temperature: 1302.0000000 + free_energy: -167.7843736 + entropy: 229.3909467 + heat_capacity: 99.0259627 + +- temperature: 1304.0000000 + free_energy: -168.2433076 + entropy: 229.5429454 + heat_capacity: 99.0282412 + +- temperature: 1306.0000000 + free_energy: -168.7025453 + entropy: 229.6947146 + heat_capacity: 99.0305093 + +- temperature: 1308.0000000 + free_energy: -169.1620863 + entropy: 229.8462550 + heat_capacity: 99.0327670 + +- temperature: 1310.0000000 + free_energy: -169.6219301 + entropy: 229.9975673 + heat_capacity: 99.0350146 + +- temperature: 1312.0000000 + free_energy: -170.0820764 + entropy: 230.1486522 + heat_capacity: 99.0372519 + +- temperature: 1314.0000000 + free_energy: -170.5425246 + entropy: 230.2995104 + heat_capacity: 99.0394791 + +- temperature: 1316.0000000 + free_energy: -171.0032743 + entropy: 230.4501425 + heat_capacity: 99.0416962 + +- temperature: 1318.0000000 + free_energy: -171.4643250 + entropy: 230.6005492 + heat_capacity: 99.0439034 + +- temperature: 1320.0000000 + free_energy: -171.9256763 + entropy: 230.7507312 + heat_capacity: 99.0461006 + +- temperature: 1322.0000000 + free_energy: -172.3873278 + entropy: 230.9006891 + heat_capacity: 99.0482878 + +- temperature: 1324.0000000 + free_energy: -172.8492789 + entropy: 231.0504237 + heat_capacity: 99.0504653 + +- temperature: 1326.0000000 + free_energy: -173.3115293 + entropy: 231.1999355 + heat_capacity: 99.0526330 + +- temperature: 1328.0000000 + free_energy: -173.7740785 + entropy: 231.3492252 + heat_capacity: 99.0547910 + +- temperature: 1330.0000000 + free_energy: -174.2369261 + entropy: 231.4982935 + heat_capacity: 99.0569393 + +- temperature: 1332.0000000 + free_energy: -174.7000716 + entropy: 231.6471410 + heat_capacity: 99.0590780 + +- temperature: 1334.0000000 + free_energy: -175.1635145 + entropy: 231.7957684 + heat_capacity: 99.0612072 + +- temperature: 1336.0000000 + free_energy: -175.6272545 + entropy: 231.9441763 + heat_capacity: 99.0633269 + +- temperature: 1338.0000000 + free_energy: -176.0912911 + entropy: 232.0923654 + heat_capacity: 99.0654372 + +- temperature: 1340.0000000 + free_energy: -176.5556238 + entropy: 232.2403363 + heat_capacity: 99.0675381 + +- temperature: 1342.0000000 + free_energy: -177.0202523 + entropy: 232.3880896 + heat_capacity: 99.0696297 + +- temperature: 1344.0000000 + free_energy: -177.4851760 + entropy: 232.5356260 + heat_capacity: 99.0717120 + +- temperature: 1346.0000000 + free_energy: -177.9503946 + entropy: 232.6829461 + heat_capacity: 99.0737851 + +- temperature: 1348.0000000 + free_energy: -178.4159077 + entropy: 232.8300505 + heat_capacity: 99.0758490 + +- temperature: 1350.0000000 + free_energy: -178.8817147 + entropy: 232.9769399 + heat_capacity: 99.0779039 + +- temperature: 1352.0000000 + free_energy: -179.3478153 + entropy: 233.1236149 + heat_capacity: 99.0799497 + +- temperature: 1354.0000000 + free_energy: -179.8142090 + entropy: 233.2700761 + heat_capacity: 99.0819865 + +- temperature: 1356.0000000 + free_energy: -180.2808954 + entropy: 233.4163241 + heat_capacity: 99.0840144 + +- temperature: 1358.0000000 + free_energy: -180.7478742 + entropy: 233.5623595 + heat_capacity: 99.0860334 + +- temperature: 1360.0000000 + free_energy: -181.2151447 + entropy: 233.7081830 + heat_capacity: 99.0880435 + +- temperature: 1362.0000000 + free_energy: -181.6827068 + entropy: 233.8537951 + heat_capacity: 99.0900449 + +- temperature: 1364.0000000 + free_energy: -182.1505598 + entropy: 233.9991965 + heat_capacity: 99.0920375 + +- temperature: 1366.0000000 + free_energy: -182.6187034 + entropy: 234.1443878 + heat_capacity: 99.0940215 + +- temperature: 1368.0000000 + free_energy: -183.0871372 + entropy: 234.2893696 + heat_capacity: 99.0959968 + +- temperature: 1370.0000000 + free_energy: -183.5558607 + entropy: 234.4341424 + heat_capacity: 99.0979635 + +- temperature: 1372.0000000 + free_energy: -184.0248736 + entropy: 234.5787069 + heat_capacity: 99.0999217 + +- temperature: 1374.0000000 + free_energy: -184.4941754 + entropy: 234.7230637 + heat_capacity: 99.1018714 + +- temperature: 1376.0000000 + free_energy: -184.9637657 + entropy: 234.8672133 + heat_capacity: 99.1038127 + +- temperature: 1378.0000000 + free_energy: -185.4336441 + entropy: 235.0111563 + heat_capacity: 99.1057456 + +- temperature: 1380.0000000 + free_energy: -185.9038102 + entropy: 235.1548934 + heat_capacity: 99.1076701 + +- temperature: 1382.0000000 + free_energy: -186.3742636 + entropy: 235.2984251 + heat_capacity: 99.1095864 + +- temperature: 1384.0000000 + free_energy: -186.8450038 + entropy: 235.4417520 + heat_capacity: 99.1114944 + +- temperature: 1386.0000000 + free_energy: -187.3160305 + entropy: 235.5848747 + heat_capacity: 99.1133942 + +- temperature: 1388.0000000 + free_energy: -187.7873432 + entropy: 235.7277938 + heat_capacity: 99.1152859 + +- temperature: 1390.0000000 + free_energy: -188.2589415 + entropy: 235.8705098 + heat_capacity: 99.1171694 + +- temperature: 1392.0000000 + free_energy: -188.7308251 + entropy: 236.0130232 + heat_capacity: 99.1190449 + +- temperature: 1394.0000000 + free_energy: -189.2029935 + entropy: 236.1553348 + heat_capacity: 99.1209124 + +- temperature: 1396.0000000 + free_energy: -189.6754463 + entropy: 236.2974450 + heat_capacity: 99.1227720 + +- temperature: 1398.0000000 + free_energy: -190.1481831 + entropy: 236.4393544 + heat_capacity: 99.1246236 + +- temperature: 1400.0000000 + free_energy: -190.6212035 + entropy: 236.5810635 + heat_capacity: 99.1264673 + +- temperature: 1402.0000000 + free_energy: -191.0945072 + entropy: 236.7225730 + heat_capacity: 99.1283032 + +- temperature: 1404.0000000 + free_energy: -191.5680937 + entropy: 236.8638834 + heat_capacity: 99.1301313 + +- temperature: 1406.0000000 + free_energy: -192.0419626 + entropy: 237.0049953 + heat_capacity: 99.1319516 + +- temperature: 1408.0000000 + free_energy: -192.5161136 + entropy: 237.1459091 + heat_capacity: 99.1337643 + +- temperature: 1410.0000000 + free_energy: -192.9905461 + entropy: 237.2866254 + heat_capacity: 99.1355693 + +- temperature: 1412.0000000 + free_energy: -193.4652599 + entropy: 237.4271449 + heat_capacity: 99.1373667 + +- temperature: 1414.0000000 + free_energy: -193.9402546 + entropy: 237.5674680 + heat_capacity: 99.1391565 + +- temperature: 1416.0000000 + free_energy: -194.4155297 + entropy: 237.7075953 + heat_capacity: 99.1409388 + +- temperature: 1418.0000000 + free_energy: -194.8910848 + entropy: 237.8475274 + heat_capacity: 99.1427136 + +- temperature: 1420.0000000 + free_energy: -195.3669196 + entropy: 237.9872647 + heat_capacity: 99.1444810 + +- temperature: 1422.0000000 + free_energy: -195.8430338 + entropy: 238.1268078 + heat_capacity: 99.1462410 + +- temperature: 1424.0000000 + free_energy: -196.3194268 + entropy: 238.2661572 + heat_capacity: 99.1479936 + +- temperature: 1426.0000000 + free_energy: -196.7960983 + entropy: 238.4053135 + heat_capacity: 99.1497388 + +- temperature: 1428.0000000 + free_energy: -197.2730479 + entropy: 238.5442773 + heat_capacity: 99.1514768 + +- temperature: 1430.0000000 + free_energy: -197.7502752 + entropy: 238.6830489 + heat_capacity: 99.1532076 + +- temperature: 1432.0000000 + free_energy: -198.2277799 + entropy: 238.8216291 + heat_capacity: 99.1549311 + +- temperature: 1434.0000000 + free_energy: -198.7055616 + entropy: 238.9600182 + heat_capacity: 99.1566475 + +- temperature: 1436.0000000 + free_energy: -199.1836199 + entropy: 239.0982168 + heat_capacity: 99.1583568 + +- temperature: 1438.0000000 + free_energy: -199.6619544 + entropy: 239.2362255 + heat_capacity: 99.1600590 + +- temperature: 1440.0000000 + free_energy: -200.1405647 + entropy: 239.3740447 + heat_capacity: 99.1617542 + +- temperature: 1442.0000000 + free_energy: -200.6194504 + entropy: 239.5116750 + heat_capacity: 99.1634423 + +- temperature: 1444.0000000 + free_energy: -201.0986112 + entropy: 239.6491168 + heat_capacity: 99.1651235 + +- temperature: 1446.0000000 + free_energy: -201.5780468 + entropy: 239.7863708 + heat_capacity: 99.1667977 + +- temperature: 1448.0000000 + free_energy: -202.0577566 + entropy: 239.9234373 + heat_capacity: 99.1684651 + +- temperature: 1450.0000000 + free_energy: -202.5377404 + entropy: 240.0603170 + heat_capacity: 99.1701256 + +- temperature: 1452.0000000 + free_energy: -203.0179977 + entropy: 240.1970103 + heat_capacity: 99.1717793 + +- temperature: 1454.0000000 + free_energy: -203.4985283 + entropy: 240.3335177 + heat_capacity: 99.1734262 + +- temperature: 1456.0000000 + free_energy: -203.9793317 + entropy: 240.4698397 + heat_capacity: 99.1750664 + +- temperature: 1458.0000000 + free_energy: -204.4604075 + entropy: 240.6059768 + heat_capacity: 99.1766999 + +- temperature: 1460.0000000 + free_energy: -204.9417555 + entropy: 240.7419295 + heat_capacity: 99.1783267 + +- temperature: 1462.0000000 + free_energy: -205.4233751 + entropy: 240.8776984 + heat_capacity: 99.1799469 + +- temperature: 1464.0000000 + free_energy: -205.9052661 + entropy: 241.0132839 + heat_capacity: 99.1815605 + +- temperature: 1466.0000000 + free_energy: -206.3874281 + entropy: 241.1486864 + heat_capacity: 99.1831675 + +- temperature: 1468.0000000 + free_energy: -206.8698608 + entropy: 241.2839066 + heat_capacity: 99.1847680 + +- temperature: 1470.0000000 + free_energy: -207.3525637 + entropy: 241.4189448 + heat_capacity: 99.1863621 + +- temperature: 1472.0000000 + free_energy: -207.8355364 + entropy: 241.5538016 + heat_capacity: 99.1879496 + +- temperature: 1474.0000000 + free_energy: -208.3187787 + entropy: 241.6884775 + heat_capacity: 99.1895308 + +- temperature: 1476.0000000 + free_energy: -208.8022902 + entropy: 241.8229728 + heat_capacity: 99.1911055 + +- temperature: 1478.0000000 + free_energy: -209.2860705 + entropy: 241.9572882 + heat_capacity: 99.1926739 + +- temperature: 1480.0000000 + free_energy: -209.7701193 + entropy: 242.0914241 + heat_capacity: 99.1942360 + +- temperature: 1482.0000000 + free_energy: -210.2544361 + entropy: 242.2253809 + heat_capacity: 99.1957919 + +- temperature: 1484.0000000 + free_energy: -210.7390207 + entropy: 242.3591592 + heat_capacity: 99.1973414 + +- temperature: 1486.0000000 + free_energy: -211.2238726 + entropy: 242.4927593 + heat_capacity: 99.1988848 + +- temperature: 1488.0000000 + free_energy: -211.7089916 + entropy: 242.6261819 + heat_capacity: 99.2004219 + +- temperature: 1490.0000000 + free_energy: -212.1943772 + entropy: 242.7594273 + heat_capacity: 99.2019530 + +- temperature: 1492.0000000 + free_energy: -212.6800292 + entropy: 242.8924960 + heat_capacity: 99.2034779 + +- temperature: 1494.0000000 + free_energy: -213.1659471 + entropy: 243.0253885 + heat_capacity: 99.2049967 + +- temperature: 1496.0000000 + free_energy: -213.6521306 + entropy: 243.1581052 + heat_capacity: 99.2065095 + +- temperature: 1498.0000000 + free_energy: -214.1385794 + entropy: 243.2906467 + heat_capacity: 99.2080162 + +- temperature: 1500.0000000 + free_energy: -214.6252931 + entropy: 243.4230133 + heat_capacity: 99.2095170 + +- temperature: 1502.0000000 + free_energy: -215.1122713 + entropy: 243.5552056 + heat_capacity: 99.2110118 + +- temperature: 1504.0000000 + free_energy: -215.5995138 + entropy: 243.6872239 + heat_capacity: 99.2125007 + +- temperature: 1506.0000000 + free_energy: -216.0870201 + entropy: 243.8190688 + heat_capacity: 99.2139837 + +- temperature: 1508.0000000 + free_energy: -216.5747899 + entropy: 243.9507406 + heat_capacity: 99.2154608 + +- temperature: 1510.0000000 + free_energy: -217.0628229 + entropy: 244.0822399 + heat_capacity: 99.2169321 + +- temperature: 1512.0000000 + free_energy: -217.5511188 + entropy: 244.2135671 + heat_capacity: 99.2183976 + +- temperature: 1514.0000000 + free_energy: -218.0396771 + entropy: 244.3447226 + heat_capacity: 99.2198573 + +- temperature: 1516.0000000 + free_energy: -218.5284976 + entropy: 244.4757069 + heat_capacity: 99.2213113 + +- temperature: 1518.0000000 + free_energy: -219.0175798 + entropy: 244.6065204 + heat_capacity: 99.2227596 + +- temperature: 1520.0000000 + free_energy: -219.5069235 + entropy: 244.7371635 + heat_capacity: 99.2242021 + +- temperature: 1522.0000000 + free_energy: -219.9965284 + entropy: 244.8676368 + heat_capacity: 99.2256391 + +- temperature: 1524.0000000 + free_energy: -220.4863940 + entropy: 244.9979407 + heat_capacity: 99.2270704 + +- temperature: 1526.0000000 + free_energy: -220.9765200 + entropy: 245.1280755 + heat_capacity: 99.2284961 + +- temperature: 1528.0000000 + free_energy: -221.4669062 + entropy: 245.2580417 + heat_capacity: 99.2299163 + +- temperature: 1530.0000000 + free_energy: -221.9575521 + entropy: 245.3878398 + heat_capacity: 99.2313309 + +- temperature: 1532.0000000 + free_energy: -222.4484574 + entropy: 245.5174702 + heat_capacity: 99.2327401 + +- temperature: 1534.0000000 + free_energy: -222.9396218 + entropy: 245.6469333 + heat_capacity: 99.2341437 + +- temperature: 1536.0000000 + free_energy: -223.4310450 + entropy: 245.7762295 + heat_capacity: 99.2355419 + +- temperature: 1538.0000000 + free_energy: -223.9227266 + entropy: 245.9053593 + heat_capacity: 99.2369347 + +- temperature: 1540.0000000 + free_energy: -224.4146663 + entropy: 246.0343231 + heat_capacity: 99.2383221 + +- temperature: 1542.0000000 + free_energy: -224.9068638 + entropy: 246.1631213 + heat_capacity: 99.2397041 + +- temperature: 1544.0000000 + free_energy: -225.3993187 + entropy: 246.2917544 + heat_capacity: 99.2410808 + +- temperature: 1546.0000000 + free_energy: -225.8920307 + entropy: 246.4202227 + heat_capacity: 99.2424522 + +- temperature: 1548.0000000 + free_energy: -226.3849995 + entropy: 246.5485267 + heat_capacity: 99.2438183 + +- temperature: 1550.0000000 + free_energy: -226.8782247 + entropy: 246.6766668 + heat_capacity: 99.2451791 + +- temperature: 1552.0000000 + free_energy: -227.3717061 + entropy: 246.8046434 + heat_capacity: 99.2465347 + +- temperature: 1554.0000000 + free_energy: -227.8654432 + entropy: 246.9324570 + heat_capacity: 99.2478851 + +- temperature: 1556.0000000 + free_energy: -228.3594358 + entropy: 247.0601079 + heat_capacity: 99.2492303 + +- temperature: 1558.0000000 + free_energy: -228.8536835 + entropy: 247.1875965 + heat_capacity: 99.2505704 + +- temperature: 1560.0000000 + free_energy: -229.3481861 + entropy: 247.3149234 + heat_capacity: 99.2519054 + +- temperature: 1562.0000000 + free_energy: -229.8429431 + entropy: 247.4420887 + heat_capacity: 99.2532352 + +- temperature: 1564.0000000 + free_energy: -230.3379543 + entropy: 247.5690931 + heat_capacity: 99.2545600 + +- temperature: 1566.0000000 + free_energy: -230.8332194 + entropy: 247.6959369 + heat_capacity: 99.2558798 + +- temperature: 1568.0000000 + free_energy: -231.3287379 + entropy: 247.8226204 + heat_capacity: 99.2571945 + +- temperature: 1570.0000000 + free_energy: -231.8245097 + entropy: 247.9491441 + heat_capacity: 99.2585042 + +- temperature: 1572.0000000 + free_energy: -232.3205344 + entropy: 248.0755084 + heat_capacity: 99.2598090 + +- temperature: 1574.0000000 + free_energy: -232.8168117 + entropy: 248.2017137 + heat_capacity: 99.2611088 + +- temperature: 1576.0000000 + free_energy: -233.3133412 + entropy: 248.3277604 + heat_capacity: 99.2624037 + +- temperature: 1578.0000000 + free_energy: -233.8101226 + entropy: 248.4536489 + heat_capacity: 99.2636937 + +- temperature: 1580.0000000 + free_energy: -234.3071557 + entropy: 248.5793796 + heat_capacity: 99.2649789 + +- temperature: 1582.0000000 + free_energy: -234.8044400 + entropy: 248.7049528 + heat_capacity: 99.2662592 + +- temperature: 1584.0000000 + free_energy: -235.3019754 + entropy: 248.8303690 + heat_capacity: 99.2675346 + +- temperature: 1586.0000000 + free_energy: -235.7997614 + entropy: 248.9556285 + heat_capacity: 99.2688053 + +- temperature: 1588.0000000 + free_energy: -236.2977978 + entropy: 249.0807318 + heat_capacity: 99.2700712 + +- temperature: 1590.0000000 + free_energy: -236.7960842 + entropy: 249.2056792 + heat_capacity: 99.2713324 + +- temperature: 1592.0000000 + free_energy: -237.2946204 + entropy: 249.3304711 + heat_capacity: 99.2725888 + +- temperature: 1594.0000000 + free_energy: -237.7934060 + entropy: 249.4551079 + heat_capacity: 99.2738405 + +- temperature: 1596.0000000 + free_energy: -238.2924407 + entropy: 249.5795900 + heat_capacity: 99.2750875 + +- temperature: 1598.0000000 + free_energy: -238.7917242 + entropy: 249.7039178 + heat_capacity: 99.2763299 + +- temperature: 1600.0000000 + free_energy: -239.2912563 + entropy: 249.8280916 + heat_capacity: 99.2775677 + +- temperature: 1602.0000000 + free_energy: -239.7910365 + entropy: 249.9521118 + heat_capacity: 99.2788008 + +- temperature: 1604.0000000 + free_energy: -240.2910646 + entropy: 250.0759789 + heat_capacity: 99.2800294 + +- temperature: 1606.0000000 + free_energy: -240.7913403 + entropy: 250.1996931 + heat_capacity: 99.2812534 + +- temperature: 1608.0000000 + free_energy: -241.2918633 + entropy: 250.3232549 + heat_capacity: 99.2824729 + +- temperature: 1610.0000000 + free_energy: -241.7926332 + entropy: 250.4466645 + heat_capacity: 99.2836878 + +- temperature: 1612.0000000 + free_energy: -242.2936499 + entropy: 250.5699225 + heat_capacity: 99.2848983 + +- temperature: 1614.0000000 + free_energy: -242.7949128 + entropy: 250.6930292 + heat_capacity: 99.2861042 + +- temperature: 1616.0000000 + free_energy: -243.2964219 + entropy: 250.8159849 + heat_capacity: 99.2873057 + +- temperature: 1618.0000000 + free_energy: -243.7981767 + entropy: 250.9387900 + heat_capacity: 99.2885028 + +- temperature: 1620.0000000 + free_energy: -244.3001769 + entropy: 251.0614448 + heat_capacity: 99.2896955 + +- temperature: 1622.0000000 + free_energy: -244.8024224 + entropy: 251.1839498 + heat_capacity: 99.2908838 + +- temperature: 1624.0000000 + free_energy: -245.3049126 + entropy: 251.3063053 + heat_capacity: 99.2920677 + +- temperature: 1626.0000000 + free_energy: -245.8076475 + entropy: 251.4285117 + heat_capacity: 99.2932473 + +- temperature: 1628.0000000 + free_energy: -246.3106266 + entropy: 251.5505693 + heat_capacity: 99.2944226 + +- temperature: 1630.0000000 + free_energy: -246.8138497 + entropy: 251.6724784 + heat_capacity: 99.2955935 + +- temperature: 1632.0000000 + free_energy: -247.3173164 + entropy: 251.7942396 + heat_capacity: 99.2967602 + +- temperature: 1634.0000000 + free_energy: -247.8210265 + entropy: 251.9158530 + heat_capacity: 99.2979226 + +- temperature: 1636.0000000 + free_energy: -248.3249797 + entropy: 252.0373191 + heat_capacity: 99.2990808 + +- temperature: 1638.0000000 + free_energy: -248.8291757 + entropy: 252.1586381 + heat_capacity: 99.3002348 + +- temperature: 1640.0000000 + free_energy: -249.3336142 + entropy: 252.2798106 + heat_capacity: 99.3013845 + +- temperature: 1642.0000000 + free_energy: -249.8382948 + entropy: 252.4008368 + heat_capacity: 99.3025301 + +- temperature: 1644.0000000 + free_energy: -250.3432174 + entropy: 252.5217170 + heat_capacity: 99.3036715 + +- temperature: 1646.0000000 + free_energy: -250.8483816 + entropy: 252.6424516 + heat_capacity: 99.3048088 + +- temperature: 1648.0000000 + free_energy: -251.3537871 + entropy: 252.7630411 + heat_capacity: 99.3059420 + +- temperature: 1650.0000000 + free_energy: -251.8594337 + entropy: 252.8834856 + heat_capacity: 99.3070710 + +- temperature: 1652.0000000 + free_energy: -252.3653210 + entropy: 253.0037856 + heat_capacity: 99.3081960 + +- temperature: 1654.0000000 + free_energy: -252.8714487 + entropy: 253.1239414 + heat_capacity: 99.3093170 + +- temperature: 1656.0000000 + free_energy: -253.3778166 + entropy: 253.2439533 + heat_capacity: 99.3104339 + +- temperature: 1658.0000000 + free_energy: -253.8844244 + entropy: 253.3638218 + heat_capacity: 99.3115467 + +- temperature: 1660.0000000 + free_energy: -254.3912718 + entropy: 253.4835471 + heat_capacity: 99.3126556 + +- temperature: 1662.0000000 + free_energy: -254.8983585 + entropy: 253.6031295 + heat_capacity: 99.3137605 + +- temperature: 1664.0000000 + free_energy: -255.4056843 + entropy: 253.7225695 + heat_capacity: 99.3148614 + +- temperature: 1666.0000000 + free_energy: -255.9132487 + entropy: 253.8418673 + heat_capacity: 99.3159584 + +- temperature: 1668.0000000 + free_energy: -256.4210516 + entropy: 253.9610232 + heat_capacity: 99.3170515 + +- temperature: 1670.0000000 + free_energy: -256.9290927 + entropy: 254.0800378 + heat_capacity: 99.3181406 + +- temperature: 1672.0000000 + free_energy: -257.4373717 + entropy: 254.1989111 + heat_capacity: 99.3192259 + +- temperature: 1674.0000000 + free_energy: -257.9458883 + entropy: 254.3176437 + heat_capacity: 99.3203073 + +- temperature: 1676.0000000 + free_energy: -258.4546422 + entropy: 254.4362357 + heat_capacity: 99.3213848 + +- temperature: 1678.0000000 + free_energy: -258.9636331 + entropy: 254.5546877 + heat_capacity: 99.3224585 + +- temperature: 1680.0000000 + free_energy: -259.4728608 + entropy: 254.6729998 + heat_capacity: 99.3235284 + +- temperature: 1682.0000000 + free_energy: -259.9823250 + entropy: 254.7911724 + heat_capacity: 99.3245945 + +- temperature: 1684.0000000 + free_energy: -260.4920254 + entropy: 254.9092058 + heat_capacity: 99.3256569 + +- temperature: 1686.0000000 + free_energy: -261.0019617 + entropy: 255.0271004 + heat_capacity: 99.3267154 + +- temperature: 1688.0000000 + free_energy: -261.5121337 + entropy: 255.1448565 + heat_capacity: 99.3277703 + +- temperature: 1690.0000000 + free_energy: -262.0225411 + entropy: 255.2624744 + heat_capacity: 99.3288214 + +- temperature: 1692.0000000 + free_energy: -262.5331835 + entropy: 255.3799544 + heat_capacity: 99.3298687 + +- temperature: 1694.0000000 + free_energy: -263.0440608 + entropy: 255.4972969 + heat_capacity: 99.3309124 + +- temperature: 1696.0000000 + free_energy: -263.5551726 + entropy: 255.6145021 + heat_capacity: 99.3319525 + +- temperature: 1698.0000000 + free_energy: -264.0665187 + entropy: 255.7315704 + heat_capacity: 99.3329888 + +- temperature: 1700.0000000 + free_energy: -264.5780988 + entropy: 255.8485022 + heat_capacity: 99.3340216 + +- temperature: 1702.0000000 + free_energy: -265.0899126 + entropy: 255.9652976 + heat_capacity: 99.3350507 + +- temperature: 1704.0000000 + free_energy: -265.6019599 + entropy: 256.0819572 + heat_capacity: 99.3360762 + +- temperature: 1706.0000000 + free_energy: -266.1142404 + entropy: 256.1984810 + heat_capacity: 99.3370981 + +- temperature: 1708.0000000 + free_energy: -266.6267538 + entropy: 256.3148696 + heat_capacity: 99.3381164 + +- temperature: 1710.0000000 + free_energy: -267.1394998 + entropy: 256.4311231 + heat_capacity: 99.3391312 + +- temperature: 1712.0000000 + free_energy: -267.6524782 + entropy: 256.5472419 + heat_capacity: 99.3401425 + +- temperature: 1714.0000000 + free_energy: -268.1656886 + entropy: 256.6632263 + heat_capacity: 99.3411502 + +- temperature: 1716.0000000 + free_energy: -268.6791310 + entropy: 256.7790767 + heat_capacity: 99.3421544 + +- temperature: 1718.0000000 + free_energy: -269.1928049 + entropy: 256.8947932 + heat_capacity: 99.3431551 + +- temperature: 1720.0000000 + free_energy: -269.7067101 + entropy: 257.0103763 + heat_capacity: 99.3441524 + +- temperature: 1722.0000000 + free_energy: -270.2208463 + entropy: 257.1258262 + heat_capacity: 99.3451462 + +- temperature: 1724.0000000 + free_energy: -270.7352133 + entropy: 257.2411433 + heat_capacity: 99.3461366 + +- temperature: 1726.0000000 + free_energy: -271.2498108 + entropy: 257.3563278 + heat_capacity: 99.3471235 + +- temperature: 1728.0000000 + free_energy: -271.7646385 + entropy: 257.4713801 + heat_capacity: 99.3481070 + +- temperature: 1730.0000000 + free_energy: -272.2796962 + entropy: 257.5863004 + heat_capacity: 99.3490872 + +- temperature: 1732.0000000 + free_energy: -272.7949836 + entropy: 257.7010891 + heat_capacity: 99.3500639 + +- temperature: 1734.0000000 + free_energy: -273.3105005 + entropy: 257.8157464 + heat_capacity: 99.3510373 + +- temperature: 1736.0000000 + free_energy: -273.8262465 + entropy: 257.9302726 + heat_capacity: 99.3520073 + +- temperature: 1738.0000000 + free_energy: -274.3422215 + entropy: 258.0446681 + heat_capacity: 99.3529740 + +- temperature: 1740.0000000 + free_energy: -274.8584251 + entropy: 258.1589332 + heat_capacity: 99.3539374 + +- temperature: 1742.0000000 + free_energy: -275.3748571 + entropy: 258.2730681 + heat_capacity: 99.3548975 + +- temperature: 1744.0000000 + free_energy: -275.8915173 + entropy: 258.3870731 + heat_capacity: 99.3558543 + +- temperature: 1746.0000000 + free_energy: -276.4084053 + entropy: 258.5009486 + heat_capacity: 99.3568079 + +- temperature: 1748.0000000 + free_energy: -276.9255210 + entropy: 258.6146948 + heat_capacity: 99.3577581 + +- temperature: 1750.0000000 + free_energy: -277.4428640 + entropy: 258.7283120 + heat_capacity: 99.3587052 + +- temperature: 1752.0000000 + free_energy: -277.9604342 + entropy: 258.8418005 + heat_capacity: 99.3596490 + +- temperature: 1754.0000000 + free_energy: -278.4782311 + entropy: 258.9551606 + heat_capacity: 99.3605896 + +- temperature: 1756.0000000 + free_energy: -278.9962547 + entropy: 259.0683926 + heat_capacity: 99.3615270 + +- temperature: 1758.0000000 + free_energy: -279.5145046 + entropy: 259.1814967 + heat_capacity: 99.3624612 + +- temperature: 1760.0000000 + free_energy: -280.0329806 + entropy: 259.2944734 + heat_capacity: 99.3633922 + +- temperature: 1762.0000000 + free_energy: -280.5516824 + entropy: 259.4073227 + heat_capacity: 99.3643201 + +- temperature: 1764.0000000 + free_energy: -281.0706098 + entropy: 259.5200451 + heat_capacity: 99.3652449 + +- temperature: 1766.0000000 + free_energy: -281.5897625 + entropy: 259.6326408 + heat_capacity: 99.3661665 + +- temperature: 1768.0000000 + free_energy: -282.1091403 + entropy: 259.7451101 + heat_capacity: 99.3670850 + +- temperature: 1770.0000000 + free_energy: -282.6287429 + entropy: 259.8574533 + heat_capacity: 99.3680004 + +- temperature: 1772.0000000 + free_energy: -283.1485700 + entropy: 259.9696707 + heat_capacity: 99.3689127 + +- temperature: 1774.0000000 + free_energy: -283.6686215 + entropy: 260.0817625 + heat_capacity: 99.3698220 + +- temperature: 1776.0000000 + free_energy: -284.1888970 + entropy: 260.1937290 + heat_capacity: 99.3707282 + +- temperature: 1778.0000000 + free_energy: -284.7093963 + entropy: 260.3055705 + heat_capacity: 99.3716313 + +- temperature: 1780.0000000 + free_energy: -285.2301192 + entropy: 260.4172873 + heat_capacity: 99.3725314 + +- temperature: 1782.0000000 + free_energy: -285.7510654 + entropy: 260.5288797 + heat_capacity: 99.3734285 + +- temperature: 1784.0000000 + free_energy: -286.2722346 + entropy: 260.6403479 + heat_capacity: 99.3743226 + +- temperature: 1786.0000000 + free_energy: -286.7936267 + entropy: 260.7516922 + heat_capacity: 99.3752138 + +- temperature: 1788.0000000 + free_energy: -287.3152413 + entropy: 260.8629128 + heat_capacity: 99.3761019 + +- temperature: 1790.0000000 + free_energy: -287.8370783 + entropy: 260.9740101 + heat_capacity: 99.3769871 + +- temperature: 1792.0000000 + free_energy: -288.3591373 + entropy: 261.0849844 + heat_capacity: 99.3778693 + +- temperature: 1794.0000000 + free_energy: -288.8814181 + entropy: 261.1958358 + heat_capacity: 99.3787486 + +- temperature: 1796.0000000 + free_energy: -289.4039205 + entropy: 261.3065648 + heat_capacity: 99.3796249 + +- temperature: 1798.0000000 + free_energy: -289.9266443 + entropy: 261.4171714 + heat_capacity: 99.3804984 + +- temperature: 1800.0000000 + free_energy: -290.4495891 + entropy: 261.5276560 + heat_capacity: 99.3813689 + +- temperature: 1802.0000000 + free_energy: -290.9727548 + entropy: 261.6380190 + heat_capacity: 99.3822366 + +- temperature: 1804.0000000 + free_energy: -291.4961411 + entropy: 261.7482604 + heat_capacity: 99.3831014 + +- temperature: 1806.0000000 + free_energy: -292.0197478 + entropy: 261.8583807 + heat_capacity: 99.3839633 + +- temperature: 1808.0000000 + free_energy: -292.5435746 + entropy: 261.9683800 + heat_capacity: 99.3848224 + +- temperature: 1810.0000000 + free_energy: -293.0676212 + entropy: 262.0782587 + heat_capacity: 99.3856787 + +- temperature: 1812.0000000 + free_energy: -293.5918875 + entropy: 262.1880170 + heat_capacity: 99.3865321 + +- temperature: 1814.0000000 + free_energy: -294.1163732 + entropy: 262.2976551 + heat_capacity: 99.3873827 + +- temperature: 1816.0000000 + free_energy: -294.6410781 + entropy: 262.4071734 + heat_capacity: 99.3882306 + +- temperature: 1818.0000000 + free_energy: -295.1660018 + entropy: 262.5165720 + heat_capacity: 99.3890756 + +- temperature: 1820.0000000 + free_energy: -295.6911443 + entropy: 262.6258513 + heat_capacity: 99.3899179 + +- temperature: 1822.0000000 + free_energy: -296.2165052 + entropy: 262.7350115 + heat_capacity: 99.3907574 + +- temperature: 1824.0000000 + free_energy: -296.7420842 + entropy: 262.8440528 + heat_capacity: 99.3915941 + +- temperature: 1826.0000000 + free_energy: -297.2678813 + entropy: 262.9529756 + heat_capacity: 99.3924282 + +- temperature: 1828.0000000 + free_energy: -297.7938961 + entropy: 263.0617800 + heat_capacity: 99.3932594 + +- temperature: 1830.0000000 + free_energy: -298.3201283 + entropy: 263.1704664 + heat_capacity: 99.3940880 + +- temperature: 1832.0000000 + free_energy: -298.8465779 + entropy: 263.2790350 + heat_capacity: 99.3949139 + +- temperature: 1834.0000000 + free_energy: -299.3732444 + entropy: 263.3874859 + heat_capacity: 99.3957371 + +- temperature: 1836.0000000 + free_energy: -299.9001277 + entropy: 263.4958196 + heat_capacity: 99.3965576 + +- temperature: 1838.0000000 + free_energy: -300.4272276 + entropy: 263.6040363 + heat_capacity: 99.3973755 + +- temperature: 1840.0000000 + free_energy: -300.9545438 + entropy: 263.7121361 + heat_capacity: 99.3981906 + +- temperature: 1842.0000000 + free_energy: -301.4820761 + entropy: 263.8201194 + heat_capacity: 99.3990032 + +- temperature: 1844.0000000 + free_energy: -302.0098242 + entropy: 263.9279863 + heat_capacity: 99.3998131 + +- temperature: 1846.0000000 + free_energy: -302.5377879 + entropy: 264.0357373 + heat_capacity: 99.4006204 + +- temperature: 1848.0000000 + free_energy: -303.0659671 + entropy: 264.1433724 + heat_capacity: 99.4014251 + +- temperature: 1850.0000000 + free_energy: -303.5943613 + entropy: 264.2508920 + heat_capacity: 99.4022272 + +- temperature: 1852.0000000 + free_energy: -304.1229706 + entropy: 264.3582962 + heat_capacity: 99.4030267 + +- temperature: 1854.0000000 + free_energy: -304.6517945 + entropy: 264.4655854 + heat_capacity: 99.4038236 + +- temperature: 1856.0000000 + free_energy: -305.1808328 + entropy: 264.5727598 + heat_capacity: 99.4046179 + +- temperature: 1858.0000000 + free_energy: -305.7100854 + entropy: 264.6798196 + heat_capacity: 99.4054097 + +- temperature: 1860.0000000 + free_energy: -306.2395520 + entropy: 264.7867650 + heat_capacity: 99.4061990 + +- temperature: 1862.0000000 + free_energy: -306.7692324 + entropy: 264.8935964 + heat_capacity: 99.4069857 + +- temperature: 1864.0000000 + free_energy: -307.2991263 + entropy: 265.0003140 + heat_capacity: 99.4077699 + +- temperature: 1866.0000000 + free_energy: -307.8292336 + entropy: 265.1069179 + heat_capacity: 99.4085516 + +- temperature: 1868.0000000 + free_energy: -308.3595539 + entropy: 265.2134085 + heat_capacity: 99.4093308 + +- temperature: 1870.0000000 + free_energy: -308.8900871 + entropy: 265.3197859 + heat_capacity: 99.4101075 + +- temperature: 1872.0000000 + free_energy: -309.4208330 + entropy: 265.4260505 + heat_capacity: 99.4108818 + +- temperature: 1874.0000000 + free_energy: -309.9517913 + entropy: 265.5322024 + heat_capacity: 99.4116535 + +- temperature: 1876.0000000 + free_energy: -310.4829617 + entropy: 265.6382419 + heat_capacity: 99.4124228 + +- temperature: 1878.0000000 + free_energy: -311.0143442 + entropy: 265.7441693 + heat_capacity: 99.4131897 + +- temperature: 1880.0000000 + free_energy: -311.5459383 + entropy: 265.8499847 + heat_capacity: 99.4139541 + +- temperature: 1882.0000000 + free_energy: -312.0777440 + entropy: 265.9556884 + heat_capacity: 99.4147161 + +- temperature: 1884.0000000 + free_energy: -312.6097610 + entropy: 266.0612807 + heat_capacity: 99.4154757 + +- temperature: 1886.0000000 + free_energy: -313.1419891 + entropy: 266.1667617 + heat_capacity: 99.4162328 + +- temperature: 1888.0000000 + free_energy: -313.6744280 + entropy: 266.2721317 + heat_capacity: 99.4169876 + +- temperature: 1890.0000000 + free_energy: -314.2070775 + entropy: 266.3773910 + heat_capacity: 99.4177400 + +- temperature: 1892.0000000 + free_energy: -314.7399375 + entropy: 266.4825397 + heat_capacity: 99.4184900 + +- temperature: 1894.0000000 + free_energy: -315.2730076 + entropy: 266.5875781 + heat_capacity: 99.4192377 + +- temperature: 1896.0000000 + free_energy: -315.8062877 + entropy: 266.6925065 + heat_capacity: 99.4199829 + +- temperature: 1898.0000000 + free_energy: -316.3397776 + entropy: 266.7973250 + heat_capacity: 99.4207259 + +- temperature: 1900.0000000 + free_energy: -316.8734769 + entropy: 266.9020339 + heat_capacity: 99.4214665 + +- temperature: 1902.0000000 + free_energy: -317.4073856 + entropy: 267.0066334 + heat_capacity: 99.4222048 + +- temperature: 1904.0000000 + free_energy: -317.9415034 + entropy: 267.1111238 + heat_capacity: 99.4229407 + +- temperature: 1906.0000000 + free_energy: -318.4758300 + entropy: 267.2155052 + heat_capacity: 99.4236744 + +- temperature: 1908.0000000 + free_energy: -319.0103653 + entropy: 267.3197780 + heat_capacity: 99.4244057 + +- temperature: 1910.0000000 + free_energy: -319.5451091 + entropy: 267.4239422 + heat_capacity: 99.4251348 + +- temperature: 1912.0000000 + free_energy: -320.0800610 + entropy: 267.5279982 + heat_capacity: 99.4258616 + +- temperature: 1914.0000000 + free_energy: -320.6152210 + entropy: 267.6319462 + heat_capacity: 99.4265861 + +- temperature: 1916.0000000 + free_energy: -321.1505888 + entropy: 267.7357864 + heat_capacity: 99.4273084 + +- temperature: 1918.0000000 + free_energy: -321.6861641 + entropy: 267.8395189 + heat_capacity: 99.4280284 + +- temperature: 1920.0000000 + free_energy: -322.2219468 + entropy: 267.9431442 + heat_capacity: 99.4287462 + +- temperature: 1922.0000000 + free_energy: -322.7579366 + entropy: 268.0466622 + heat_capacity: 99.4294617 + +- temperature: 1924.0000000 + free_energy: -323.2941333 + entropy: 268.1500734 + heat_capacity: 99.4301750 + +- temperature: 1926.0000000 + free_energy: -323.8305368 + entropy: 268.2533778 + heat_capacity: 99.4308862 + +- temperature: 1928.0000000 + free_energy: -324.3671468 + entropy: 268.3565758 + heat_capacity: 99.4315951 + +- temperature: 1930.0000000 + free_energy: -324.9039630 + entropy: 268.4596675 + heat_capacity: 99.4323018 + +- temperature: 1932.0000000 + free_energy: -325.4409854 + entropy: 268.5626532 + heat_capacity: 99.4330063 + +- temperature: 1934.0000000 + free_energy: -325.9782136 + entropy: 268.6655330 + heat_capacity: 99.4337086 + +- temperature: 1936.0000000 + free_energy: -326.5156474 + entropy: 268.7683073 + heat_capacity: 99.4344088 + +- temperature: 1938.0000000 + free_energy: -327.0532867 + entropy: 268.8709761 + heat_capacity: 99.4351068 + +- temperature: 1940.0000000 + free_energy: -327.5911313 + entropy: 268.9735398 + heat_capacity: 99.4358027 + +- temperature: 1942.0000000 + free_energy: -328.1291808 + entropy: 269.0759985 + heat_capacity: 99.4364964 + +- temperature: 1944.0000000 + free_energy: -328.6674352 + entropy: 269.1783524 + heat_capacity: 99.4371880 + +- temperature: 1946.0000000 + free_energy: -329.2058942 + entropy: 269.2806018 + heat_capacity: 99.4378775 + +- temperature: 1948.0000000 + free_energy: -329.7445575 + entropy: 269.3827469 + heat_capacity: 99.4385648 + +- temperature: 1950.0000000 + free_energy: -330.2834251 + entropy: 269.4847878 + heat_capacity: 99.4392501 + +- temperature: 1952.0000000 + free_energy: -330.8224966 + entropy: 269.5867249 + heat_capacity: 99.4399332 + +- temperature: 1954.0000000 + free_energy: -331.3617719 + entropy: 269.6885582 + heat_capacity: 99.4406143 + +- temperature: 1956.0000000 + free_energy: -331.9012508 + entropy: 269.7902881 + heat_capacity: 99.4412933 + +- temperature: 1958.0000000 + free_energy: -332.4409330 + entropy: 269.8919147 + heat_capacity: 99.4419702 + +- temperature: 1960.0000000 + free_energy: -332.9808184 + entropy: 269.9934383 + heat_capacity: 99.4426450 + +- temperature: 1962.0000000 + free_energy: -333.5209067 + entropy: 270.0948590 + heat_capacity: 99.4433178 + +- temperature: 1964.0000000 + free_energy: -334.0611977 + entropy: 270.1961770 + heat_capacity: 99.4439886 + +- temperature: 1966.0000000 + free_energy: -334.6016913 + entropy: 270.2973926 + heat_capacity: 99.4446573 + +- temperature: 1968.0000000 + free_energy: -335.1423872 + entropy: 270.3985060 + heat_capacity: 99.4453239 + +- temperature: 1970.0000000 + free_energy: -335.6832853 + entropy: 270.4995174 + heat_capacity: 99.4459886 + +- temperature: 1972.0000000 + free_energy: -336.2243852 + entropy: 270.6004269 + heat_capacity: 99.4466512 + +- temperature: 1974.0000000 + free_energy: -336.7656869 + entropy: 270.7012348 + heat_capacity: 99.4473118 + +- temperature: 1976.0000000 + free_energy: -337.3071901 + entropy: 270.8019412 + heat_capacity: 99.4479705 + +- temperature: 1978.0000000 + free_energy: -337.8488946 + entropy: 270.9025465 + heat_capacity: 99.4486271 + +- temperature: 1980.0000000 + free_energy: -338.3908002 + entropy: 271.0030508 + heat_capacity: 99.4492818 + +- temperature: 1982.0000000 + free_energy: -338.9329068 + entropy: 271.1034542 + heat_capacity: 99.4499345 + +- temperature: 1984.0000000 + free_energy: -339.4752140 + entropy: 271.2037571 + heat_capacity: 99.4505852 + +- temperature: 1986.0000000 + free_energy: -340.0177217 + entropy: 271.3039595 + heat_capacity: 99.4512339 + +- temperature: 1988.0000000 + free_energy: -340.5604298 + entropy: 271.4040617 + heat_capacity: 99.4518807 + +- temperature: 1990.0000000 + free_energy: -341.1033379 + entropy: 271.5040640 + heat_capacity: 99.4525256 + +- temperature: 1992.0000000 + free_energy: -341.6464459 + entropy: 271.6039664 + heat_capacity: 99.4531685 + +- temperature: 1994.0000000 + free_energy: -342.1897537 + entropy: 271.7037692 + heat_capacity: 99.4538095 + +- temperature: 1996.0000000 + free_energy: -342.7332610 + entropy: 271.8034726 + heat_capacity: 99.4544486 + +- temperature: 1998.0000000 + free_energy: -343.2769675 + entropy: 271.9030768 + heat_capacity: 99.4550858 + +- temperature: 2000.0000000 + free_energy: -343.8208732 + entropy: 272.0025819 + heat_capacity: 99.4557211 diff --git a/tests/test_data/qha/thermal_properties.yaml--5 b/tests/test_data/qha/thermal_properties.yaml--5 new file mode 100644 index 0000000000..c30cbc4924 --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml--5 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 19.7511140 +high_T_entropy: 342.1352451 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 19.7511140 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 19.7511140 + entropy: 0.0000635 + heat_capacity: 0.0002666 + +- temperature: 4.0000000 + free_energy: 19.7511133 + entropy: 0.0007107 + heat_capacity: 0.0022247 + +- temperature: 6.0000000 + free_energy: 19.7511104 + entropy: 0.0024758 + heat_capacity: 0.0075383 + +- temperature: 8.0000000 + free_energy: 19.7511023 + entropy: 0.0059282 + heat_capacity: 0.0179578 + +- temperature: 10.0000000 + free_energy: 19.7510851 + entropy: 0.0116530 + heat_capacity: 0.0353057 + +- temperature: 12.0000000 + free_energy: 19.7510538 + entropy: 0.0202574 + heat_capacity: 0.0615224 + +- temperature: 14.0000000 + free_energy: 19.7510018 + entropy: 0.0323792 + heat_capacity: 0.0987205 + +- temperature: 16.0000000 + free_energy: 19.7509215 + entropy: 0.0486985 + heat_capacity: 0.1492688 + +- temperature: 18.0000000 + free_energy: 19.7508037 + entropy: 0.0699548 + heat_capacity: 0.2159134 + +- temperature: 20.0000000 + free_energy: 19.7506378 + entropy: 0.0969687 + heat_capacity: 0.3019114 + +- temperature: 22.0000000 + free_energy: 19.7504114 + entropy: 0.1306645 + heat_capacity: 0.4111197 + +- temperature: 24.0000000 + free_energy: 19.7501100 + entropy: 0.1720868 + heat_capacity: 0.5479826 + +- temperature: 26.0000000 + free_energy: 19.7497171 + entropy: 0.2224046 + heat_capacity: 0.7173950 + +- temperature: 28.0000000 + free_energy: 19.7492136 + entropy: 0.2828990 + heat_capacity: 0.9244634 + +- temperature: 30.0000000 + free_energy: 19.7485778 + entropy: 0.3549376 + heat_capacity: 1.1742142 + +- temperature: 32.0000000 + free_energy: 19.7477852 + entropy: 0.4399372 + heat_capacity: 1.4713020 + +- temperature: 34.0000000 + free_energy: 19.7468085 + entropy: 0.5393218 + heat_capacity: 1.8197615 + +- temperature: 36.0000000 + free_energy: 19.7456174 + entropy: 0.6544796 + heat_capacity: 2.2228267 + +- temperature: 38.0000000 + free_energy: 19.7441791 + entropy: 0.7867246 + heat_capacity: 2.6828251 + +- temperature: 40.0000000 + free_energy: 19.7424583 + entropy: 0.9372641 + heat_capacity: 3.2011424 + +- temperature: 42.0000000 + free_energy: 19.7404172 + entropy: 1.1071735 + heat_capacity: 3.7782436 + +- temperature: 44.0000000 + free_energy: 19.7380161 + entropy: 1.2973798 + heat_capacity: 4.4137382 + +- temperature: 46.0000000 + free_energy: 19.7352136 + entropy: 1.5086517 + heat_capacity: 5.1064710 + +- temperature: 48.0000000 + free_energy: 19.7319670 + entropy: 1.7415962 + heat_capacity: 5.8546296 + +- temperature: 50.0000000 + free_energy: 19.7282325 + entropy: 1.9966604 + heat_capacity: 6.6558558 + +- temperature: 52.0000000 + free_energy: 19.7239654 + entropy: 2.2741375 + heat_capacity: 7.5073556 + +- temperature: 54.0000000 + free_energy: 19.7191209 + entropy: 2.5741754 + heat_capacity: 8.4060011 + +- temperature: 56.0000000 + free_energy: 19.7136537 + entropy: 2.8967875 + heat_capacity: 9.3484246 + +- temperature: 58.0000000 + free_energy: 19.7075187 + entropy: 3.2418644 + heat_capacity: 10.3310995 + +- temperature: 60.0000000 + free_energy: 19.7006714 + entropy: 3.6091869 + heat_capacity: 11.3504120 + +- temperature: 62.0000000 + free_energy: 19.6930674 + entropy: 3.9984379 + heat_capacity: 12.4027207 + +- temperature: 64.0000000 + free_energy: 19.6846633 + entropy: 4.4092153 + heat_capacity: 13.4844060 + +- temperature: 66.0000000 + free_energy: 19.6754165 + entropy: 4.8410436 + heat_capacity: 14.5919110 + +- temperature: 68.0000000 + free_energy: 19.6652854 + entropy: 5.2933850 + heat_capacity: 15.7217736 + +- temperature: 70.0000000 + free_energy: 19.6542297 + entropy: 5.7656496 + heat_capacity: 16.8706524 + +- temperature: 72.0000000 + free_energy: 19.6422100 + entropy: 6.2572054 + heat_capacity: 18.0353451 + +- temperature: 74.0000000 + free_energy: 19.6291884 + entropy: 6.7673865 + heat_capacity: 19.2128031 + +- temperature: 76.0000000 + free_energy: 19.6151285 + entropy: 7.2955011 + heat_capacity: 20.4001411 + +- temperature: 78.0000000 + free_energy: 19.5999949 + entropy: 7.8408387 + heat_capacity: 21.5946428 + +- temperature: 80.0000000 + free_energy: 19.5837541 + entropy: 8.4026761 + heat_capacity: 22.7937640 + +- temperature: 82.0000000 + free_energy: 19.5663737 + entropy: 8.9802828 + heat_capacity: 23.9951331 + +- temperature: 84.0000000 + free_energy: 19.5478230 + entropy: 9.5729262 + heat_capacity: 25.1965495 + +- temperature: 86.0000000 + free_energy: 19.5280725 + entropy: 10.1798756 + heat_capacity: 26.3959803 + +- temperature: 88.0000000 + free_energy: 19.5070944 + entropy: 10.8004057 + heat_capacity: 27.5915560 + +- temperature: 90.0000000 + free_energy: 19.4848623 + entropy: 11.4338001 + heat_capacity: 28.7815648 + +- temperature: 92.0000000 + free_energy: 19.4613511 + entropy: 12.0793534 + heat_capacity: 29.9644467 + +- temperature: 94.0000000 + free_energy: 19.4365372 + entropy: 12.7363740 + heat_capacity: 31.1387864 + +- temperature: 96.0000000 + free_energy: 19.4103984 + entropy: 13.4041854 + heat_capacity: 32.3033065 + +- temperature: 98.0000000 + free_energy: 19.3829137 + entropy: 14.0821282 + heat_capacity: 33.4568598 + +- temperature: 100.0000000 + free_energy: 19.3540636 + entropy: 14.7695608 + heat_capacity: 34.5984224 + +- temperature: 102.0000000 + free_energy: 19.3238296 + entropy: 15.4658609 + heat_capacity: 35.7270857 + +- temperature: 104.0000000 + free_energy: 19.2921946 + entropy: 16.1704254 + heat_capacity: 36.8420494 + +- temperature: 106.0000000 + free_energy: 19.2591427 + entropy: 16.8826719 + heat_capacity: 37.9426142 + +- temperature: 108.0000000 + free_energy: 19.2246592 + entropy: 17.6020382 + heat_capacity: 39.0281746 + +- temperature: 110.0000000 + free_energy: 19.1887302 + entropy: 18.3279828 + heat_capacity: 40.0982125 + +- temperature: 112.0000000 + free_energy: 19.1513432 + entropy: 19.0599849 + heat_capacity: 41.1522902 + +- temperature: 114.0000000 + free_energy: 19.1124866 + entropy: 19.7975442 + heat_capacity: 42.1900446 + +- temperature: 116.0000000 + free_energy: 19.0721496 + entropy: 20.5401808 + heat_capacity: 43.2111808 + +- temperature: 118.0000000 + free_energy: 19.0303228 + entropy: 21.2874349 + heat_capacity: 44.2154670 + +- temperature: 120.0000000 + free_energy: 18.9869971 + entropy: 22.0388667 + heat_capacity: 45.2027285 + +- temperature: 122.0000000 + free_energy: 18.9421648 + entropy: 22.7940555 + heat_capacity: 46.1728433 + +- temperature: 124.0000000 + free_energy: 18.8958187 + entropy: 23.5525997 + heat_capacity: 47.1257370 + +- temperature: 126.0000000 + free_energy: 18.8479524 + entropy: 24.3141159 + heat_capacity: 48.0613785 + +- temperature: 128.0000000 + free_energy: 18.7985605 + entropy: 25.0782389 + heat_capacity: 48.9797758 + +- temperature: 130.0000000 + free_energy: 18.7476379 + entropy: 25.8446208 + heat_capacity: 49.8809723 + +- temperature: 132.0000000 + free_energy: 18.6951807 + entropy: 26.6129304 + heat_capacity: 50.7650430 + +- temperature: 134.0000000 + free_energy: 18.6411852 + entropy: 27.3828531 + heat_capacity: 51.6320913 + +- temperature: 136.0000000 + free_energy: 18.5856484 + entropy: 28.1540898 + heat_capacity: 52.4822461 + +- temperature: 138.0000000 + free_energy: 18.5285681 + entropy: 28.9263564 + heat_capacity: 53.3156586 + +- temperature: 140.0000000 + free_energy: 18.4699425 + entropy: 29.6993838 + heat_capacity: 54.1324998 + +- temperature: 142.0000000 + free_energy: 18.4097702 + entropy: 30.4729164 + heat_capacity: 54.9329584 + +- temperature: 144.0000000 + free_energy: 18.3480506 + entropy: 31.2467126 + heat_capacity: 55.7172380 + +- temperature: 146.0000000 + free_energy: 18.2847834 + entropy: 32.0205433 + heat_capacity: 56.4855557 + +- temperature: 148.0000000 + free_energy: 18.2199686 + entropy: 32.7941919 + heat_capacity: 57.2381396 + +- temperature: 150.0000000 + free_energy: 18.1536069 + entropy: 33.5674537 + heat_capacity: 57.9752277 + +- temperature: 152.0000000 + free_energy: 18.0856992 + entropy: 34.3401353 + heat_capacity: 58.6970659 + +- temperature: 154.0000000 + free_energy: 18.0162468 + entropy: 35.1120542 + heat_capacity: 59.4039069 + +- temperature: 156.0000000 + free_energy: 17.9452516 + entropy: 35.8830382 + heat_capacity: 60.0960087 + +- temperature: 158.0000000 + free_energy: 17.8727154 + entropy: 36.6529250 + heat_capacity: 60.7736335 + +- temperature: 160.0000000 + free_energy: 17.7986407 + entropy: 37.4215618 + heat_capacity: 61.4370467 + +- temperature: 162.0000000 + free_energy: 17.7230301 + entropy: 38.1888047 + heat_capacity: 62.0865159 + +- temperature: 164.0000000 + free_energy: 17.6458865 + entropy: 38.9545185 + heat_capacity: 62.7223100 + +- temperature: 166.0000000 + free_energy: 17.5672131 + entropy: 39.7185761 + heat_capacity: 63.3446986 + +- temperature: 168.0000000 + free_energy: 17.4870134 + entropy: 40.4808583 + heat_capacity: 63.9539510 + +- temperature: 170.0000000 + free_energy: 17.4052909 + entropy: 41.2412532 + heat_capacity: 64.5503360 + +- temperature: 172.0000000 + free_energy: 17.3220497 + entropy: 41.9996560 + heat_capacity: 65.1341210 + +- temperature: 174.0000000 + free_energy: 17.2372937 + entropy: 42.7559686 + heat_capacity: 65.7055718 + +- temperature: 176.0000000 + free_energy: 17.1510273 + entropy: 43.5100993 + heat_capacity: 66.2649516 + +- temperature: 178.0000000 + free_energy: 17.0632548 + entropy: 44.2619626 + heat_capacity: 66.8125216 + +- temperature: 180.0000000 + free_energy: 16.9739810 + entropy: 45.0114786 + heat_capacity: 67.3485396 + +- temperature: 182.0000000 + free_energy: 16.8832105 + entropy: 45.7585730 + heat_capacity: 67.8732606 + +- temperature: 184.0000000 + free_energy: 16.7909483 + entropy: 46.5031764 + heat_capacity: 68.3869358 + +- temperature: 186.0000000 + free_energy: 16.6971995 + entropy: 47.2452249 + heat_capacity: 68.8898131 + +- temperature: 188.0000000 + free_energy: 16.6019692 + entropy: 47.9846587 + heat_capacity: 69.3821363 + +- temperature: 190.0000000 + free_energy: 16.5052627 + entropy: 48.7214229 + heat_capacity: 69.8641453 + +- temperature: 192.0000000 + free_energy: 16.4070853 + entropy: 49.4554665 + heat_capacity: 70.3360759 + +- temperature: 194.0000000 + free_energy: 16.3074426 + entropy: 50.1867428 + heat_capacity: 70.7981597 + +- temperature: 196.0000000 + free_energy: 16.2063402 + entropy: 50.9152087 + heat_capacity: 71.2506239 + +- temperature: 198.0000000 + free_energy: 16.1037837 + entropy: 51.6408246 + heat_capacity: 71.6936916 + +- temperature: 200.0000000 + free_energy: 15.9997788 + entropy: 52.3635546 + heat_capacity: 72.1275811 + +- temperature: 202.0000000 + free_energy: 15.8943314 + entropy: 53.0833658 + heat_capacity: 72.5525066 + +- temperature: 204.0000000 + free_energy: 15.7874473 + entropy: 53.8002285 + heat_capacity: 72.9686777 + +- temperature: 206.0000000 + free_energy: 15.6791325 + entropy: 54.5141157 + heat_capacity: 73.3762996 + +- temperature: 208.0000000 + free_energy: 15.5693929 + entropy: 55.2250034 + heat_capacity: 73.7755731 + +- temperature: 210.0000000 + free_energy: 15.4582345 + entropy: 55.9328700 + heat_capacity: 74.1666946 + +- temperature: 212.0000000 + free_energy: 15.3456634 + entropy: 56.6376964 + heat_capacity: 74.5498559 + +- temperature: 214.0000000 + free_energy: 15.2316858 + entropy: 57.3394658 + heat_capacity: 74.9252447 + +- temperature: 216.0000000 + free_energy: 15.1163076 + entropy: 58.0381637 + heat_capacity: 75.2930444 + +- temperature: 218.0000000 + free_energy: 14.9995352 + entropy: 58.7337776 + heat_capacity: 75.6534339 + +- temperature: 220.0000000 + free_energy: 14.8813746 + entropy: 59.4262969 + heat_capacity: 76.0065881 + +- temperature: 222.0000000 + free_energy: 14.7618320 + entropy: 60.1157130 + heat_capacity: 76.3526776 + +- temperature: 224.0000000 + free_energy: 14.6409138 + entropy: 60.8020188 + heat_capacity: 76.6918692 + +- temperature: 226.0000000 + free_energy: 14.5186260 + entropy: 61.4852091 + heat_capacity: 77.0243254 + +- temperature: 228.0000000 + free_energy: 14.3949750 + entropy: 62.1652802 + heat_capacity: 77.3502049 + +- temperature: 230.0000000 + free_energy: 14.2699670 + entropy: 62.8422298 + heat_capacity: 77.6696624 + +- temperature: 232.0000000 + free_energy: 14.1436082 + entropy: 63.5160569 + heat_capacity: 77.9828490 + +- temperature: 234.0000000 + free_energy: 14.0159049 + entropy: 64.1867620 + heat_capacity: 78.2899117 + +- temperature: 236.0000000 + free_energy: 13.8868632 + entropy: 64.8543467 + heat_capacity: 78.5909943 + +- temperature: 238.0000000 + free_energy: 13.7564895 + entropy: 65.5188139 + heat_capacity: 78.8862367 + +- temperature: 240.0000000 + free_energy: 13.6247900 + entropy: 66.1801673 + heat_capacity: 79.1757754 + +- temperature: 242.0000000 + free_energy: 13.4917709 + entropy: 66.8384119 + heat_capacity: 79.4597436 + +- temperature: 244.0000000 + free_energy: 13.3574385 + entropy: 67.4935536 + heat_capacity: 79.7382708 + +- temperature: 246.0000000 + free_energy: 13.2217988 + entropy: 68.1455991 + heat_capacity: 80.0114835 + +- temperature: 248.0000000 + free_energy: 13.0848581 + entropy: 68.7945560 + heat_capacity: 80.2795049 + +- temperature: 250.0000000 + free_energy: 12.9466226 + entropy: 69.4404327 + heat_capacity: 80.5424553 + +- temperature: 252.0000000 + free_energy: 12.8070984 + entropy: 70.0832384 + heat_capacity: 80.8004515 + +- temperature: 254.0000000 + free_energy: 12.6662917 + entropy: 70.7229830 + heat_capacity: 81.0536077 + +- temperature: 256.0000000 + free_energy: 12.5242085 + entropy: 71.3596768 + heat_capacity: 81.3020350 + +- temperature: 258.0000000 + free_energy: 12.3808550 + entropy: 71.9933311 + heat_capacity: 81.5458419 + +- temperature: 260.0000000 + free_energy: 12.2362372 + entropy: 72.6239574 + heat_capacity: 81.7851337 + +- temperature: 262.0000000 + free_energy: 12.0903612 + entropy: 73.2515680 + heat_capacity: 82.0200135 + +- temperature: 264.0000000 + free_energy: 11.9432330 + entropy: 73.8761757 + heat_capacity: 82.2505814 + +- temperature: 266.0000000 + free_energy: 11.7948585 + entropy: 74.4977934 + heat_capacity: 82.4769352 + +- temperature: 268.0000000 + free_energy: 11.6452438 + entropy: 75.1164349 + heat_capacity: 82.6991699 + +- temperature: 270.0000000 + free_energy: 11.4943947 + entropy: 75.7321141 + heat_capacity: 82.9173785 + +- temperature: 272.0000000 + free_energy: 11.3423173 + entropy: 76.3448454 + heat_capacity: 83.1316513 + +- temperature: 274.0000000 + free_energy: 11.1890173 + entropy: 76.9546434 + heat_capacity: 83.3420764 + +- temperature: 276.0000000 + free_energy: 11.0345007 + entropy: 77.5615231 + heat_capacity: 83.5487396 + +- temperature: 278.0000000 + free_energy: 10.8787732 + entropy: 78.1654998 + heat_capacity: 83.7517245 + +- temperature: 280.0000000 + free_energy: 10.7218406 + entropy: 78.7665891 + heat_capacity: 83.9511129 + +- temperature: 282.0000000 + free_energy: 10.5637087 + entropy: 79.3648067 + heat_capacity: 84.1469840 + +- temperature: 284.0000000 + free_energy: 10.4043833 + entropy: 79.9601687 + heat_capacity: 84.3394154 + +- temperature: 286.0000000 + free_energy: 10.2438699 + entropy: 80.5526912 + heat_capacity: 84.5284826 + +- temperature: 288.0000000 + free_energy: 10.0821744 + entropy: 81.1423907 + heat_capacity: 84.7142591 + +- temperature: 290.0000000 + free_energy: 9.9193022 + entropy: 81.7292837 + heat_capacity: 84.8968167 + +- temperature: 292.0000000 + free_energy: 9.7552591 + entropy: 82.3133869 + heat_capacity: 85.0762253 + +- temperature: 294.0000000 + free_energy: 9.5900505 + entropy: 82.8947171 + heat_capacity: 85.2525531 + +- temperature: 296.0000000 + free_energy: 9.4236821 + entropy: 83.4732912 + heat_capacity: 85.4258666 + +- temperature: 298.0000000 + free_energy: 9.2561592 + entropy: 84.0491264 + heat_capacity: 85.5962304 + +- temperature: 300.0000000 + free_energy: 9.0874874 + entropy: 84.6222396 + heat_capacity: 85.7637079 + +- temperature: 302.0000000 + free_energy: 8.9176720 + entropy: 85.1926482 + heat_capacity: 85.9283605 + +- temperature: 304.0000000 + free_energy: 8.7467186 + entropy: 85.7603694 + heat_capacity: 86.0902485 + +- temperature: 306.0000000 + free_energy: 8.5746324 + entropy: 86.3254204 + heat_capacity: 86.2494302 + +- temperature: 308.0000000 + free_energy: 8.4014187 + entropy: 86.8878187 + heat_capacity: 86.4059630 + +- temperature: 310.0000000 + free_energy: 8.2270828 + entropy: 87.4475816 + heat_capacity: 86.5599024 + +- temperature: 312.0000000 + free_energy: 8.0516301 + entropy: 88.0047265 + heat_capacity: 86.7113029 + +- temperature: 314.0000000 + free_energy: 7.8750657 + entropy: 88.5592708 + heat_capacity: 86.8602174 + +- temperature: 316.0000000 + free_energy: 7.6973947 + entropy: 89.1112319 + heat_capacity: 87.0066977 + +- temperature: 318.0000000 + free_energy: 7.5186224 + entropy: 89.6606272 + heat_capacity: 87.1507942 + +- temperature: 320.0000000 + free_energy: 7.3387539 + entropy: 90.2074741 + heat_capacity: 87.2925560 + +- temperature: 322.0000000 + free_energy: 7.1577942 + entropy: 90.7517899 + heat_capacity: 87.4320313 + +- temperature: 324.0000000 + free_energy: 6.9757484 + entropy: 91.2935920 + heat_capacity: 87.5692669 + +- temperature: 326.0000000 + free_energy: 6.7926215 + entropy: 91.8328977 + heat_capacity: 87.7043085 + +- temperature: 328.0000000 + free_energy: 6.6084185 + entropy: 92.3697242 + heat_capacity: 87.8372006 + +- temperature: 330.0000000 + free_energy: 6.4231443 + entropy: 92.9040888 + heat_capacity: 87.9679870 + +- temperature: 332.0000000 + free_energy: 6.2368038 + entropy: 93.4360086 + heat_capacity: 88.0967100 + +- temperature: 334.0000000 + free_energy: 6.0494019 + entropy: 93.9655006 + heat_capacity: 88.2234111 + +- temperature: 336.0000000 + free_energy: 5.8609434 + entropy: 94.4925820 + heat_capacity: 88.3481308 + +- temperature: 338.0000000 + free_energy: 5.6714331 + entropy: 95.0172698 + heat_capacity: 88.4709088 + +- temperature: 340.0000000 + free_energy: 5.4808759 + entropy: 95.5395807 + heat_capacity: 88.5917835 + +- temperature: 342.0000000 + free_energy: 5.2892764 + entropy: 96.0595316 + heat_capacity: 88.7107926 + +- temperature: 344.0000000 + free_energy: 5.0966393 + entropy: 96.5771394 + heat_capacity: 88.8279730 + +- temperature: 346.0000000 + free_energy: 4.9029694 + entropy: 97.0924206 + heat_capacity: 88.9433606 + +- temperature: 348.0000000 + free_energy: 4.7082712 + entropy: 97.6053918 + heat_capacity: 89.0569904 + +- temperature: 350.0000000 + free_energy: 4.5125493 + entropy: 98.1160696 + heat_capacity: 89.1688968 + +- temperature: 352.0000000 + free_energy: 4.3158084 + entropy: 98.6244704 + heat_capacity: 89.2791132 + +- temperature: 354.0000000 + free_energy: 4.1180530 + entropy: 99.1306104 + heat_capacity: 89.3876724 + +- temperature: 356.0000000 + free_energy: 3.9192875 + entropy: 99.6345060 + heat_capacity: 89.4946062 + +- temperature: 358.0000000 + free_energy: 3.7195164 + entropy: 100.1361732 + heat_capacity: 89.5999458 + +- temperature: 360.0000000 + free_energy: 3.5187443 + entropy: 100.6356280 + heat_capacity: 89.7037219 + +- temperature: 362.0000000 + free_energy: 3.3169754 + entropy: 101.1328865 + heat_capacity: 89.8059641 + +- temperature: 364.0000000 + free_energy: 3.1142142 + entropy: 101.6279644 + heat_capacity: 89.9067016 + +- temperature: 366.0000000 + free_energy: 2.9104650 + entropy: 102.1208774 + heat_capacity: 90.0059628 + +- temperature: 368.0000000 + free_energy: 2.7057321 + entropy: 102.6116413 + heat_capacity: 90.1037756 + +- temperature: 370.0000000 + free_energy: 2.5000198 + entropy: 103.1002715 + heat_capacity: 90.2001671 + +- temperature: 372.0000000 + free_energy: 2.2933324 + entropy: 103.5867834 + heat_capacity: 90.2951638 + +- temperature: 374.0000000 + free_energy: 2.0856741 + entropy: 104.0711923 + heat_capacity: 90.3887918 + +- temperature: 376.0000000 + free_energy: 1.8770490 + entropy: 104.5535135 + heat_capacity: 90.4810765 + +- temperature: 378.0000000 + free_energy: 1.6674614 + entropy: 105.0337619 + heat_capacity: 90.5720427 + +- temperature: 380.0000000 + free_energy: 1.4569154 + entropy: 105.5119527 + heat_capacity: 90.6617145 + +- temperature: 382.0000000 + free_energy: 1.2454150 + entropy: 105.9881007 + heat_capacity: 90.7501159 + +- temperature: 384.0000000 + free_energy: 1.0329643 + entropy: 106.4622206 + heat_capacity: 90.8372700 + +- temperature: 386.0000000 + free_energy: 0.8195674 + entropy: 106.9343271 + heat_capacity: 90.9231994 + +- temperature: 388.0000000 + free_energy: 0.6052283 + entropy: 107.4044348 + heat_capacity: 91.0079265 + +- temperature: 390.0000000 + free_energy: 0.3899510 + entropy: 107.8725580 + heat_capacity: 91.0914729 + +- temperature: 392.0000000 + free_energy: 0.1737394 + entropy: 108.3387111 + heat_capacity: 91.1738598 + +- temperature: 394.0000000 + free_energy: -0.0434025 + entropy: 108.8029082 + heat_capacity: 91.2551080 + +- temperature: 396.0000000 + free_energy: -0.2614709 + entropy: 109.2651635 + heat_capacity: 91.3352380 + +- temperature: 398.0000000 + free_energy: -0.4804619 + entropy: 109.7254910 + heat_capacity: 91.4142695 + +- temperature: 400.0000000 + free_energy: -0.7003716 + entropy: 110.1839045 + heat_capacity: 91.4922220 + +- temperature: 402.0000000 + free_energy: -0.9211963 + entropy: 110.6404178 + heat_capacity: 91.5691147 + +- temperature: 404.0000000 + free_energy: -1.1429320 + entropy: 111.0950445 + heat_capacity: 91.6449661 + +- temperature: 406.0000000 + free_energy: -1.3655752 + entropy: 111.5477982 + heat_capacity: 91.7197944 + +- temperature: 408.0000000 + free_energy: -1.5891220 + entropy: 111.9986923 + heat_capacity: 91.7936176 + +- temperature: 410.0000000 + free_energy: -1.8135687 + entropy: 112.4477400 + heat_capacity: 91.8664532 + +- temperature: 412.0000000 + free_energy: -2.0389117 + entropy: 112.8949547 + heat_capacity: 91.9383181 + +- temperature: 414.0000000 + free_energy: -2.2651473 + entropy: 113.3403494 + heat_capacity: 92.0092293 + +- temperature: 416.0000000 + free_energy: -2.4922719 + entropy: 113.7839371 + heat_capacity: 92.0792031 + +- temperature: 418.0000000 + free_energy: -2.7202819 + entropy: 114.2257306 + heat_capacity: 92.1482556 + +- temperature: 420.0000000 + free_energy: -2.9491736 + entropy: 114.6657428 + heat_capacity: 92.2164024 + +- temperature: 422.0000000 + free_energy: -3.1789437 + entropy: 115.1039863 + heat_capacity: 92.2836591 + +- temperature: 424.0000000 + free_energy: -3.4095884 + entropy: 115.5404736 + heat_capacity: 92.3500406 + +- temperature: 426.0000000 + free_energy: -3.6411044 + entropy: 115.9752172 + heat_capacity: 92.4155619 + +- temperature: 428.0000000 + free_energy: -3.8734881 + entropy: 116.4082295 + heat_capacity: 92.4802372 + +- temperature: 430.0000000 + free_energy: -4.1067362 + entropy: 116.8395226 + heat_capacity: 92.5440809 + +- temperature: 432.0000000 + free_energy: -4.3408451 + entropy: 117.2691087 + heat_capacity: 92.6071068 + +- temperature: 434.0000000 + free_energy: -4.5758115 + entropy: 117.6969998 + heat_capacity: 92.6693285 + +- temperature: 436.0000000 + free_energy: -4.8116320 + entropy: 118.1232078 + heat_capacity: 92.7307594 + +- temperature: 438.0000000 + free_energy: -5.0483032 + entropy: 118.5477446 + heat_capacity: 92.7914125 + +- temperature: 440.0000000 + free_energy: -5.2858218 + entropy: 118.9706219 + heat_capacity: 92.8513006 + +- temperature: 442.0000000 + free_energy: -5.5241846 + entropy: 119.3918512 + heat_capacity: 92.9104362 + +- temperature: 444.0000000 + free_energy: -5.7633882 + entropy: 119.8114441 + heat_capacity: 92.9688318 + +- temperature: 446.0000000 + free_energy: -6.0034293 + entropy: 120.2294120 + heat_capacity: 93.0264992 + +- temperature: 448.0000000 + free_energy: -6.2443047 + entropy: 120.6457662 + heat_capacity: 93.0834503 + +- temperature: 450.0000000 + free_energy: -6.4860113 + entropy: 121.0605180 + heat_capacity: 93.1396967 + +- temperature: 452.0000000 + free_energy: -6.7285457 + entropy: 121.4736783 + heat_capacity: 93.1952498 + +- temperature: 454.0000000 + free_energy: -6.9719049 + entropy: 121.8852584 + heat_capacity: 93.2501207 + +- temperature: 456.0000000 + free_energy: -7.2160857 + entropy: 122.2952689 + heat_capacity: 93.3043202 + +- temperature: 458.0000000 + free_energy: -7.4610850 + entropy: 122.7037209 + heat_capacity: 93.3578592 + +- temperature: 460.0000000 + free_energy: -7.7068996 + entropy: 123.1106250 + heat_capacity: 93.4107479 + +- temperature: 462.0000000 + free_energy: -7.9535264 + entropy: 123.5159918 + heat_capacity: 93.4629969 + +- temperature: 464.0000000 + free_energy: -8.2009625 + entropy: 123.9198319 + heat_capacity: 93.5146161 + +- temperature: 466.0000000 + free_energy: -8.4492048 + entropy: 124.3221557 + heat_capacity: 93.5656154 + +- temperature: 468.0000000 + free_energy: -8.6982501 + entropy: 124.7229737 + heat_capacity: 93.6160046 + +- temperature: 470.0000000 + free_energy: -8.9480957 + entropy: 125.1222959 + heat_capacity: 93.6657932 + +- temperature: 472.0000000 + free_energy: -9.1987383 + entropy: 125.5201327 + heat_capacity: 93.7149904 + +- temperature: 474.0000000 + free_energy: -9.4501752 + entropy: 125.9164941 + heat_capacity: 93.7636055 + +- temperature: 476.0000000 + free_energy: -9.7024033 + entropy: 126.3113901 + heat_capacity: 93.8116475 + +- temperature: 478.0000000 + free_energy: -9.9554198 + entropy: 126.7048306 + heat_capacity: 93.8591251 + +- temperature: 480.0000000 + free_energy: -10.2092217 + entropy: 127.0968254 + heat_capacity: 93.9060470 + +- temperature: 482.0000000 + free_energy: -10.4638061 + entropy: 127.4873842 + heat_capacity: 93.9524218 + +- temperature: 484.0000000 + free_energy: -10.7191703 + entropy: 127.8765167 + heat_capacity: 93.9982577 + +- temperature: 486.0000000 + free_energy: -10.9753113 + entropy: 128.2642325 + heat_capacity: 94.0435629 + +- temperature: 488.0000000 + free_energy: -11.2322263 + entropy: 128.6505410 + heat_capacity: 94.0883454 + +- temperature: 490.0000000 + free_energy: -11.4899125 + entropy: 129.0354515 + heat_capacity: 94.1326132 + +- temperature: 492.0000000 + free_energy: -11.7483672 + entropy: 129.4189735 + heat_capacity: 94.1763739 + +- temperature: 494.0000000 + free_energy: -12.0075875 + entropy: 129.8011162 + heat_capacity: 94.2196351 + +- temperature: 496.0000000 + free_energy: -12.2675707 + entropy: 130.1818886 + heat_capacity: 94.2624044 + +- temperature: 498.0000000 + free_energy: -12.5283141 + entropy: 130.5612999 + heat_capacity: 94.3046889 + +- temperature: 500.0000000 + free_energy: -12.7898150 + entropy: 130.9393590 + heat_capacity: 94.3464959 + +- temperature: 502.0000000 + free_energy: -13.0520707 + entropy: 131.3160748 + heat_capacity: 94.3878325 + +- temperature: 504.0000000 + free_energy: -13.3150784 + entropy: 131.6914562 + heat_capacity: 94.4287055 + +- temperature: 506.0000000 + free_energy: -13.5788356 + entropy: 132.0655119 + heat_capacity: 94.4691217 + +- temperature: 508.0000000 + free_energy: -13.8433396 + entropy: 132.4382505 + heat_capacity: 94.5090879 + +- temperature: 510.0000000 + free_energy: -14.1085877 + entropy: 132.8096808 + heat_capacity: 94.5486106 + +- temperature: 512.0000000 + free_energy: -14.3745774 + entropy: 133.1798111 + heat_capacity: 94.5876962 + +- temperature: 514.0000000 + free_energy: -14.6413061 + entropy: 133.5486499 + heat_capacity: 94.6263510 + +- temperature: 516.0000000 + free_energy: -14.9087712 + entropy: 133.9162057 + heat_capacity: 94.6645813 + +- temperature: 518.0000000 + free_energy: -15.1769701 + entropy: 134.2824867 + heat_capacity: 94.7023932 + +- temperature: 520.0000000 + free_energy: -15.4459003 + entropy: 134.6475010 + heat_capacity: 94.7397927 + +- temperature: 522.0000000 + free_energy: -15.7155593 + entropy: 135.0112570 + heat_capacity: 94.7767856 + +- temperature: 524.0000000 + free_energy: -15.9859445 + entropy: 135.3737626 + heat_capacity: 94.8133777 + +- temperature: 526.0000000 + free_energy: -16.2570535 + entropy: 135.7350259 + heat_capacity: 94.8495748 + +- temperature: 528.0000000 + free_energy: -16.5288838 + entropy: 136.0950548 + heat_capacity: 94.8853823 + +- temperature: 530.0000000 + free_energy: -16.8014329 + entropy: 136.4538572 + heat_capacity: 94.9208059 + +- temperature: 532.0000000 + free_energy: -17.0746984 + entropy: 136.8114408 + heat_capacity: 94.9558509 + +- temperature: 534.0000000 + free_energy: -17.3486778 + entropy: 137.1678135 + heat_capacity: 94.9905226 + +- temperature: 536.0000000 + free_energy: -17.6233688 + entropy: 137.5229829 + heat_capacity: 95.0248262 + +- temperature: 538.0000000 + free_energy: -17.8987690 + entropy: 137.8769565 + heat_capacity: 95.0587668 + +- temperature: 540.0000000 + free_energy: -18.1748759 + entropy: 138.2297420 + heat_capacity: 95.0923495 + +- temperature: 542.0000000 + free_energy: -18.4516871 + entropy: 138.5813468 + heat_capacity: 95.1255792 + +- temperature: 544.0000000 + free_energy: -18.7292005 + entropy: 138.9317782 + heat_capacity: 95.1584608 + +- temperature: 546.0000000 + free_energy: -19.0074135 + entropy: 139.2810438 + heat_capacity: 95.1909991 + +- temperature: 548.0000000 + free_energy: -19.2863239 + entropy: 139.6291506 + heat_capacity: 95.2231987 + +- temperature: 550.0000000 + free_energy: -19.5659293 + entropy: 139.9761060 + heat_capacity: 95.2550643 + +- temperature: 552.0000000 + free_energy: -19.8462275 + entropy: 140.3219171 + heat_capacity: 95.2866004 + +- temperature: 554.0000000 + free_energy: -20.1272162 + entropy: 140.6665910 + heat_capacity: 95.3178116 + +- temperature: 556.0000000 + free_energy: -20.4088931 + entropy: 141.0101347 + heat_capacity: 95.3487021 + +- temperature: 558.0000000 + free_energy: -20.6912560 + entropy: 141.3525552 + heat_capacity: 95.3792764 + +- temperature: 560.0000000 + free_energy: -20.9743026 + entropy: 141.6938594 + heat_capacity: 95.4095386 + +- temperature: 562.0000000 + free_energy: -21.2580307 + entropy: 142.0340542 + heat_capacity: 95.4394930 + +- temperature: 564.0000000 + free_energy: -21.5424381 + entropy: 142.3731463 + heat_capacity: 95.4691436 + +- temperature: 566.0000000 + free_energy: -21.8275226 + entropy: 142.7111425 + heat_capacity: 95.4984945 + +- temperature: 568.0000000 + free_energy: -22.1132819 + entropy: 143.0480495 + heat_capacity: 95.5275497 + +- temperature: 570.0000000 + free_energy: -22.3997140 + entropy: 143.3838739 + heat_capacity: 95.5563131 + +- temperature: 572.0000000 + free_energy: -22.6868167 + entropy: 143.7186223 + heat_capacity: 95.5847885 + +- temperature: 574.0000000 + free_energy: -22.9745878 + entropy: 144.0523012 + heat_capacity: 95.6129797 + +- temperature: 576.0000000 + free_energy: -23.2630252 + entropy: 144.3849170 + heat_capacity: 95.6408905 + +- temperature: 578.0000000 + free_energy: -23.5521268 + entropy: 144.7164762 + heat_capacity: 95.6685245 + +- temperature: 580.0000000 + free_energy: -23.8418904 + entropy: 145.0469850 + heat_capacity: 95.6958853 + +- temperature: 582.0000000 + free_energy: -24.1323140 + entropy: 145.3764499 + heat_capacity: 95.7229765 + +- temperature: 584.0000000 + free_energy: -24.4233955 + entropy: 145.7048770 + heat_capacity: 95.7498015 + +- temperature: 586.0000000 + free_energy: -24.7151328 + entropy: 146.0322725 + heat_capacity: 95.7763638 + +- temperature: 588.0000000 + free_energy: -25.0075239 + entropy: 146.3586426 + heat_capacity: 95.8026668 + +- temperature: 590.0000000 + free_energy: -25.3005667 + entropy: 146.6839933 + heat_capacity: 95.8287138 + +- temperature: 592.0000000 + free_energy: -25.5942592 + entropy: 147.0083308 + heat_capacity: 95.8545081 + +- temperature: 594.0000000 + free_energy: -25.8885994 + entropy: 147.3316609 + heat_capacity: 95.8800529 + +- temperature: 596.0000000 + free_energy: -26.1835852 + entropy: 147.6539897 + heat_capacity: 95.9053513 + +- temperature: 598.0000000 + free_energy: -26.4792147 + entropy: 147.9753230 + heat_capacity: 95.9304066 + +- temperature: 600.0000000 + free_energy: -26.7754858 + entropy: 148.2956666 + heat_capacity: 95.9552217 + +- temperature: 602.0000000 + free_energy: -27.0723967 + entropy: 148.6150264 + heat_capacity: 95.9797997 + +- temperature: 604.0000000 + free_energy: -27.3699453 + entropy: 148.9334080 + heat_capacity: 96.0041435 + +- temperature: 606.0000000 + free_energy: -27.6681297 + entropy: 149.2508173 + heat_capacity: 96.0282562 + +- temperature: 608.0000000 + free_energy: -27.9669479 + entropy: 149.5672598 + heat_capacity: 96.0521406 + +- temperature: 610.0000000 + free_energy: -28.2663981 + entropy: 149.8827411 + heat_capacity: 96.0757995 + +- temperature: 612.0000000 + free_energy: -28.5664782 + entropy: 150.1972669 + heat_capacity: 96.0992357 + +- temperature: 614.0000000 + free_energy: -28.8671865 + entropy: 150.5108425 + heat_capacity: 96.1224521 + +- temperature: 616.0000000 + free_energy: -29.1685210 + entropy: 150.8234736 + heat_capacity: 96.1454512 + +- temperature: 618.0000000 + free_energy: -29.4704798 + entropy: 151.1351654 + heat_capacity: 96.1682358 + +- temperature: 620.0000000 + free_energy: -29.7730610 + entropy: 151.4459235 + heat_capacity: 96.1908086 + +- temperature: 622.0000000 + free_energy: -30.0762629 + entropy: 151.7557531 + heat_capacity: 96.2131720 + +- temperature: 624.0000000 + free_energy: -30.3800834 + entropy: 152.0646595 + heat_capacity: 96.2353288 + +- temperature: 626.0000000 + free_energy: -30.6845209 + entropy: 152.3726480 + heat_capacity: 96.2572812 + +- temperature: 628.0000000 + free_energy: -30.9895734 + entropy: 152.6797237 + heat_capacity: 96.2790320 + +- temperature: 630.0000000 + free_energy: -31.2952392 + entropy: 152.9858919 + heat_capacity: 96.3005834 + +- temperature: 632.0000000 + free_energy: -31.6015164 + entropy: 153.2911577 + heat_capacity: 96.3219380 + +- temperature: 634.0000000 + free_energy: -31.9084032 + entropy: 153.5955261 + heat_capacity: 96.3430980 + +- temperature: 636.0000000 + free_energy: -32.2158979 + entropy: 153.8990022 + heat_capacity: 96.3640658 + +- temperature: 638.0000000 + free_energy: -32.5239986 + entropy: 154.2015911 + heat_capacity: 96.3848437 + +- temperature: 640.0000000 + free_energy: -32.8327037 + entropy: 154.5032976 + heat_capacity: 96.4054340 + +- temperature: 642.0000000 + free_energy: -33.1420112 + entropy: 154.8041267 + heat_capacity: 96.4258388 + +- temperature: 644.0000000 + free_energy: -33.4519196 + entropy: 155.1040833 + heat_capacity: 96.4460605 + +- temperature: 646.0000000 + free_energy: -33.7624270 + entropy: 155.4031721 + heat_capacity: 96.4661011 + +- temperature: 648.0000000 + free_energy: -34.0735317 + entropy: 155.7013982 + heat_capacity: 96.4859628 + +- temperature: 650.0000000 + free_energy: -34.3852320 + entropy: 155.9987661 + heat_capacity: 96.5056478 + +- temperature: 652.0000000 + free_energy: -34.6975262 + entropy: 156.2952806 + heat_capacity: 96.5251580 + +- temperature: 654.0000000 + free_energy: -35.0104126 + entropy: 156.5909465 + heat_capacity: 96.5444955 + +- temperature: 656.0000000 + free_energy: -35.3238894 + entropy: 156.8857684 + heat_capacity: 96.5636623 + +- temperature: 658.0000000 + free_energy: -35.6379551 + entropy: 157.1797509 + heat_capacity: 96.5826605 + +- temperature: 660.0000000 + free_energy: -35.9526079 + entropy: 157.4728986 + heat_capacity: 96.6014919 + +- temperature: 662.0000000 + free_energy: -36.2678461 + entropy: 157.7652160 + heat_capacity: 96.6201585 + +- temperature: 664.0000000 + free_energy: -36.5836682 + entropy: 158.0567077 + heat_capacity: 96.6386623 + +- temperature: 666.0000000 + free_energy: -36.9000724 + entropy: 158.3473781 + heat_capacity: 96.6570050 + +- temperature: 668.0000000 + free_energy: -37.2170571 + entropy: 158.6372317 + heat_capacity: 96.6751885 + +- temperature: 670.0000000 + free_energy: -37.5346208 + entropy: 158.9262729 + heat_capacity: 96.6932147 + +- temperature: 672.0000000 + free_energy: -37.8527617 + entropy: 159.2145061 + heat_capacity: 96.7110853 + +- temperature: 674.0000000 + free_energy: -38.1714783 + entropy: 159.5019356 + heat_capacity: 96.7288021 + +- temperature: 676.0000000 + free_energy: -38.4907689 + entropy: 159.7885657 + heat_capacity: 96.7463669 + +- temperature: 678.0000000 + free_energy: -38.8106320 + entropy: 160.0744007 + heat_capacity: 96.7637813 + +- temperature: 680.0000000 + free_energy: -39.1310660 + entropy: 160.3594448 + heat_capacity: 96.7810471 + +- temperature: 682.0000000 + free_energy: -39.4520693 + entropy: 160.6437024 + heat_capacity: 96.7981660 + +- temperature: 684.0000000 + free_energy: -39.7736403 + entropy: 160.9271774 + heat_capacity: 96.8151395 + +- temperature: 686.0000000 + free_energy: -40.0957774 + entropy: 161.2098741 + heat_capacity: 96.8319694 + +- temperature: 688.0000000 + free_energy: -40.4184792 + entropy: 161.4917967 + heat_capacity: 96.8486571 + +- temperature: 690.0000000 + free_energy: -40.7417441 + entropy: 161.7729491 + heat_capacity: 96.8652044 + +- temperature: 692.0000000 + free_energy: -41.0655705 + entropy: 162.0533354 + heat_capacity: 96.8816128 + +- temperature: 694.0000000 + free_energy: -41.3899570 + entropy: 162.3329598 + heat_capacity: 96.8978837 + +- temperature: 696.0000000 + free_energy: -41.7149019 + entropy: 162.6118260 + heat_capacity: 96.9140188 + +- temperature: 698.0000000 + free_energy: -42.0404038 + entropy: 162.8899382 + heat_capacity: 96.9300195 + +- temperature: 700.0000000 + free_energy: -42.3664611 + entropy: 163.1673002 + heat_capacity: 96.9458873 + +- temperature: 702.0000000 + free_energy: -42.6930725 + entropy: 163.4439160 + heat_capacity: 96.9616236 + +- temperature: 704.0000000 + free_energy: -43.0202363 + entropy: 163.7197894 + heat_capacity: 96.9772299 + +- temperature: 706.0000000 + free_energy: -43.3479511 + entropy: 163.9949242 + heat_capacity: 96.9927076 + +- temperature: 708.0000000 + free_energy: -43.6762155 + entropy: 164.2693244 + heat_capacity: 97.0080582 + +- temperature: 710.0000000 + free_energy: -44.0050279 + entropy: 164.5429936 + heat_capacity: 97.0232829 + +- temperature: 712.0000000 + free_energy: -44.3343870 + entropy: 164.8159357 + heat_capacity: 97.0383831 + +- temperature: 714.0000000 + free_energy: -44.6642912 + entropy: 165.0881543 + heat_capacity: 97.0533603 + +- temperature: 716.0000000 + free_energy: -44.9947391 + entropy: 165.3596532 + heat_capacity: 97.0682156 + +- temperature: 718.0000000 + free_energy: -45.3257293 + entropy: 165.6304361 + heat_capacity: 97.0829505 + +- temperature: 720.0000000 + free_energy: -45.6572604 + entropy: 165.9005065 + heat_capacity: 97.0975662 + +- temperature: 722.0000000 + free_energy: -45.9893309 + entropy: 166.1698682 + heat_capacity: 97.1120639 + +- temperature: 724.0000000 + free_energy: -46.3219394 + entropy: 166.4385247 + heat_capacity: 97.1264450 + +- temperature: 726.0000000 + free_energy: -46.6550845 + entropy: 166.7064796 + heat_capacity: 97.1407107 + +- temperature: 728.0000000 + free_energy: -46.9887648 + entropy: 166.9737364 + heat_capacity: 97.1548622 + +- temperature: 730.0000000 + free_energy: -47.3229790 + entropy: 167.2402987 + heat_capacity: 97.1689006 + +- temperature: 732.0000000 + free_energy: -47.6577256 + entropy: 167.5061699 + heat_capacity: 97.1828273 + +- temperature: 734.0000000 + free_energy: -47.9930032 + entropy: 167.7713535 + heat_capacity: 97.1966433 + +- temperature: 736.0000000 + free_energy: -48.3288105 + entropy: 168.0358530 + heat_capacity: 97.2103499 + +- temperature: 738.0000000 + free_energy: -48.6651462 + entropy: 168.2996718 + heat_capacity: 97.2239482 + +- temperature: 740.0000000 + free_energy: -49.0020088 + entropy: 168.5628132 + heat_capacity: 97.2374392 + +- temperature: 742.0000000 + free_energy: -49.3393970 + entropy: 168.8252807 + heat_capacity: 97.2508242 + +- temperature: 744.0000000 + free_energy: -49.6773095 + entropy: 169.0870775 + heat_capacity: 97.2641042 + +- temperature: 746.0000000 + free_energy: -50.0157448 + entropy: 169.3482071 + heat_capacity: 97.2772804 + +- temperature: 748.0000000 + free_energy: -50.3547018 + entropy: 169.6086726 + heat_capacity: 97.2903537 + +- temperature: 750.0000000 + free_energy: -50.6941791 + entropy: 169.8684774 + heat_capacity: 97.3033253 + +- temperature: 752.0000000 + free_energy: -51.0341753 + entropy: 170.1276248 + heat_capacity: 97.3161961 + +- temperature: 754.0000000 + free_energy: -51.3746892 + entropy: 170.3861178 + heat_capacity: 97.3289673 + +- temperature: 756.0000000 + free_energy: -51.7157193 + entropy: 170.6439599 + heat_capacity: 97.3416398 + +- temperature: 758.0000000 + free_energy: -52.0572646 + entropy: 170.9011540 + heat_capacity: 97.3542147 + +- temperature: 760.0000000 + free_energy: -52.3993235 + entropy: 171.1577035 + heat_capacity: 97.3666929 + +- temperature: 762.0000000 + free_energy: -52.7418950 + entropy: 171.4136114 + heat_capacity: 97.3790755 + +- temperature: 764.0000000 + free_energy: -53.0849776 + entropy: 171.6688808 + heat_capacity: 97.3913634 + +- temperature: 766.0000000 + free_energy: -53.4285701 + entropy: 171.9235148 + heat_capacity: 97.4035575 + +- temperature: 768.0000000 + free_energy: -53.7726712 + entropy: 172.1775166 + heat_capacity: 97.4156588 + +- temperature: 770.0000000 + free_energy: -54.1172797 + entropy: 172.4308890 + heat_capacity: 97.4276682 + +- temperature: 772.0000000 + free_energy: -54.4623943 + entropy: 172.6836353 + heat_capacity: 97.4395867 + +- temperature: 774.0000000 + free_energy: -54.8080138 + entropy: 172.9357584 + heat_capacity: 97.4514152 + +- temperature: 776.0000000 + free_energy: -55.1541369 + entropy: 173.1872612 + heat_capacity: 97.4631545 + +- temperature: 778.0000000 + free_energy: -55.5007625 + entropy: 173.4381467 + heat_capacity: 97.4748056 + +- temperature: 780.0000000 + free_energy: -55.8478891 + entropy: 173.6884180 + heat_capacity: 97.4863693 + +- temperature: 782.0000000 + free_energy: -56.1955157 + entropy: 173.9380778 + heat_capacity: 97.4978465 + +- temperature: 784.0000000 + free_energy: -56.5436410 + entropy: 174.1871292 + heat_capacity: 97.5092380 + +- temperature: 786.0000000 + free_energy: -56.8922638 + entropy: 174.4355749 + heat_capacity: 97.5205448 + +- temperature: 788.0000000 + free_energy: -57.2413829 + entropy: 174.6834179 + heat_capacity: 97.5317675 + +- temperature: 790.0000000 + free_energy: -57.5909971 + entropy: 174.9306609 + heat_capacity: 97.5429072 + +- temperature: 792.0000000 + free_energy: -57.9411052 + entropy: 175.1773069 + heat_capacity: 97.5539644 + +- temperature: 794.0000000 + free_energy: -58.2917059 + entropy: 175.4233587 + heat_capacity: 97.5649402 + +- temperature: 796.0000000 + free_energy: -58.6427982 + entropy: 175.6688189 + heat_capacity: 97.5758352 + +- temperature: 798.0000000 + free_energy: -58.9943808 + entropy: 175.9136904 + heat_capacity: 97.5866503 + +- temperature: 800.0000000 + free_energy: -59.3464526 + entropy: 176.1579760 + heat_capacity: 97.5973862 + +- temperature: 802.0000000 + free_energy: -59.6990123 + entropy: 176.4016783 + heat_capacity: 97.6080437 + +- temperature: 804.0000000 + free_energy: -60.0520589 + entropy: 176.6448000 + heat_capacity: 97.6186236 + +- temperature: 806.0000000 + free_energy: -60.4055912 + entropy: 176.8873439 + heat_capacity: 97.6291266 + +- temperature: 808.0000000 + free_energy: -60.7596079 + entropy: 177.1293127 + heat_capacity: 97.6395534 + +- temperature: 810.0000000 + free_energy: -61.1141080 + entropy: 177.3707090 + heat_capacity: 97.6499047 + +- temperature: 812.0000000 + free_energy: -61.4690904 + entropy: 177.6115353 + heat_capacity: 97.6601814 + +- temperature: 814.0000000 + free_energy: -61.8245538 + entropy: 177.8517945 + heat_capacity: 97.6703840 + +- temperature: 816.0000000 + free_energy: -62.1804972 + entropy: 178.0914889 + heat_capacity: 97.6805134 + +- temperature: 818.0000000 + free_energy: -62.5369194 + entropy: 178.3306214 + heat_capacity: 97.6905702 + +- temperature: 820.0000000 + free_energy: -62.8938193 + entropy: 178.5691943 + heat_capacity: 97.7005550 + +- temperature: 822.0000000 + free_energy: -63.2511958 + entropy: 178.8072103 + heat_capacity: 97.7104687 + +- temperature: 824.0000000 + free_energy: -63.6090477 + entropy: 179.0446719 + heat_capacity: 97.7203118 + +- temperature: 826.0000000 + free_energy: -63.9673741 + entropy: 179.2815816 + heat_capacity: 97.7300850 + +- temperature: 828.0000000 + free_energy: -64.3261737 + entropy: 179.5179419 + heat_capacity: 97.7397889 + +- temperature: 830.0000000 + free_energy: -64.6854455 + entropy: 179.7537553 + heat_capacity: 97.7494243 + +- temperature: 832.0000000 + free_energy: -65.0451884 + entropy: 179.9890243 + heat_capacity: 97.7589917 + +- temperature: 834.0000000 + free_energy: -65.4054012 + entropy: 180.2237513 + heat_capacity: 97.7684918 + +- temperature: 836.0000000 + free_energy: -65.7660830 + entropy: 180.4579387 + heat_capacity: 97.7779253 + +- temperature: 838.0000000 + free_energy: -66.1272326 + entropy: 180.6915890 + heat_capacity: 97.7872927 + +- temperature: 840.0000000 + free_energy: -66.4888490 + entropy: 180.9247046 + heat_capacity: 97.7965946 + +- temperature: 842.0000000 + free_energy: -66.8509311 + entropy: 181.1572879 + heat_capacity: 97.8058317 + +- temperature: 844.0000000 + free_energy: -67.2134778 + entropy: 181.3893412 + heat_capacity: 97.8150045 + +- temperature: 846.0000000 + free_energy: -67.5764881 + entropy: 181.6208669 + heat_capacity: 97.8241136 + +- temperature: 848.0000000 + free_energy: -67.9399609 + entropy: 181.8518673 + heat_capacity: 97.8331597 + +- temperature: 850.0000000 + free_energy: -68.3038952 + entropy: 182.0823448 + heat_capacity: 97.8421433 + +- temperature: 852.0000000 + free_energy: -68.6682900 + entropy: 182.3123017 + heat_capacity: 97.8510650 + +- temperature: 854.0000000 + free_energy: -69.0331441 + entropy: 182.5417403 + heat_capacity: 97.8599253 + +- temperature: 856.0000000 + free_energy: -69.3984566 + entropy: 182.7706628 + heat_capacity: 97.8687249 + +- temperature: 858.0000000 + free_energy: -69.7642264 + entropy: 182.9990715 + heat_capacity: 97.8774641 + +- temperature: 860.0000000 + free_energy: -70.1304525 + entropy: 183.2269687 + heat_capacity: 97.8861437 + +- temperature: 862.0000000 + free_energy: -70.4971339 + entropy: 183.4543566 + heat_capacity: 97.8947641 + +- temperature: 864.0000000 + free_energy: -70.8642696 + entropy: 183.6812375 + heat_capacity: 97.9033259 + +- temperature: 866.0000000 + free_energy: -71.2318585 + entropy: 183.9076135 + heat_capacity: 97.9118296 + +- temperature: 868.0000000 + free_energy: -71.5998997 + entropy: 184.1334869 + heat_capacity: 97.9202757 + +- temperature: 870.0000000 + free_energy: -71.9683922 + entropy: 184.3588597 + heat_capacity: 97.9286647 + +- temperature: 872.0000000 + free_energy: -72.3373348 + entropy: 184.5837343 + heat_capacity: 97.9369972 + +- temperature: 874.0000000 + free_energy: -72.7067268 + entropy: 184.8081127 + heat_capacity: 97.9452736 + +- temperature: 876.0000000 + free_energy: -73.0765670 + entropy: 185.0319972 + heat_capacity: 97.9534945 + +- temperature: 878.0000000 + free_energy: -73.4468544 + entropy: 185.2553897 + heat_capacity: 97.9616603 + +- temperature: 880.0000000 + free_energy: -73.8175882 + entropy: 185.4782924 + heat_capacity: 97.9697716 + +- temperature: 882.0000000 + free_energy: -74.1887673 + entropy: 185.7007075 + heat_capacity: 97.9778288 + +- temperature: 884.0000000 + free_energy: -74.5603907 + entropy: 185.9226370 + heat_capacity: 97.9858323 + +- temperature: 886.0000000 + free_energy: -74.9324575 + entropy: 186.1440830 + heat_capacity: 97.9937828 + +- temperature: 888.0000000 + free_energy: -75.3049667 + entropy: 186.3650476 + heat_capacity: 98.0016806 + +- temperature: 890.0000000 + free_energy: -75.6779174 + entropy: 186.5855327 + heat_capacity: 98.0095261 + +- temperature: 892.0000000 + free_energy: -76.0513085 + entropy: 186.8055405 + heat_capacity: 98.0173199 + +- temperature: 894.0000000 + free_energy: -76.4251392 + entropy: 187.0250729 + heat_capacity: 98.0250625 + +- temperature: 896.0000000 + free_energy: -76.7994085 + entropy: 187.2441320 + heat_capacity: 98.0327541 + +- temperature: 898.0000000 + free_energy: -77.1741154 + entropy: 187.4627198 + heat_capacity: 98.0403954 + +- temperature: 900.0000000 + free_energy: -77.5492591 + entropy: 187.6808383 + heat_capacity: 98.0479867 + +- temperature: 902.0000000 + free_energy: -77.9248385 + entropy: 187.8984893 + heat_capacity: 98.0555285 + +- temperature: 904.0000000 + free_energy: -78.3008527 + entropy: 188.1156750 + heat_capacity: 98.0630211 + +- temperature: 906.0000000 + free_energy: -78.6773009 + entropy: 188.3323971 + heat_capacity: 98.0704651 + +- temperature: 908.0000000 + free_energy: -79.0541820 + entropy: 188.5486578 + heat_capacity: 98.0778608 + +- temperature: 910.0000000 + free_energy: -79.4314952 + entropy: 188.7644588 + heat_capacity: 98.0852086 + +- temperature: 912.0000000 + free_energy: -79.8092395 + entropy: 188.9798022 + heat_capacity: 98.0925090 + +- temperature: 914.0000000 + free_energy: -80.1874141 + entropy: 189.1946898 + heat_capacity: 98.0997624 + +- temperature: 916.0000000 + free_energy: -80.5660180 + entropy: 189.4091234 + heat_capacity: 98.1069691 + +- temperature: 918.0000000 + free_energy: -80.9450503 + entropy: 189.6231051 + heat_capacity: 98.1141296 + +- temperature: 920.0000000 + free_energy: -81.3245101 + entropy: 189.8366366 + heat_capacity: 98.1212443 + +- temperature: 922.0000000 + free_energy: -81.7043965 + entropy: 190.0497198 + heat_capacity: 98.1283134 + +- temperature: 924.0000000 + free_energy: -82.0847087 + entropy: 190.2623566 + heat_capacity: 98.1353376 + +- temperature: 926.0000000 + free_energy: -82.4654457 + entropy: 190.4745487 + heat_capacity: 98.1423170 + +- temperature: 928.0000000 + free_energy: -82.8466066 + entropy: 190.6862981 + heat_capacity: 98.1492521 + +- temperature: 930.0000000 + free_energy: -83.2281906 + entropy: 190.8976065 + heat_capacity: 98.1561433 + +- temperature: 932.0000000 + free_energy: -83.6101967 + entropy: 191.1084756 + heat_capacity: 98.1629909 + +- temperature: 934.0000000 + free_energy: -83.9926242 + entropy: 191.3189074 + heat_capacity: 98.1697953 + +- temperature: 936.0000000 + free_energy: -84.3754720 + entropy: 191.5289036 + heat_capacity: 98.1765569 + +- temperature: 938.0000000 + free_energy: -84.7587395 + entropy: 191.7384660 + heat_capacity: 98.1832759 + +- temperature: 940.0000000 + free_energy: -85.1424256 + entropy: 191.9475962 + heat_capacity: 98.1899528 + +- temperature: 942.0000000 + free_energy: -85.5265296 + entropy: 192.1562961 + heat_capacity: 98.1965880 + +- temperature: 944.0000000 + free_energy: -85.9110505 + entropy: 192.3645674 + heat_capacity: 98.2031817 + +- temperature: 946.0000000 + free_energy: -86.2959876 + entropy: 192.5724119 + heat_capacity: 98.2097343 + +- temperature: 948.0000000 + free_energy: -86.6813399 + entropy: 192.7798312 + heat_capacity: 98.2162462 + +- temperature: 950.0000000 + free_energy: -87.0671066 + entropy: 192.9868270 + heat_capacity: 98.2227176 + +- temperature: 952.0000000 + free_energy: -87.4532869 + entropy: 193.1934011 + heat_capacity: 98.2291489 + +- temperature: 954.0000000 + free_energy: -87.8398799 + entropy: 193.3995551 + heat_capacity: 98.2355405 + +- temperature: 956.0000000 + free_energy: -88.2268849 + entropy: 193.6052907 + heat_capacity: 98.2418927 + +- temperature: 958.0000000 + free_energy: -88.6143008 + entropy: 193.8106096 + heat_capacity: 98.2482057 + +- temperature: 960.0000000 + free_energy: -89.0021270 + entropy: 194.0155134 + heat_capacity: 98.2544800 + +- temperature: 962.0000000 + free_energy: -89.3903626 + entropy: 194.2200038 + heat_capacity: 98.2607157 + +- temperature: 964.0000000 + free_energy: -89.7790068 + entropy: 194.4240824 + heat_capacity: 98.2669133 + +- temperature: 966.0000000 + free_energy: -90.1680587 + entropy: 194.6277509 + heat_capacity: 98.2730731 + +- temperature: 968.0000000 + free_energy: -90.5575175 + entropy: 194.8310108 + heat_capacity: 98.2791953 + +- temperature: 970.0000000 + free_energy: -90.9473824 + entropy: 195.0338638 + heat_capacity: 98.2852803 + +- temperature: 972.0000000 + free_energy: -91.3376527 + entropy: 195.2363114 + heat_capacity: 98.2913283 + +- temperature: 974.0000000 + free_energy: -91.7283274 + entropy: 195.4383554 + heat_capacity: 98.2973397 + +- temperature: 976.0000000 + free_energy: -92.1194058 + entropy: 195.6399971 + heat_capacity: 98.3033147 + +- temperature: 978.0000000 + free_energy: -92.5108871 + entropy: 195.8412383 + heat_capacity: 98.3092537 + +- temperature: 980.0000000 + free_energy: -92.9027705 + entropy: 196.0420805 + heat_capacity: 98.3151569 + +- temperature: 982.0000000 + free_energy: -93.2950552 + entropy: 196.2425252 + heat_capacity: 98.3210246 + +- temperature: 984.0000000 + free_energy: -93.6877404 + entropy: 196.4425740 + heat_capacity: 98.3268571 + +- temperature: 986.0000000 + free_energy: -94.0808252 + entropy: 196.6422284 + heat_capacity: 98.3326547 + +- temperature: 988.0000000 + free_energy: -94.4743090 + entropy: 196.8414899 + heat_capacity: 98.3384176 + +- temperature: 990.0000000 + free_energy: -94.8681909 + entropy: 197.0403601 + heat_capacity: 98.3441462 + +- temperature: 992.0000000 + free_energy: -95.2624702 + entropy: 197.2388405 + heat_capacity: 98.3498406 + +- temperature: 994.0000000 + free_energy: -95.6571460 + entropy: 197.4369326 + heat_capacity: 98.3555013 + +- temperature: 996.0000000 + free_energy: -96.0522177 + entropy: 197.6346378 + heat_capacity: 98.3611283 + +- temperature: 998.0000000 + free_energy: -96.4476843 + entropy: 197.8319577 + heat_capacity: 98.3667221 + +- temperature: 1000.0000000 + free_energy: -96.8435452 + entropy: 198.0288937 + heat_capacity: 98.3722828 + +- temperature: 1002.0000000 + free_energy: -97.2397996 + entropy: 198.2254473 + heat_capacity: 98.3778108 + +- temperature: 1004.0000000 + free_energy: -97.6364468 + entropy: 198.4216199 + heat_capacity: 98.3833062 + +- temperature: 1006.0000000 + free_energy: -98.0334859 + entropy: 198.6174131 + heat_capacity: 98.3887693 + +- temperature: 1008.0000000 + free_energy: -98.4309162 + entropy: 198.8128283 + heat_capacity: 98.3942005 + +- temperature: 1010.0000000 + free_energy: -98.8287369 + entropy: 199.0078668 + heat_capacity: 98.3995998 + +- temperature: 1012.0000000 + free_energy: -99.2269474 + entropy: 199.2025301 + heat_capacity: 98.4049677 + +- temperature: 1014.0000000 + free_energy: -99.6255468 + entropy: 199.3968197 + heat_capacity: 98.4103042 + +- temperature: 1016.0000000 + free_energy: -100.0245344 + entropy: 199.5907369 + heat_capacity: 98.4156097 + +- temperature: 1018.0000000 + free_energy: -100.4239095 + entropy: 199.7842832 + heat_capacity: 98.4208844 + +- temperature: 1020.0000000 + free_energy: -100.8236713 + entropy: 199.9774599 + heat_capacity: 98.4261286 + +- temperature: 1022.0000000 + free_energy: -101.2238191 + entropy: 200.1702685 + heat_capacity: 98.4313424 + +- temperature: 1024.0000000 + free_energy: -101.6243521 + entropy: 200.3627102 + heat_capacity: 98.4365262 + +- temperature: 1026.0000000 + free_energy: -102.0252697 + entropy: 200.5547866 + heat_capacity: 98.4416800 + +- temperature: 1028.0000000 + free_energy: -102.4265710 + entropy: 200.7464989 + heat_capacity: 98.4468043 + +- temperature: 1030.0000000 + free_energy: -102.8282554 + entropy: 200.9378486 + heat_capacity: 98.4518991 + +- temperature: 1032.0000000 + free_energy: -103.2303222 + entropy: 201.1288368 + heat_capacity: 98.4569647 + +- temperature: 1034.0000000 + free_energy: -103.6327705 + entropy: 201.3194651 + heat_capacity: 98.4620014 + +- temperature: 1036.0000000 + free_energy: -104.0355998 + entropy: 201.5097348 + heat_capacity: 98.4670093 + +- temperature: 1038.0000000 + free_energy: -104.4388092 + entropy: 201.6996471 + heat_capacity: 98.4719887 + +- temperature: 1040.0000000 + free_energy: -104.8423982 + entropy: 201.8892034 + heat_capacity: 98.4769398 + +- temperature: 1042.0000000 + free_energy: -105.2463658 + entropy: 202.0784050 + heat_capacity: 98.4818628 + +- temperature: 1044.0000000 + free_energy: -105.6507115 + entropy: 202.2672532 + heat_capacity: 98.4867579 + +- temperature: 1046.0000000 + free_energy: -106.0554346 + entropy: 202.4557493 + heat_capacity: 98.4916253 + +- temperature: 1048.0000000 + free_energy: -106.4605343 + entropy: 202.6438946 + heat_capacity: 98.4964652 + +- temperature: 1050.0000000 + free_energy: -106.8660100 + entropy: 202.8316904 + heat_capacity: 98.5012779 + +- temperature: 1052.0000000 + free_energy: -107.2718608 + entropy: 203.0191380 + heat_capacity: 98.5060635 + +- temperature: 1054.0000000 + free_energy: -107.6780863 + entropy: 203.2062386 + heat_capacity: 98.5108223 + +- temperature: 1056.0000000 + free_energy: -108.0846856 + entropy: 203.3929936 + heat_capacity: 98.5155544 + +- temperature: 1058.0000000 + free_energy: -108.4916580 + entropy: 203.5794040 + heat_capacity: 98.5202601 + +- temperature: 1060.0000000 + free_energy: -108.8990029 + entropy: 203.7654713 + heat_capacity: 98.5249395 + +- temperature: 1062.0000000 + free_energy: -109.3067197 + entropy: 203.9511967 + heat_capacity: 98.5295928 + +- temperature: 1064.0000000 + free_energy: -109.7148075 + entropy: 204.1365813 + heat_capacity: 98.5342202 + +- temperature: 1066.0000000 + free_energy: -110.1232658 + entropy: 204.3216265 + heat_capacity: 98.5388219 + +- temperature: 1068.0000000 + free_energy: -110.5320938 + entropy: 204.5063334 + heat_capacity: 98.5433982 + +- temperature: 1070.0000000 + free_energy: -110.9412909 + entropy: 204.6907033 + heat_capacity: 98.5479491 + +- temperature: 1072.0000000 + free_energy: -111.3508564 + entropy: 204.8747374 + heat_capacity: 98.5524750 + +- temperature: 1074.0000000 + free_energy: -111.7607896 + entropy: 205.0584368 + heat_capacity: 98.5569758 + +- temperature: 1076.0000000 + free_energy: -112.1710899 + entropy: 205.2418028 + heat_capacity: 98.5614519 + +- temperature: 1078.0000000 + free_energy: -112.5817566 + entropy: 205.4248367 + heat_capacity: 98.5659035 + +- temperature: 1080.0000000 + free_energy: -112.9927890 + entropy: 205.6075394 + heat_capacity: 98.5703306 + +- temperature: 1082.0000000 + free_energy: -113.4041865 + entropy: 205.7899123 + heat_capacity: 98.5747336 + +- temperature: 1084.0000000 + free_energy: -113.8159485 + entropy: 205.9719566 + heat_capacity: 98.5791124 + +- temperature: 1086.0000000 + free_energy: -114.2280741 + entropy: 206.1536733 + heat_capacity: 98.5834674 + +- temperature: 1088.0000000 + free_energy: -114.6405629 + entropy: 206.3350637 + heat_capacity: 98.5877987 + +- temperature: 1090.0000000 + free_energy: -115.0534142 + entropy: 206.5161288 + heat_capacity: 98.5921065 + +- temperature: 1092.0000000 + free_energy: -115.4666272 + entropy: 206.6968699 + heat_capacity: 98.5963909 + +- temperature: 1094.0000000 + free_energy: -115.8802014 + entropy: 206.8772881 + heat_capacity: 98.6006522 + +- temperature: 1096.0000000 + free_energy: -116.2941362 + entropy: 207.0573846 + heat_capacity: 98.6048904 + +- temperature: 1098.0000000 + free_energy: -116.7084308 + entropy: 207.2371604 + heat_capacity: 98.6091057 + +- temperature: 1100.0000000 + free_energy: -117.1230846 + entropy: 207.4166167 + heat_capacity: 98.6132984 + +- temperature: 1102.0000000 + free_energy: -117.5380970 + entropy: 207.5957546 + heat_capacity: 98.6174685 + +- temperature: 1104.0000000 + free_energy: -117.9534674 + entropy: 207.7745752 + heat_capacity: 98.6216163 + +- temperature: 1106.0000000 + free_energy: -118.3691951 + entropy: 207.9530796 + heat_capacity: 98.6257418 + +- temperature: 1108.0000000 + free_energy: -118.7852795 + entropy: 208.1312690 + heat_capacity: 98.6298453 + +- temperature: 1110.0000000 + free_energy: -119.2017200 + entropy: 208.3091444 + heat_capacity: 98.6339269 + +- temperature: 1112.0000000 + free_energy: -119.6185159 + entropy: 208.4867069 + heat_capacity: 98.6379867 + +- temperature: 1114.0000000 + free_energy: -120.0356666 + entropy: 208.6639577 + heat_capacity: 98.6420250 + +- temperature: 1116.0000000 + free_energy: -120.4531715 + entropy: 208.8408977 + heat_capacity: 98.6460418 + +- temperature: 1118.0000000 + free_energy: -120.8710300 + entropy: 209.0175281 + heat_capacity: 98.6500373 + +- temperature: 1120.0000000 + free_energy: -121.2892414 + entropy: 209.1938499 + heat_capacity: 98.6540117 + +- temperature: 1122.0000000 + free_energy: -121.7078052 + entropy: 209.3698642 + heat_capacity: 98.6579652 + +- temperature: 1124.0000000 + free_energy: -122.1267207 + entropy: 209.5455720 + heat_capacity: 98.6618977 + +- temperature: 1126.0000000 + free_energy: -122.5459873 + entropy: 209.7209745 + heat_capacity: 98.6658096 + +- temperature: 1128.0000000 + free_energy: -122.9656044 + entropy: 209.8960726 + heat_capacity: 98.6697009 + +- temperature: 1130.0000000 + free_energy: -123.3855714 + entropy: 210.0708674 + heat_capacity: 98.6735718 + +- temperature: 1132.0000000 + free_energy: -123.8058876 + entropy: 210.2453599 + heat_capacity: 98.6774225 + +- temperature: 1134.0000000 + free_energy: -124.2265526 + entropy: 210.4195512 + heat_capacity: 98.6812530 + +- temperature: 1136.0000000 + free_energy: -124.6475656 + entropy: 210.5934423 + heat_capacity: 98.6850636 + +- temperature: 1138.0000000 + free_energy: -125.0689262 + entropy: 210.7670342 + heat_capacity: 98.6888542 + +- temperature: 1140.0000000 + free_energy: -125.4906336 + entropy: 210.9403279 + heat_capacity: 98.6926252 + +- temperature: 1142.0000000 + free_energy: -125.9126873 + entropy: 211.1133244 + heat_capacity: 98.6963766 + +- temperature: 1144.0000000 + free_energy: -126.3350867 + entropy: 211.2860248 + heat_capacity: 98.7001086 + +- temperature: 1146.0000000 + free_energy: -126.7578312 + entropy: 211.4584300 + heat_capacity: 98.7038213 + +- temperature: 1148.0000000 + free_energy: -127.1809202 + entropy: 211.6305411 + heat_capacity: 98.7075148 + +- temperature: 1150.0000000 + free_energy: -127.6043531 + entropy: 211.8023590 + heat_capacity: 98.7111892 + +- temperature: 1152.0000000 + free_energy: -128.0281294 + entropy: 211.9738847 + heat_capacity: 98.7148448 + +- temperature: 1154.0000000 + free_energy: -128.4522485 + entropy: 212.1451192 + heat_capacity: 98.7184816 + +- temperature: 1156.0000000 + free_energy: -128.8767097 + entropy: 212.3160635 + heat_capacity: 98.7220997 + +- temperature: 1158.0000000 + free_energy: -129.3015126 + entropy: 212.4867185 + heat_capacity: 98.7256993 + +- temperature: 1160.0000000 + free_energy: -129.7266564 + entropy: 212.6570852 + heat_capacity: 98.7292804 + +- temperature: 1162.0000000 + free_energy: -130.1521407 + entropy: 212.8271646 + heat_capacity: 98.7328433 + +- temperature: 1164.0000000 + free_energy: -130.5779649 + entropy: 212.9969576 + heat_capacity: 98.7363881 + +- temperature: 1166.0000000 + free_energy: -131.0041283 + entropy: 213.1664652 + heat_capacity: 98.7399148 + +- temperature: 1168.0000000 + free_energy: -131.4306305 + entropy: 213.3356883 + heat_capacity: 98.7434237 + +- temperature: 1170.0000000 + free_energy: -131.8574709 + entropy: 213.5046279 + heat_capacity: 98.7469147 + +- temperature: 1172.0000000 + free_energy: -132.2846489 + entropy: 213.6732849 + heat_capacity: 98.7503881 + +- temperature: 1174.0000000 + free_energy: -132.7121639 + entropy: 213.8416603 + heat_capacity: 98.7538439 + +- temperature: 1176.0000000 + free_energy: -133.1400153 + entropy: 214.0097549 + heat_capacity: 98.7572823 + +- temperature: 1178.0000000 + free_energy: -133.5682027 + entropy: 214.1775697 + heat_capacity: 98.7607033 + +- temperature: 1180.0000000 + free_energy: -133.9967254 + entropy: 214.3451056 + heat_capacity: 98.7641072 + +- temperature: 1182.0000000 + free_energy: -134.4255829 + entropy: 214.5123636 + heat_capacity: 98.7674940 + +- temperature: 1184.0000000 + free_energy: -134.8547747 + entropy: 214.6793445 + heat_capacity: 98.7708638 + +- temperature: 1186.0000000 + free_energy: -135.2843001 + entropy: 214.8460492 + heat_capacity: 98.7742168 + +- temperature: 1188.0000000 + free_energy: -135.7141587 + entropy: 215.0124787 + heat_capacity: 98.7775530 + +- temperature: 1190.0000000 + free_energy: -136.1443499 + entropy: 215.1786339 + heat_capacity: 98.7808726 + +- temperature: 1192.0000000 + free_energy: -136.5748730 + entropy: 215.3445156 + heat_capacity: 98.7841757 + +- temperature: 1194.0000000 + free_energy: -137.0057277 + entropy: 215.5101247 + heat_capacity: 98.7874624 + +- temperature: 1196.0000000 + free_energy: -137.4369134 + entropy: 215.6754622 + heat_capacity: 98.7907327 + +- temperature: 1198.0000000 + free_energy: -137.8684294 + entropy: 215.8405288 + heat_capacity: 98.7939869 + +- temperature: 1200.0000000 + free_energy: -138.3002753 + entropy: 216.0053255 + heat_capacity: 98.7972249 + +- temperature: 1202.0000000 + free_energy: -138.7324505 + entropy: 216.1698532 + heat_capacity: 98.8004470 + +- temperature: 1204.0000000 + free_energy: -139.1649545 + entropy: 216.3341126 + heat_capacity: 98.8036532 + +- temperature: 1206.0000000 + free_energy: -139.5977868 + entropy: 216.4981048 + heat_capacity: 98.8068436 + +- temperature: 1208.0000000 + free_energy: -140.0309468 + entropy: 216.6618305 + heat_capacity: 98.8100183 + +- temperature: 1210.0000000 + free_energy: -140.4644339 + entropy: 216.8252906 + heat_capacity: 98.8131775 + +- temperature: 1212.0000000 + free_energy: -140.8982478 + entropy: 216.9884859 + heat_capacity: 98.8163212 + +- temperature: 1214.0000000 + free_energy: -141.3323877 + entropy: 217.1514173 + heat_capacity: 98.8194495 + +- temperature: 1216.0000000 + free_energy: -141.7668533 + entropy: 217.3140857 + heat_capacity: 98.8225626 + +- temperature: 1218.0000000 + free_energy: -142.2016439 + entropy: 217.4764918 + heat_capacity: 98.8256604 + +- temperature: 1220.0000000 + free_energy: -142.6367590 + entropy: 217.6386366 + heat_capacity: 98.8287433 + +- temperature: 1222.0000000 + free_energy: -143.0721983 + entropy: 217.8005208 + heat_capacity: 98.8318111 + +- temperature: 1224.0000000 + free_energy: -143.5079610 + entropy: 217.9621452 + heat_capacity: 98.8348640 + +- temperature: 1226.0000000 + free_energy: -143.9440467 + entropy: 218.1235108 + heat_capacity: 98.8379022 + +- temperature: 1228.0000000 + free_energy: -144.3804548 + entropy: 218.2846183 + heat_capacity: 98.8409257 + +- temperature: 1230.0000000 + free_energy: -144.8171850 + entropy: 218.4454685 + heat_capacity: 98.8439346 + +- temperature: 1232.0000000 + free_energy: -145.2542365 + entropy: 218.6060622 + heat_capacity: 98.8469290 + +- temperature: 1234.0000000 + free_energy: -145.6916090 + entropy: 218.7664003 + heat_capacity: 98.8499089 + +- temperature: 1236.0000000 + free_energy: -146.1293020 + entropy: 218.9264836 + heat_capacity: 98.8528746 + +- temperature: 1238.0000000 + free_energy: -146.5673148 + entropy: 219.0863128 + heat_capacity: 98.8558260 + +- temperature: 1240.0000000 + free_energy: -147.0056470 + entropy: 219.2458888 + heat_capacity: 98.8587634 + +- temperature: 1242.0000000 + free_energy: -147.4442982 + entropy: 219.4052123 + heat_capacity: 98.8616866 + +- temperature: 1244.0000000 + free_energy: -147.8832677 + entropy: 219.5642842 + heat_capacity: 98.8645959 + +- temperature: 1246.0000000 + free_energy: -148.3225552 + entropy: 219.7231052 + heat_capacity: 98.8674914 + +- temperature: 1248.0000000 + free_energy: -148.7621600 + entropy: 219.8816761 + heat_capacity: 98.8703730 + +- temperature: 1250.0000000 + free_energy: -149.2020817 + entropy: 220.0399977 + heat_capacity: 98.8732410 + +- temperature: 1252.0000000 + free_energy: -149.6423198 + entropy: 220.1980707 + heat_capacity: 98.8760954 + +- temperature: 1254.0000000 + free_energy: -150.0828738 + entropy: 220.3558960 + heat_capacity: 98.8789362 + +- temperature: 1256.0000000 + free_energy: -150.5237432 + entropy: 220.5134743 + heat_capacity: 98.8817636 + +- temperature: 1258.0000000 + free_energy: -150.9649275 + entropy: 220.6708063 + heat_capacity: 98.8845777 + +- temperature: 1260.0000000 + free_energy: -151.4064263 + entropy: 220.8278929 + heat_capacity: 98.8873785 + +- temperature: 1262.0000000 + free_energy: -151.8482390 + entropy: 220.9847347 + heat_capacity: 98.8901661 + +- temperature: 1264.0000000 + free_energy: -152.2903651 + entropy: 221.1413326 + heat_capacity: 98.8929406 + +- temperature: 1266.0000000 + free_energy: -152.7328041 + entropy: 221.2976873 + heat_capacity: 98.8957021 + +- temperature: 1268.0000000 + free_energy: -153.1755557 + entropy: 221.4537996 + heat_capacity: 98.8984506 + +- temperature: 1270.0000000 + free_energy: -153.6186192 + entropy: 221.6096701 + heat_capacity: 98.9011863 + +- temperature: 1272.0000000 + free_energy: -154.0619942 + entropy: 221.7652996 + heat_capacity: 98.9039093 + +- temperature: 1274.0000000 + free_energy: -154.5056802 + entropy: 221.9206889 + heat_capacity: 98.9066195 + +- temperature: 1276.0000000 + free_energy: -154.9496768 + entropy: 222.0758387 + heat_capacity: 98.9093171 + +- temperature: 1278.0000000 + free_energy: -155.3939834 + entropy: 222.2307497 + heat_capacity: 98.9120022 + +- temperature: 1280.0000000 + free_energy: -155.8385996 + entropy: 222.3854227 + heat_capacity: 98.9146748 + +- temperature: 1282.0000000 + free_energy: -156.2835249 + entropy: 222.5398583 + heat_capacity: 98.9173350 + +- temperature: 1284.0000000 + free_energy: -156.7287589 + entropy: 222.6940573 + heat_capacity: 98.9199829 + +- temperature: 1286.0000000 + free_energy: -157.1743010 + entropy: 222.8480205 + heat_capacity: 98.9226185 + +- temperature: 1288.0000000 + free_energy: -157.6201508 + entropy: 223.0017485 + heat_capacity: 98.9252420 + +- temperature: 1290.0000000 + free_energy: -158.0663078 + entropy: 223.1552420 + heat_capacity: 98.9278534 + +- temperature: 1292.0000000 + free_energy: -158.5127716 + entropy: 223.3085017 + heat_capacity: 98.9304529 + +- temperature: 1294.0000000 + free_energy: -158.9595417 + entropy: 223.4615284 + heat_capacity: 98.9330403 + +- temperature: 1296.0000000 + free_energy: -159.4066176 + entropy: 223.6143228 + heat_capacity: 98.9356159 + +- temperature: 1298.0000000 + free_energy: -159.8539988 + entropy: 223.7668855 + heat_capacity: 98.9381797 + +- temperature: 1300.0000000 + free_energy: -160.3016850 + entropy: 223.9192173 + heat_capacity: 98.9407318 + +- temperature: 1302.0000000 + free_energy: -160.7496755 + entropy: 224.0713188 + heat_capacity: 98.9432723 + +- temperature: 1304.0000000 + free_energy: -161.1979701 + entropy: 224.2231907 + heat_capacity: 98.9458011 + +- temperature: 1306.0000000 + free_energy: -161.6465682 + entropy: 224.3748337 + heat_capacity: 98.9483185 + +- temperature: 1308.0000000 + free_energy: -162.0954693 + entropy: 224.5262485 + heat_capacity: 98.9508244 + +- temperature: 1310.0000000 + free_energy: -162.5446730 + entropy: 224.6774358 + heat_capacity: 98.9533189 + +- temperature: 1312.0000000 + free_energy: -162.9941789 + entropy: 224.8283963 + heat_capacity: 98.9558022 + +- temperature: 1314.0000000 + free_energy: -163.4439864 + entropy: 224.9791306 + heat_capacity: 98.9582742 + +- temperature: 1316.0000000 + free_energy: -163.8940952 + entropy: 225.1296394 + heat_capacity: 98.9607350 + +- temperature: 1318.0000000 + free_energy: -164.3445048 + entropy: 225.2799233 + heat_capacity: 98.9631847 + +- temperature: 1320.0000000 + free_energy: -164.7952148 + entropy: 225.4299831 + heat_capacity: 98.9656234 + +- temperature: 1322.0000000 + free_energy: -165.2462246 + entropy: 225.5798194 + heat_capacity: 98.9680512 + +- temperature: 1324.0000000 + free_energy: -165.6975339 + entropy: 225.7294328 + heat_capacity: 98.9704680 + +- temperature: 1326.0000000 + free_energy: -166.1491422 + entropy: 225.8788240 + heat_capacity: 98.9728740 + +- temperature: 1328.0000000 + free_energy: -166.6010491 + entropy: 226.0279937 + heat_capacity: 98.9752692 + +- temperature: 1330.0000000 + free_energy: -167.0532540 + entropy: 226.1769425 + heat_capacity: 98.9776537 + +- temperature: 1332.0000000 + free_energy: -167.5057567 + entropy: 226.3256711 + heat_capacity: 98.9800276 + +- temperature: 1334.0000000 + free_energy: -167.9585566 + entropy: 226.4741801 + heat_capacity: 98.9823909 + +- temperature: 1336.0000000 + free_energy: -168.4116533 + entropy: 226.6224701 + heat_capacity: 98.9847437 + +- temperature: 1338.0000000 + free_energy: -168.8650463 + entropy: 226.7705418 + heat_capacity: 98.9870860 + +- temperature: 1340.0000000 + free_energy: -169.3187353 + entropy: 226.9183958 + heat_capacity: 98.9894179 + +- temperature: 1342.0000000 + free_energy: -169.7727197 + entropy: 227.0660328 + heat_capacity: 98.9917395 + +- temperature: 1344.0000000 + free_energy: -170.2269993 + entropy: 227.2134534 + heat_capacity: 98.9940508 + +- temperature: 1346.0000000 + free_energy: -170.6815734 + entropy: 227.3606581 + heat_capacity: 98.9963519 + +- temperature: 1348.0000000 + free_energy: -171.1364418 + entropy: 227.5076478 + heat_capacity: 98.9986429 + +- temperature: 1350.0000000 + free_energy: -171.5916039 + entropy: 227.6544229 + heat_capacity: 99.0009237 + +- temperature: 1352.0000000 + free_energy: -172.0470593 + entropy: 227.8009841 + heat_capacity: 99.0031946 + +- temperature: 1354.0000000 + free_energy: -172.5028077 + entropy: 227.9473319 + heat_capacity: 99.0054554 + +- temperature: 1356.0000000 + free_energy: -172.9588485 + entropy: 228.0934671 + heat_capacity: 99.0077063 + +- temperature: 1358.0000000 + free_energy: -173.4151814 + entropy: 228.2393903 + heat_capacity: 99.0099474 + +- temperature: 1360.0000000 + free_energy: -173.8718059 + entropy: 228.3851019 + heat_capacity: 99.0121787 + +- temperature: 1362.0000000 + free_energy: -174.3287216 + entropy: 228.5306028 + heat_capacity: 99.0144002 + +- temperature: 1364.0000000 + free_energy: -174.7859282 + entropy: 228.6758933 + heat_capacity: 99.0166121 + +- temperature: 1366.0000000 + free_energy: -175.2434251 + entropy: 228.8209743 + heat_capacity: 99.0188143 + +- temperature: 1368.0000000 + free_energy: -175.7012119 + entropy: 228.9658461 + heat_capacity: 99.0210069 + +- temperature: 1370.0000000 + free_energy: -176.1592883 + entropy: 229.1105096 + heat_capacity: 99.0231900 + +- temperature: 1372.0000000 + free_energy: -176.6176538 + entropy: 229.2549651 + heat_capacity: 99.0253637 + +- temperature: 1374.0000000 + free_energy: -177.0763080 + entropy: 229.3992134 + heat_capacity: 99.0275279 + +- temperature: 1376.0000000 + free_energy: -177.5352506 + entropy: 229.5432551 + heat_capacity: 99.0296828 + +- temperature: 1378.0000000 + free_energy: -177.9944809 + entropy: 229.6870906 + heat_capacity: 99.0318283 + +- temperature: 1380.0000000 + free_energy: -178.4539988 + entropy: 229.8307207 + heat_capacity: 99.0339647 + +- temperature: 1382.0000000 + free_energy: -178.9138037 + entropy: 229.9741458 + heat_capacity: 99.0360918 + +- temperature: 1384.0000000 + free_energy: -179.3738952 + entropy: 230.1173666 + heat_capacity: 99.0382098 + +- temperature: 1386.0000000 + free_energy: -179.8342730 + entropy: 230.2603836 + heat_capacity: 99.0403187 + +- temperature: 1388.0000000 + free_energy: -180.2949366 + entropy: 230.4031974 + heat_capacity: 99.0424185 + +- temperature: 1390.0000000 + free_energy: -180.7558857 + entropy: 230.5458086 + heat_capacity: 99.0445094 + +- temperature: 1392.0000000 + free_energy: -181.2171197 + entropy: 230.6882178 + heat_capacity: 99.0465913 + +- temperature: 1394.0000000 + free_energy: -181.6786384 + entropy: 230.8304254 + heat_capacity: 99.0486643 + +- temperature: 1396.0000000 + free_energy: -182.1404413 + entropy: 230.9724322 + heat_capacity: 99.0507285 + +- temperature: 1398.0000000 + free_energy: -182.6025280 + entropy: 231.1142386 + heat_capacity: 99.0527839 + +- temperature: 1400.0000000 + free_energy: -183.0648981 + entropy: 231.2558452 + heat_capacity: 99.0548306 + +- temperature: 1402.0000000 + free_energy: -183.5275512 + entropy: 231.3972526 + heat_capacity: 99.0568686 + +- temperature: 1404.0000000 + free_energy: -183.9904870 + entropy: 231.5384613 + heat_capacity: 99.0588979 + +- temperature: 1406.0000000 + free_energy: -184.4537050 + entropy: 231.6794719 + heat_capacity: 99.0609187 + +- temperature: 1408.0000000 + free_energy: -184.9172047 + entropy: 231.8202849 + heat_capacity: 99.0629309 + +- temperature: 1410.0000000 + free_energy: -185.3809860 + entropy: 231.9609008 + heat_capacity: 99.0649346 + +- temperature: 1412.0000000 + free_energy: -185.8450482 + entropy: 232.1013203 + heat_capacity: 99.0669299 + +- temperature: 1414.0000000 + free_energy: -186.3093911 + entropy: 232.2415439 + heat_capacity: 99.0689168 + +- temperature: 1416.0000000 + free_energy: -186.7740143 + entropy: 232.3815720 + heat_capacity: 99.0708953 + +- temperature: 1418.0000000 + free_energy: -187.2389173 + entropy: 232.5214053 + heat_capacity: 99.0728656 + +- temperature: 1420.0000000 + free_energy: -187.7040998 + entropy: 232.6610443 + heat_capacity: 99.0748275 + +- temperature: 1422.0000000 + free_energy: -188.1695613 + entropy: 232.8004895 + heat_capacity: 99.0767813 + +- temperature: 1424.0000000 + free_energy: -188.6353016 + entropy: 232.9397415 + heat_capacity: 99.0787269 + +- temperature: 1426.0000000 + free_energy: -189.1013202 + entropy: 233.0788007 + heat_capacity: 99.0806643 + +- temperature: 1428.0000000 + free_energy: -189.5676167 + entropy: 233.2176678 + heat_capacity: 99.0825937 + +- temperature: 1430.0000000 + free_energy: -190.0341907 + entropy: 233.3563432 + heat_capacity: 99.0845151 + +- temperature: 1432.0000000 + free_energy: -190.5010419 + entropy: 233.4948275 + heat_capacity: 99.0864284 + +- temperature: 1434.0000000 + free_energy: -190.9681699 + entropy: 233.6331211 + heat_capacity: 99.0883339 + +- temperature: 1436.0000000 + free_energy: -191.4355743 + entropy: 233.7712247 + heat_capacity: 99.0902314 + +- temperature: 1438.0000000 + free_energy: -191.9032547 + entropy: 233.9091386 + heat_capacity: 99.0921211 + +- temperature: 1440.0000000 + free_energy: -192.3712107 + entropy: 234.0468635 + heat_capacity: 99.0940029 + +- temperature: 1442.0000000 + free_energy: -192.8394420 + entropy: 234.1843999 + heat_capacity: 99.0958770 + +- temperature: 1444.0000000 + free_energy: -193.3079482 + entropy: 234.3217483 + heat_capacity: 99.0977434 + +- temperature: 1446.0000000 + free_energy: -193.7767289 + entropy: 234.4589091 + heat_capacity: 99.0996021 + +- temperature: 1448.0000000 + free_energy: -194.2457837 + entropy: 234.5958829 + heat_capacity: 99.1014531 + +- temperature: 1450.0000000 + free_energy: -194.7151123 + entropy: 234.7326702 + heat_capacity: 99.1032965 + +- temperature: 1452.0000000 + free_energy: -195.1847142 + entropy: 234.8692714 + heat_capacity: 99.1051324 + +- temperature: 1454.0000000 + free_energy: -195.6545892 + entropy: 235.0056872 + heat_capacity: 99.1069607 + +- temperature: 1456.0000000 + free_energy: -196.1247369 + entropy: 235.1419180 + heat_capacity: 99.1087816 + +- temperature: 1458.0000000 + free_energy: -196.5951568 + entropy: 235.2779643 + heat_capacity: 99.1105951 + +- temperature: 1460.0000000 + free_energy: -197.0658486 + entropy: 235.4138265 + heat_capacity: 99.1124011 + +- temperature: 1462.0000000 + free_energy: -197.5368120 + entropy: 235.5495052 + heat_capacity: 99.1141998 + +- temperature: 1464.0000000 + free_energy: -198.0080465 + entropy: 235.6850010 + heat_capacity: 99.1159912 + +- temperature: 1466.0000000 + free_energy: -198.4795518 + entropy: 235.8203141 + heat_capacity: 99.1177753 + +- temperature: 1468.0000000 + free_energy: -198.9513276 + entropy: 235.9554453 + heat_capacity: 99.1195521 + +- temperature: 1470.0000000 + free_energy: -199.4233735 + entropy: 236.0903948 + heat_capacity: 99.1213218 + +- temperature: 1472.0000000 + free_energy: -199.8956891 + entropy: 236.2251633 + heat_capacity: 99.1230843 + +- temperature: 1474.0000000 + free_energy: -200.3682740 + entropy: 236.3597512 + heat_capacity: 99.1248397 + +- temperature: 1476.0000000 + free_energy: -200.8411280 + entropy: 236.4941590 + heat_capacity: 99.1265880 + +- temperature: 1478.0000000 + free_energy: -201.3142505 + entropy: 236.6283871 + heat_capacity: 99.1283292 + +- temperature: 1480.0000000 + free_energy: -201.7876414 + entropy: 236.7624361 + heat_capacity: 99.1300635 + +- temperature: 1482.0000000 + free_energy: -202.2613002 + entropy: 236.8963063 + heat_capacity: 99.1317908 + +- temperature: 1484.0000000 + free_energy: -202.7352265 + entropy: 237.0299984 + heat_capacity: 99.1335111 + +- temperature: 1486.0000000 + free_energy: -203.2094200 + entropy: 237.1635127 + heat_capacity: 99.1352245 + +- temperature: 1488.0000000 + free_energy: -203.6838804 + entropy: 237.2968498 + heat_capacity: 99.1369311 + +- temperature: 1490.0000000 + free_energy: -204.1586073 + entropy: 237.4300100 + heat_capacity: 99.1386309 + +- temperature: 1492.0000000 + free_energy: -204.6336004 + entropy: 237.5629939 + heat_capacity: 99.1403239 + +- temperature: 1494.0000000 + free_energy: -205.1088592 + entropy: 237.6958019 + heat_capacity: 99.1420101 + +- temperature: 1496.0000000 + free_energy: -205.5843835 + entropy: 237.8284345 + heat_capacity: 99.1436896 + +- temperature: 1498.0000000 + free_energy: -206.0601728 + entropy: 237.9608921 + heat_capacity: 99.1453625 + +- temperature: 1500.0000000 + free_energy: -206.5362269 + entropy: 238.0931753 + heat_capacity: 99.1470287 + +- temperature: 1502.0000000 + free_energy: -207.0125454 + entropy: 238.2252844 + heat_capacity: 99.1486883 + +- temperature: 1504.0000000 + free_energy: -207.4891279 + entropy: 238.3572199 + heat_capacity: 99.1503413 + +- temperature: 1506.0000000 + free_energy: -207.9659742 + entropy: 238.4889822 + heat_capacity: 99.1519877 + +- temperature: 1508.0000000 + free_energy: -208.4430837 + entropy: 238.6205719 + heat_capacity: 99.1536277 + +- temperature: 1510.0000000 + free_energy: -208.9204563 + entropy: 238.7519894 + heat_capacity: 99.1552612 + +- temperature: 1512.0000000 + free_energy: -209.3980916 + entropy: 238.8832350 + heat_capacity: 99.1568883 + +- temperature: 1514.0000000 + free_energy: -209.8759892 + entropy: 239.0143093 + heat_capacity: 99.1585089 + +- temperature: 1516.0000000 + free_energy: -210.3541487 + entropy: 239.1452127 + heat_capacity: 99.1601232 + +- temperature: 1518.0000000 + free_energy: -210.8325699 + entropy: 239.2759457 + heat_capacity: 99.1617312 + +- temperature: 1520.0000000 + free_energy: -211.3112524 + entropy: 239.4065086 + heat_capacity: 99.1633328 + +- temperature: 1522.0000000 + free_energy: -211.7901958 + entropy: 239.5369020 + heat_capacity: 99.1649282 + +- temperature: 1524.0000000 + free_energy: -212.2693999 + entropy: 239.6671262 + heat_capacity: 99.1665174 + +- temperature: 1526.0000000 + free_energy: -212.7488642 + entropy: 239.7971817 + heat_capacity: 99.1681003 + +- temperature: 1528.0000000 + free_energy: -213.2285885 + entropy: 239.9270689 + heat_capacity: 99.1696771 + +- temperature: 1530.0000000 + free_energy: -213.7085724 + entropy: 240.0567883 + heat_capacity: 99.1712477 + +- temperature: 1532.0000000 + free_energy: -214.1888155 + entropy: 240.1863403 + heat_capacity: 99.1728122 + +- temperature: 1534.0000000 + free_energy: -214.6693176 + entropy: 240.3157253 + heat_capacity: 99.1743707 + +- temperature: 1536.0000000 + free_energy: -215.1500783 + entropy: 240.4449437 + heat_capacity: 99.1759231 + +- temperature: 1538.0000000 + free_energy: -215.6310973 + entropy: 240.5739961 + heat_capacity: 99.1774694 + +- temperature: 1540.0000000 + free_energy: -216.1123742 + entropy: 240.7028827 + heat_capacity: 99.1790098 + +- temperature: 1542.0000000 + free_energy: -216.5939087 + entropy: 240.8316040 + heat_capacity: 99.1805443 + +- temperature: 1544.0000000 + free_energy: -217.0757005 + entropy: 240.9601605 + heat_capacity: 99.1820728 + +- temperature: 1546.0000000 + free_energy: -217.5577492 + entropy: 241.0885525 + heat_capacity: 99.1835954 + +- temperature: 1548.0000000 + free_energy: -218.0400546 + entropy: 241.2167805 + heat_capacity: 99.1851122 + +- temperature: 1550.0000000 + free_energy: -218.5226163 + entropy: 241.3448450 + heat_capacity: 99.1866231 + +- temperature: 1552.0000000 + free_energy: -219.0054339 + entropy: 241.4727462 + heat_capacity: 99.1881283 + +- temperature: 1554.0000000 + free_energy: -219.4885071 + entropy: 241.6004846 + heat_capacity: 99.1896276 + +- temperature: 1556.0000000 + free_energy: -219.9718357 + entropy: 241.7280607 + heat_capacity: 99.1911213 + +- temperature: 1558.0000000 + free_energy: -220.4554193 + entropy: 241.8554748 + heat_capacity: 99.1926092 + +- temperature: 1560.0000000 + free_energy: -220.9392575 + entropy: 241.9827273 + heat_capacity: 99.1940914 + +- temperature: 1562.0000000 + free_energy: -221.4233501 + entropy: 242.1098187 + heat_capacity: 99.1955680 + +- temperature: 1564.0000000 + free_energy: -221.9076967 + entropy: 242.2367494 + heat_capacity: 99.1970389 + +- temperature: 1566.0000000 + free_energy: -222.3922970 + entropy: 242.3635197 + heat_capacity: 99.1985042 + +- temperature: 1568.0000000 + free_energy: -222.8771506 + entropy: 242.4901301 + heat_capacity: 99.1999640 + +- temperature: 1570.0000000 + free_energy: -223.3622574 + entropy: 242.6165810 + heat_capacity: 99.2014182 + +- temperature: 1572.0000000 + free_energy: -223.8476168 + entropy: 242.7428727 + heat_capacity: 99.2028669 + +- temperature: 1574.0000000 + free_energy: -224.3332288 + entropy: 242.8690057 + heat_capacity: 99.2043102 + +- temperature: 1576.0000000 + free_energy: -224.8190928 + entropy: 242.9949804 + heat_capacity: 99.2057479 + +- temperature: 1578.0000000 + free_energy: -225.3052086 + entropy: 243.1207971 + heat_capacity: 99.2071803 + +- temperature: 1580.0000000 + free_energy: -225.7915758 + entropy: 243.2464562 + heat_capacity: 99.2086072 + +- temperature: 1582.0000000 + free_energy: -226.2781943 + entropy: 243.3719582 + heat_capacity: 99.2100288 + +- temperature: 1584.0000000 + free_energy: -226.7650636 + entropy: 243.4973035 + heat_capacity: 99.2114450 + +- temperature: 1586.0000000 + free_energy: -227.2521834 + entropy: 243.6224923 + heat_capacity: 99.2128559 + +- temperature: 1588.0000000 + free_energy: -227.7395534 + entropy: 243.7475252 + heat_capacity: 99.2142615 + +- temperature: 1590.0000000 + free_energy: -228.2271734 + entropy: 243.8724024 + heat_capacity: 99.2156618 + +- temperature: 1592.0000000 + free_energy: -228.7150429 + entropy: 243.9971245 + heat_capacity: 99.2170568 + +- temperature: 1594.0000000 + free_energy: -229.2031618 + entropy: 244.1216917 + heat_capacity: 99.2184467 + +- temperature: 1596.0000000 + free_energy: -229.6915296 + entropy: 244.2461044 + heat_capacity: 99.2198314 + +- temperature: 1598.0000000 + free_energy: -230.1801461 + entropy: 244.3703630 + heat_capacity: 99.2212109 + +- temperature: 1600.0000000 + free_energy: -230.6690110 + entropy: 244.4944680 + heat_capacity: 99.2225852 + +- temperature: 1602.0000000 + free_energy: -231.1581239 + entropy: 244.6184196 + heat_capacity: 99.2239545 + +- temperature: 1604.0000000 + free_energy: -231.6474845 + entropy: 244.7422183 + heat_capacity: 99.2253186 + +- temperature: 1606.0000000 + free_energy: -232.1370926 + entropy: 244.8658644 + heat_capacity: 99.2266777 + +- temperature: 1608.0000000 + free_energy: -232.6269479 + entropy: 244.9893584 + heat_capacity: 99.2280318 + +- temperature: 1610.0000000 + free_energy: -233.1170500 + entropy: 245.1127005 + heat_capacity: 99.2293808 + +- temperature: 1612.0000000 + free_energy: -233.6073986 + entropy: 245.2358911 + heat_capacity: 99.2307248 + +- temperature: 1614.0000000 + free_energy: -234.0979934 + entropy: 245.3589307 + heat_capacity: 99.2320639 + +- temperature: 1616.0000000 + free_energy: -234.5888342 + entropy: 245.4818195 + heat_capacity: 99.2333981 + +- temperature: 1618.0000000 + free_energy: -235.0799206 + entropy: 245.6045580 + heat_capacity: 99.2347273 + +- temperature: 1620.0000000 + free_energy: -235.5712524 + entropy: 245.7271465 + heat_capacity: 99.2360516 + +- temperature: 1622.0000000 + free_energy: -236.0628291 + entropy: 245.8495854 + heat_capacity: 99.2373711 + +- temperature: 1624.0000000 + free_energy: -236.5546506 + entropy: 245.9718751 + heat_capacity: 99.2386857 + +- temperature: 1626.0000000 + free_energy: -237.0467165 + entropy: 246.0940158 + heat_capacity: 99.2399955 + +- temperature: 1628.0000000 + free_energy: -237.5390266 + entropy: 246.2160080 + heat_capacity: 99.2413005 + +- temperature: 1630.0000000 + free_energy: -238.0315804 + entropy: 246.3378520 + heat_capacity: 99.2426007 + +- temperature: 1632.0000000 + free_energy: -238.5243779 + entropy: 246.4595483 + heat_capacity: 99.2438962 + +- temperature: 1634.0000000 + free_energy: -239.0174185 + entropy: 246.5810970 + heat_capacity: 99.2451869 + +- temperature: 1636.0000000 + free_energy: -239.5107022 + entropy: 246.7024986 + heat_capacity: 99.2464730 + +- temperature: 1638.0000000 + free_energy: -240.0042284 + entropy: 246.8237535 + heat_capacity: 99.2477543 + +- temperature: 1640.0000000 + free_energy: -240.4979971 + entropy: 246.9448620 + heat_capacity: 99.2490310 + +- temperature: 1642.0000000 + free_energy: -240.9920078 + entropy: 247.0658245 + heat_capacity: 99.2503031 + +- temperature: 1644.0000000 + free_energy: -241.4862603 + entropy: 247.1866412 + heat_capacity: 99.2515706 + +- temperature: 1646.0000000 + free_energy: -241.9807543 + entropy: 247.3073126 + heat_capacity: 99.2528334 + +- temperature: 1648.0000000 + free_energy: -242.4754894 + entropy: 247.4278390 + heat_capacity: 99.2540917 + +- temperature: 1650.0000000 + free_energy: -242.9704655 + entropy: 247.5482207 + heat_capacity: 99.2553454 + +- temperature: 1652.0000000 + free_energy: -243.4656822 + entropy: 247.6684581 + heat_capacity: 99.2565946 + +- temperature: 1654.0000000 + free_energy: -243.9611392 + entropy: 247.7885515 + heat_capacity: 99.2578394 + +- temperature: 1656.0000000 + free_energy: -244.4568363 + entropy: 247.9085014 + heat_capacity: 99.2590796 + +- temperature: 1658.0000000 + free_energy: -244.9527732 + entropy: 248.0283079 + heat_capacity: 99.2603153 + +- temperature: 1660.0000000 + free_energy: -245.4489495 + entropy: 248.1479715 + heat_capacity: 99.2615467 + +- temperature: 1662.0000000 + free_energy: -245.9453649 + entropy: 248.2674924 + heat_capacity: 99.2627736 + +- temperature: 1664.0000000 + free_energy: -246.4420193 + entropy: 248.3868712 + heat_capacity: 99.2639961 + +- temperature: 1666.0000000 + free_energy: -246.9389123 + entropy: 248.5061079 + heat_capacity: 99.2652142 + +- temperature: 1668.0000000 + free_energy: -247.4360437 + entropy: 248.6252031 + heat_capacity: 99.2664280 + +- temperature: 1670.0000000 + free_energy: -247.9334131 + entropy: 248.7441570 + heat_capacity: 99.2676374 + +- temperature: 1672.0000000 + free_energy: -248.4310202 + entropy: 248.8629700 + heat_capacity: 99.2688425 + +- temperature: 1674.0000000 + free_energy: -248.9288648 + entropy: 248.9816424 + heat_capacity: 99.2700434 + +- temperature: 1676.0000000 + free_energy: -249.4269467 + entropy: 249.1001745 + heat_capacity: 99.2712399 + +- temperature: 1678.0000000 + free_energy: -249.9252654 + entropy: 249.2185667 + heat_capacity: 99.2724322 + +- temperature: 1680.0000000 + free_energy: -250.4238209 + entropy: 249.3368193 + heat_capacity: 99.2736203 + +- temperature: 1682.0000000 + free_energy: -250.9226126 + entropy: 249.4549326 + heat_capacity: 99.2748041 + +- temperature: 1684.0000000 + free_energy: -251.4216405 + entropy: 249.5729069 + heat_capacity: 99.2759838 + +- temperature: 1686.0000000 + free_energy: -251.9209042 + entropy: 249.6907426 + heat_capacity: 99.2771593 + +- temperature: 1688.0000000 + free_energy: -252.4204034 + entropy: 249.8084400 + heat_capacity: 99.2783306 + +- temperature: 1690.0000000 + free_energy: -252.9201378 + entropy: 249.9259995 + heat_capacity: 99.2794978 + +- temperature: 1692.0000000 + free_energy: -253.4201073 + entropy: 250.0434212 + heat_capacity: 99.2806609 + +- temperature: 1694.0000000 + free_energy: -253.9203114 + entropy: 250.1607056 + heat_capacity: 99.2818199 + +- temperature: 1696.0000000 + free_energy: -254.4207500 + entropy: 250.2778530 + heat_capacity: 99.2829748 + +- temperature: 1698.0000000 + free_energy: -254.9214227 + entropy: 250.3948637 + heat_capacity: 99.2841256 + +- temperature: 1700.0000000 + free_energy: -255.4223294 + entropy: 250.5117380 + heat_capacity: 99.2852724 + +- temperature: 1702.0000000 + free_energy: -255.9234696 + entropy: 250.6284762 + heat_capacity: 99.2864152 + +- temperature: 1704.0000000 + free_energy: -256.4248432 + entropy: 250.7450787 + heat_capacity: 99.2875540 + +- temperature: 1706.0000000 + free_energy: -256.9264498 + entropy: 250.8615457 + heat_capacity: 99.2886888 + +- temperature: 1708.0000000 + free_energy: -257.4282893 + entropy: 250.9778776 + heat_capacity: 99.2898197 + +- temperature: 1710.0000000 + free_energy: -257.9303613 + entropy: 251.0940746 + heat_capacity: 99.2909466 + +- temperature: 1712.0000000 + free_energy: -258.4326655 + entropy: 251.2101372 + heat_capacity: 99.2920695 + +- temperature: 1714.0000000 + free_energy: -258.9352017 + entropy: 251.3260655 + heat_capacity: 99.2931886 + +- temperature: 1716.0000000 + free_energy: -259.4379697 + entropy: 251.4418600 + heat_capacity: 99.2943038 + +- temperature: 1718.0000000 + free_energy: -259.9409691 + entropy: 251.5575209 + heat_capacity: 99.2954151 + +- temperature: 1720.0000000 + free_energy: -260.4441997 + entropy: 251.6730485 + heat_capacity: 99.2965225 + +- temperature: 1722.0000000 + free_energy: -260.9476612 + entropy: 251.7884431 + heat_capacity: 99.2976261 + +- temperature: 1724.0000000 + free_energy: -261.4513533 + entropy: 251.9037051 + heat_capacity: 99.2987259 + +- temperature: 1726.0000000 + free_energy: -261.9552759 + entropy: 252.0188347 + heat_capacity: 99.2998219 + +- temperature: 1728.0000000 + free_energy: -262.4594286 + entropy: 252.1338323 + heat_capacity: 99.3009141 + +- temperature: 1730.0000000 + free_energy: -262.9638111 + entropy: 252.2486981 + heat_capacity: 99.3020025 + +- temperature: 1732.0000000 + free_energy: -263.4684233 + entropy: 252.3634324 + heat_capacity: 99.3030872 + +- temperature: 1734.0000000 + free_energy: -263.9732648 + entropy: 252.4780355 + heat_capacity: 99.3041681 + +- temperature: 1736.0000000 + free_energy: -264.4783354 + entropy: 252.5925078 + heat_capacity: 99.3052454 + +- temperature: 1738.0000000 + free_energy: -264.9836347 + entropy: 252.7068496 + heat_capacity: 99.3063189 + +- temperature: 1740.0000000 + free_energy: -265.4891627 + entropy: 252.8210610 + heat_capacity: 99.3073888 + +- temperature: 1742.0000000 + free_energy: -265.9949189 + entropy: 252.9351425 + heat_capacity: 99.3084550 + +- temperature: 1744.0000000 + free_energy: -266.5009031 + entropy: 253.0490943 + heat_capacity: 99.3095175 + +- temperature: 1746.0000000 + free_energy: -267.0071152 + entropy: 253.1629167 + heat_capacity: 99.3105764 + +- temperature: 1748.0000000 + free_energy: -267.5135547 + entropy: 253.2766100 + heat_capacity: 99.3116317 + +- temperature: 1750.0000000 + free_energy: -268.0202215 + entropy: 253.3901746 + heat_capacity: 99.3126834 + +- temperature: 1752.0000000 + free_energy: -268.5271153 + entropy: 253.5036106 + heat_capacity: 99.3137315 + +- temperature: 1754.0000000 + free_energy: -269.0342359 + entropy: 253.6169183 + heat_capacity: 99.3147760 + +- temperature: 1756.0000000 + free_energy: -269.5415829 + entropy: 253.7300982 + heat_capacity: 99.3158170 + +- temperature: 1758.0000000 + free_energy: -270.0491562 + entropy: 253.8431504 + heat_capacity: 99.3168545 + +- temperature: 1760.0000000 + free_energy: -270.5569554 + entropy: 253.9560752 + heat_capacity: 99.3178884 + +- temperature: 1762.0000000 + free_energy: -271.0649804 + entropy: 254.0688729 + heat_capacity: 99.3189189 + +- temperature: 1764.0000000 + free_energy: -271.5732309 + entropy: 254.1815439 + heat_capacity: 99.3199458 + +- temperature: 1766.0000000 + free_energy: -272.0817065 + entropy: 254.2940883 + heat_capacity: 99.3209693 + +- temperature: 1768.0000000 + free_energy: -272.5904071 + entropy: 254.4065065 + heat_capacity: 99.3219894 + +- temperature: 1770.0000000 + free_energy: -273.0993324 + entropy: 254.5187988 + heat_capacity: 99.3230059 + +- temperature: 1772.0000000 + free_energy: -273.6084822 + entropy: 254.6309654 + heat_capacity: 99.3240191 + +- temperature: 1774.0000000 + free_energy: -274.1178562 + entropy: 254.7430066 + heat_capacity: 99.3250289 + +- temperature: 1776.0000000 + free_energy: -274.6274542 + entropy: 254.8549227 + heat_capacity: 99.3260352 + +- temperature: 1778.0000000 + free_energy: -275.1372758 + entropy: 254.9667140 + heat_capacity: 99.3270382 + +- temperature: 1780.0000000 + free_energy: -275.6473209 + entropy: 255.0783807 + heat_capacity: 99.3280378 + +- temperature: 1782.0000000 + free_energy: -276.1575893 + entropy: 255.1899232 + heat_capacity: 99.3290341 + +- temperature: 1784.0000000 + free_energy: -276.6680806 + entropy: 255.3013416 + heat_capacity: 99.3300270 + +- temperature: 1786.0000000 + free_energy: -277.1787946 + entropy: 255.4126363 + heat_capacity: 99.3310167 + +- temperature: 1788.0000000 + free_energy: -277.6897310 + entropy: 255.5238076 + heat_capacity: 99.3320030 + +- temperature: 1790.0000000 + free_energy: -278.2008897 + entropy: 255.6348556 + heat_capacity: 99.3329860 + +- temperature: 1792.0000000 + free_energy: -278.7122704 + entropy: 255.7457808 + heat_capacity: 99.3339658 + +- temperature: 1794.0000000 + free_energy: -279.2238727 + entropy: 255.8565833 + heat_capacity: 99.3349423 + +- temperature: 1796.0000000 + free_energy: -279.7356966 + entropy: 255.9672635 + heat_capacity: 99.3359155 + +- temperature: 1798.0000000 + free_energy: -280.2477417 + entropy: 256.0778216 + heat_capacity: 99.3368855 + +- temperature: 1800.0000000 + free_energy: -280.7600078 + entropy: 256.1882578 + heat_capacity: 99.3378523 + +- temperature: 1802.0000000 + free_energy: -281.2724947 + entropy: 256.2985724 + heat_capacity: 99.3388159 + +- temperature: 1804.0000000 + free_energy: -281.7852020 + entropy: 256.4087658 + heat_capacity: 99.3397763 + +- temperature: 1806.0000000 + free_energy: -282.2981297 + entropy: 256.5188381 + heat_capacity: 99.3407336 + +- temperature: 1808.0000000 + free_energy: -282.8112773 + entropy: 256.6287896 + heat_capacity: 99.3416876 + +- temperature: 1810.0000000 + free_energy: -283.3246447 + entropy: 256.7386207 + heat_capacity: 99.3426386 + +- temperature: 1812.0000000 + free_energy: -283.8382317 + entropy: 256.8483315 + heat_capacity: 99.3435863 + +- temperature: 1814.0000000 + free_energy: -284.3520380 + entropy: 256.9579223 + heat_capacity: 99.3445310 + +- temperature: 1816.0000000 + free_energy: -284.8660633 + entropy: 257.0673934 + heat_capacity: 99.3454726 + +- temperature: 1818.0000000 + free_energy: -285.3803075 + entropy: 257.1767450 + heat_capacity: 99.3464111 + +- temperature: 1820.0000000 + free_energy: -285.8947702 + entropy: 257.2859774 + heat_capacity: 99.3473465 + +- temperature: 1822.0000000 + free_energy: -286.4094513 + entropy: 257.3950909 + heat_capacity: 99.3482788 + +- temperature: 1824.0000000 + free_energy: -286.9243505 + entropy: 257.5040857 + heat_capacity: 99.3492081 + +- temperature: 1826.0000000 + free_energy: -287.4394676 + entropy: 257.6129620 + heat_capacity: 99.3501343 + +- temperature: 1828.0000000 + free_energy: -287.9548023 + entropy: 257.7217202 + heat_capacity: 99.3510575 + +- temperature: 1830.0000000 + free_energy: -288.4703544 + entropy: 257.8303605 + heat_capacity: 99.3519777 + +- temperature: 1832.0000000 + free_energy: -288.9861236 + entropy: 257.9388831 + heat_capacity: 99.3528949 + +- temperature: 1834.0000000 + free_energy: -289.5021098 + entropy: 258.0472883 + heat_capacity: 99.3538092 + +- temperature: 1836.0000000 + free_energy: -290.0183127 + entropy: 258.1555763 + heat_capacity: 99.3547204 + +- temperature: 1838.0000000 + free_energy: -290.5347320 + entropy: 258.2637475 + heat_capacity: 99.3556287 + +- temperature: 1840.0000000 + free_energy: -291.0513676 + entropy: 258.3718020 + heat_capacity: 99.3565340 + +- temperature: 1842.0000000 + free_energy: -291.5682192 + entropy: 258.4797400 + heat_capacity: 99.3574364 + +- temperature: 1844.0000000 + free_energy: -292.0852865 + entropy: 258.5875619 + heat_capacity: 99.3583359 + +- temperature: 1846.0000000 + free_energy: -292.6025693 + entropy: 258.6952680 + heat_capacity: 99.3592325 + +- temperature: 1848.0000000 + free_energy: -293.1200675 + entropy: 258.8028583 + heat_capacity: 99.3601262 + +- temperature: 1850.0000000 + free_energy: -293.6377807 + entropy: 258.9103332 + heat_capacity: 99.3610170 + +- temperature: 1852.0000000 + free_energy: -294.1557087 + entropy: 259.0176930 + heat_capacity: 99.3619049 + +- temperature: 1854.0000000 + free_energy: -294.6738514 + entropy: 259.1249379 + heat_capacity: 99.3627900 + +- temperature: 1856.0000000 + free_energy: -295.1922084 + entropy: 259.2320681 + heat_capacity: 99.3636722 + +- temperature: 1858.0000000 + free_energy: -295.7107796 + entropy: 259.3390838 + heat_capacity: 99.3645515 + +- temperature: 1860.0000000 + free_energy: -296.2295647 + entropy: 259.4459854 + heat_capacity: 99.3654281 + +- temperature: 1862.0000000 + free_energy: -296.7485635 + entropy: 259.5527730 + heat_capacity: 99.3663018 + +- temperature: 1864.0000000 + free_energy: -297.2677757 + entropy: 259.6594469 + heat_capacity: 99.3671728 + +- temperature: 1866.0000000 + free_energy: -297.7872012 + entropy: 259.7660073 + heat_capacity: 99.3680410 + +- temperature: 1868.0000000 + free_energy: -298.3068397 + entropy: 259.8724546 + heat_capacity: 99.3689063 + +- temperature: 1870.0000000 + free_energy: -298.8266909 + entropy: 259.9787888 + heat_capacity: 99.3697690 + +- temperature: 1872.0000000 + free_energy: -299.3467547 + entropy: 260.0850103 + heat_capacity: 99.3706288 + +- temperature: 1874.0000000 + free_energy: -299.8670309 + entropy: 260.1911193 + heat_capacity: 99.3714859 + +- temperature: 1876.0000000 + free_energy: -300.3875191 + entropy: 260.2971160 + heat_capacity: 99.3723403 + +- temperature: 1878.0000000 + free_energy: -300.9082193 + entropy: 260.4030007 + heat_capacity: 99.3731920 + +- temperature: 1880.0000000 + free_energy: -301.4291311 + entropy: 260.5087736 + heat_capacity: 99.3740410 + +- temperature: 1882.0000000 + free_energy: -301.9502543 + entropy: 260.6144349 + heat_capacity: 99.3748873 + +- temperature: 1884.0000000 + free_energy: -302.4715887 + entropy: 260.7199849 + heat_capacity: 99.3757309 + +- temperature: 1886.0000000 + free_energy: -302.9931342 + entropy: 260.8254238 + heat_capacity: 99.3765718 + +- temperature: 1888.0000000 + free_energy: -303.5148904 + entropy: 260.9307518 + heat_capacity: 99.3774101 + +- temperature: 1890.0000000 + free_energy: -304.0368571 + entropy: 261.0359692 + heat_capacity: 99.3782457 + +- temperature: 1892.0000000 + free_energy: -304.5590342 + entropy: 261.1410762 + heat_capacity: 99.3790787 + +- temperature: 1894.0000000 + free_energy: -305.0814213 + entropy: 261.2460730 + heat_capacity: 99.3799090 + +- temperature: 1896.0000000 + free_energy: -305.6040184 + entropy: 261.3509599 + heat_capacity: 99.3807368 + +- temperature: 1898.0000000 + free_energy: -306.1268251 + entropy: 261.4557371 + heat_capacity: 99.3815619 + +- temperature: 1900.0000000 + free_energy: -306.6498412 + entropy: 261.5604048 + heat_capacity: 99.3823845 + +- temperature: 1902.0000000 + free_energy: -307.1730666 + entropy: 261.6649633 + heat_capacity: 99.3832044 + +- temperature: 1904.0000000 + free_energy: -307.6965010 + entropy: 261.7694127 + heat_capacity: 99.3840218 + +- temperature: 1906.0000000 + free_energy: -308.2201442 + entropy: 261.8737533 + heat_capacity: 99.3848366 + +- temperature: 1908.0000000 + free_energy: -308.7439960 + entropy: 261.9779854 + heat_capacity: 99.3856489 + +- temperature: 1910.0000000 + free_energy: -309.2680561 + entropy: 262.0821090 + heat_capacity: 99.3864586 + +- temperature: 1912.0000000 + free_energy: -309.7923243 + entropy: 262.1861246 + heat_capacity: 99.3872658 + +- temperature: 1914.0000000 + free_energy: -310.3168005 + entropy: 262.2900323 + heat_capacity: 99.3880705 + +- temperature: 1916.0000000 + free_energy: -310.8414844 + entropy: 262.3938322 + heat_capacity: 99.3888727 + +- temperature: 1918.0000000 + free_energy: -311.3663758 + entropy: 262.4975248 + heat_capacity: 99.3896724 + +- temperature: 1920.0000000 + free_energy: -311.8914744 + entropy: 262.6011101 + heat_capacity: 99.3904696 + +- temperature: 1922.0000000 + free_energy: -312.4167801 + entropy: 262.7045883 + heat_capacity: 99.3912643 + +- temperature: 1924.0000000 + free_energy: -312.9422927 + entropy: 262.8079598 + heat_capacity: 99.3920565 + +- temperature: 1926.0000000 + free_energy: -313.4680119 + entropy: 262.9112247 + heat_capacity: 99.3928463 + +- temperature: 1928.0000000 + free_energy: -313.9939375 + entropy: 263.0143832 + heat_capacity: 99.3936337 + +- temperature: 1930.0000000 + free_energy: -314.5200694 + entropy: 263.1174356 + heat_capacity: 99.3944186 + +- temperature: 1932.0000000 + free_energy: -315.0464072 + entropy: 263.2203821 + heat_capacity: 99.3952011 + +- temperature: 1934.0000000 + free_energy: -315.5729508 + entropy: 263.3232229 + heat_capacity: 99.3959811 + +- temperature: 1936.0000000 + free_energy: -316.0997000 + entropy: 263.4259581 + heat_capacity: 99.3967588 + +- temperature: 1938.0000000 + free_energy: -316.6266546 + entropy: 263.5285881 + heat_capacity: 99.3975340 + +- temperature: 1940.0000000 + free_energy: -317.1538143 + entropy: 263.6311131 + heat_capacity: 99.3983069 + +- temperature: 1942.0000000 + free_energy: -317.6811790 + entropy: 263.7335332 + heat_capacity: 99.3990774 + +- temperature: 1944.0000000 + free_energy: -318.2087484 + entropy: 263.8358486 + heat_capacity: 99.3998455 + +- temperature: 1946.0000000 + free_energy: -318.7365223 + entropy: 263.9380597 + heat_capacity: 99.4006113 + +- temperature: 1948.0000000 + free_energy: -319.2645005 + entropy: 264.0401665 + heat_capacity: 99.4013747 + +- temperature: 1950.0000000 + free_energy: -319.7926829 + entropy: 264.1421693 + heat_capacity: 99.4021358 + +- temperature: 1952.0000000 + free_energy: -320.3210691 + entropy: 264.2440684 + heat_capacity: 99.4028945 + +- temperature: 1954.0000000 + free_energy: -320.8496591 + entropy: 264.3458639 + heat_capacity: 99.4036510 + +- temperature: 1956.0000000 + free_energy: -321.3784525 + entropy: 264.4475560 + heat_capacity: 99.4044051 + +- temperature: 1958.0000000 + free_energy: -321.9074492 + entropy: 264.5491449 + heat_capacity: 99.4051569 + +- temperature: 1960.0000000 + free_energy: -322.4366490 + entropy: 264.6506309 + heat_capacity: 99.4059065 + +- temperature: 1962.0000000 + free_energy: -322.9660517 + entropy: 264.7520142 + heat_capacity: 99.4066537 + +- temperature: 1964.0000000 + free_energy: -323.4956570 + entropy: 264.8532949 + heat_capacity: 99.4073987 + +- temperature: 1966.0000000 + free_energy: -324.0254648 + entropy: 264.9544733 + heat_capacity: 99.4081414 + +- temperature: 1968.0000000 + free_energy: -324.5554749 + entropy: 265.0555496 + heat_capacity: 99.4088818 + +- temperature: 1970.0000000 + free_energy: -325.0856869 + entropy: 265.1565240 + heat_capacity: 99.4096201 + +- temperature: 1972.0000000 + free_energy: -325.6161009 + entropy: 265.2573966 + heat_capacity: 99.4103560 + +- temperature: 1974.0000000 + free_energy: -326.1467165 + entropy: 265.3581678 + heat_capacity: 99.4110898 + +- temperature: 1976.0000000 + free_energy: -326.6775335 + entropy: 265.4588376 + heat_capacity: 99.4118213 + +- temperature: 1978.0000000 + free_energy: -327.2085517 + entropy: 265.5594063 + heat_capacity: 99.4125506 + +- temperature: 1980.0000000 + free_energy: -327.7397710 + entropy: 265.6598742 + heat_capacity: 99.4132777 + +- temperature: 1982.0000000 + free_energy: -328.2711912 + entropy: 265.7602413 + heat_capacity: 99.4140027 + +- temperature: 1984.0000000 + free_energy: -328.8028119 + entropy: 265.8605079 + heat_capacity: 99.4147254 + +- temperature: 1986.0000000 + free_energy: -329.3346331 + entropy: 265.9606743 + heat_capacity: 99.4154460 + +- temperature: 1988.0000000 + free_energy: -329.8666546 + entropy: 266.0607405 + heat_capacity: 99.4161644 + +- temperature: 1990.0000000 + free_energy: -330.3988760 + entropy: 266.1607069 + heat_capacity: 99.4168806 + +- temperature: 1992.0000000 + free_energy: -330.9312973 + entropy: 266.2605735 + heat_capacity: 99.4175947 + +- temperature: 1994.0000000 + free_energy: -331.4639183 + entropy: 266.3603407 + heat_capacity: 99.4183067 + +- temperature: 1996.0000000 + free_energy: -331.9967386 + entropy: 266.4600085 + heat_capacity: 99.4190165 + +- temperature: 1998.0000000 + free_energy: -332.5297582 + entropy: 266.5595772 + heat_capacity: 99.4197242 + +- temperature: 2000.0000000 + free_energy: -333.0629769 + entropy: 266.6590471 + heat_capacity: 99.4204298 diff --git a/tests/test_data/qha/thermal_properties.yaml-0 b/tests/test_data/qha/thermal_properties.yaml-0 new file mode 100644 index 0000000000..c6258a4b27 --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml-0 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 14.8245800 +high_T_entropy: 371.2505887 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 14.8245800 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 14.8245799 + entropy: 0.0002518 + heat_capacity: 0.0008416 + +- temperature: 4.0000000 + free_energy: 14.8245779 + entropy: 0.0022119 + heat_capacity: 0.0067222 + +- temperature: 6.0000000 + free_energy: 14.8245688 + entropy: 0.0075328 + heat_capacity: 0.0226799 + +- temperature: 8.0000000 + free_energy: 14.8245444 + entropy: 0.0178924 + heat_capacity: 0.0537646 + +- temperature: 10.0000000 + free_energy: 14.8244928 + entropy: 0.0349851 + heat_capacity: 0.1051693 + +- temperature: 12.0000000 + free_energy: 14.8243988 + entropy: 0.0605545 + heat_capacity: 0.1824745 + +- temperature: 14.0000000 + free_energy: 14.8242437 + entropy: 0.0964551 + heat_capacity: 0.2921088 + +- temperature: 16.0000000 + free_energy: 14.8240047 + entropy: 0.1447443 + heat_capacity: 0.4419221 + +- temperature: 18.0000000 + free_energy: 14.8236549 + entropy: 0.2077776 + heat_capacity: 0.6414932 + +- temperature: 20.0000000 + free_energy: 14.8231620 + entropy: 0.2882554 + heat_capacity: 0.9018236 + +- temperature: 22.0000000 + free_energy: 14.8224882 + entropy: 0.3891883 + heat_capacity: 1.2344292 + +- temperature: 24.0000000 + free_energy: 14.8215895 + entropy: 0.5137834 + heat_capacity: 1.6501472 + +- temperature: 26.0000000 + free_energy: 14.8204152 + entropy: 0.6652810 + heat_capacity: 2.1580329 + +- temperature: 28.0000000 + free_energy: 14.8189083 + entropy: 0.8467826 + heat_capacity: 2.7645915 + +- temperature: 30.0000000 + free_energy: 14.8170061 + entropy: 1.0610978 + heat_capacity: 3.4734232 + +- temperature: 32.0000000 + free_energy: 14.8146405 + entropy: 1.3106312 + heat_capacity: 4.2852356 + +- temperature: 34.0000000 + free_energy: 14.8117388 + entropy: 1.5973120 + heat_capacity: 5.1981175 + +- temperature: 36.0000000 + free_energy: 14.8082255 + entropy: 1.9225645 + heat_capacity: 6.2079618 + +- temperature: 38.0000000 + free_energy: 14.8040222 + entropy: 2.2873115 + heat_capacity: 7.3089435 + +- temperature: 40.0000000 + free_energy: 14.7990496 + entropy: 2.6920010 + heat_capacity: 8.4939903 + +- temperature: 42.0000000 + free_energy: 14.7932276 + entropy: 3.1366486 + heat_capacity: 9.7552063 + +- temperature: 44.0000000 + free_energy: 14.7864766 + entropy: 3.6208880 + heat_capacity: 11.0842309 + +- temperature: 46.0000000 + free_energy: 14.7787181 + entropy: 4.1440254 + heat_capacity: 12.4725317 + +- temperature: 48.0000000 + free_energy: 14.7698752 + entropy: 4.7050928 + heat_capacity: 13.9116315 + +- temperature: 50.0000000 + free_energy: 14.7598732 + entropy: 5.3028984 + heat_capacity: 15.3932800 + +- temperature: 52.0000000 + free_energy: 14.7486400 + entropy: 5.9360738 + heat_capacity: 16.9095778 + +- temperature: 54.0000000 + free_energy: 14.7361064 + entropy: 6.6031152 + heat_capacity: 18.4530623 + +- temperature: 56.0000000 + free_energy: 14.7222061 + entropy: 7.3024201 + heat_capacity: 20.0167619 + +- temperature: 58.0000000 + free_energy: 14.7068763 + entropy: 8.0323192 + heat_capacity: 21.5942278 + +- temperature: 60.0000000 + free_energy: 14.6900575 + entropy: 8.7911032 + heat_capacity: 23.1795464 + +- temperature: 62.0000000 + free_energy: 14.6716938 + entropy: 9.5770460 + heat_capacity: 24.7673388 + +- temperature: 64.0000000 + free_energy: 14.6517324 + entropy: 10.3884233 + heat_capacity: 26.3527491 + +- temperature: 66.0000000 + free_energy: 14.6301243 + entropy: 11.2235282 + heat_capacity: 27.9314264 + +- temperature: 68.0000000 + free_energy: 14.6068236 + entropy: 12.0806843 + heat_capacity: 29.4995015 + +- temperature: 70.0000000 + free_energy: 14.5817879 + entropy: 12.9582551 + heat_capacity: 31.0535592 + +- temperature: 72.0000000 + free_energy: 14.5549780 + entropy: 13.8546526 + heat_capacity: 32.5906100 + +- temperature: 74.0000000 + free_energy: 14.5263578 + entropy: 14.7683427 + heat_capacity: 34.1080599 + +- temperature: 76.0000000 + free_energy: 14.4958941 + entropy: 15.6978498 + heat_capacity: 35.6036799 + +- temperature: 78.0000000 + free_energy: 14.4635568 + entropy: 16.6417597 + heat_capacity: 37.0755765 + +- temperature: 80.0000000 + free_energy: 14.4293184 + entropy: 17.5987218 + heat_capacity: 38.5221623 + +- temperature: 82.0000000 + free_energy: 14.3931540 + entropy: 18.5674498 + heat_capacity: 39.9421283 + +- temperature: 84.0000000 + free_energy: 14.3550415 + entropy: 19.5467218 + heat_capacity: 41.3344168 + +- temperature: 86.0000000 + free_energy: 14.3149609 + entropy: 20.5353801 + heat_capacity: 42.6981972 + +- temperature: 88.0000000 + free_energy: 14.2728945 + entropy: 21.5323300 + heat_capacity: 44.0328413 + +- temperature: 90.0000000 + free_energy: 14.2288267 + entropy: 22.5365387 + heat_capacity: 45.3379023 + +- temperature: 92.0000000 + free_energy: 14.1827441 + entropy: 23.5470334 + heat_capacity: 46.6130942 + +- temperature: 94.0000000 + free_energy: 14.1346350 + entropy: 24.5628996 + heat_capacity: 47.8582729 + +- temperature: 96.0000000 + free_energy: 14.0844895 + entropy: 25.5832786 + heat_capacity: 49.0734193 + +- temperature: 98.0000000 + free_energy: 14.0322994 + entropy: 26.6073659 + heat_capacity: 50.2586236 + +- temperature: 100.0000000 + free_energy: 13.9780581 + entropy: 27.6344084 + heat_capacity: 51.4140711 + +- temperature: 102.0000000 + free_energy: 13.9217603 + entropy: 28.6637021 + heat_capacity: 52.5400289 + +- temperature: 104.0000000 + free_energy: 13.8634022 + entropy: 29.6945903 + heat_capacity: 53.6368350 + +- temperature: 106.0000000 + free_energy: 13.8029813 + entropy: 30.7264604 + heat_capacity: 54.7048869 + +- temperature: 108.0000000 + free_energy: 13.7404961 + entropy: 31.7587424 + heat_capacity: 55.7446331 + +- temperature: 110.0000000 + free_energy: 13.6759464 + entropy: 32.7909062 + heat_capacity: 56.7565638 + +- temperature: 112.0000000 + free_energy: 13.6093329 + entropy: 33.8224594 + heat_capacity: 57.7412041 + +- temperature: 114.0000000 + free_energy: 13.5406573 + entropy: 34.8529456 + heat_capacity: 58.6991067 + +- temperature: 116.0000000 + free_energy: 13.4699221 + entropy: 35.8819416 + heat_capacity: 59.6308465 + +- temperature: 118.0000000 + free_energy: 13.3971308 + entropy: 36.9090563 + heat_capacity: 60.5370151 + +- temperature: 120.0000000 + free_energy: 13.3222874 + entropy: 37.9339281 + heat_capacity: 61.4182164 + +- temperature: 122.0000000 + free_energy: 13.2453968 + entropy: 38.9562235 + heat_capacity: 62.2750622 + +- temperature: 124.0000000 + free_energy: 13.1664644 + entropy: 39.9756352 + heat_capacity: 63.1081690 + +- temperature: 126.0000000 + free_energy: 13.0854963 + entropy: 40.9918806 + heat_capacity: 63.9181549 + +- temperature: 128.0000000 + free_energy: 13.0024992 + entropy: 42.0047002 + heat_capacity: 64.7056368 + +- temperature: 130.0000000 + free_energy: 12.9174800 + entropy: 43.0138559 + heat_capacity: 65.4712282 + +- temperature: 132.0000000 + free_energy: 12.8304463 + entropy: 44.0191302 + heat_capacity: 66.2155372 + +- temperature: 134.0000000 + free_energy: 12.7414062 + entropy: 45.0203241 + heat_capacity: 66.9391650 + +- temperature: 136.0000000 + free_energy: 12.6503679 + entropy: 46.0172567 + heat_capacity: 67.6427043 + +- temperature: 138.0000000 + free_energy: 12.5573401 + entropy: 47.0097632 + heat_capacity: 68.3267380 + +- temperature: 140.0000000 + free_energy: 12.4623319 + entropy: 47.9976946 + heat_capacity: 68.9918387 + +- temperature: 142.0000000 + free_energy: 12.3653525 + entropy: 48.9809160 + heat_capacity: 69.6385674 + +- temperature: 144.0000000 + free_energy: 12.2664114 + entropy: 49.9593060 + heat_capacity: 70.2674732 + +- temperature: 146.0000000 + free_energy: 12.1655185 + entropy: 50.9327559 + heat_capacity: 70.8790928 + +- temperature: 148.0000000 + free_energy: 12.0626838 + entropy: 51.9011685 + heat_capacity: 71.4739498 + +- temperature: 150.0000000 + free_energy: 11.9579173 + entropy: 52.8644573 + heat_capacity: 72.0525548 + +- temperature: 152.0000000 + free_energy: 11.8512294 + entropy: 53.8225461 + heat_capacity: 72.6154051 + +- temperature: 154.0000000 + free_energy: 11.7426306 + entropy: 54.7753682 + heat_capacity: 73.1629845 + +- temperature: 156.0000000 + free_energy: 11.6321315 + entropy: 55.7228654 + heat_capacity: 73.6957634 + +- temperature: 158.0000000 + free_energy: 11.5197427 + entropy: 56.6649878 + heat_capacity: 74.2141990 + +- temperature: 160.0000000 + free_energy: 11.4054751 + entropy: 57.6016930 + heat_capacity: 74.7187349 + +- temperature: 162.0000000 + free_energy: 11.2893396 + entropy: 58.5329455 + heat_capacity: 75.2098017 + +- temperature: 164.0000000 + free_energy: 11.1713470 + entropy: 59.4587165 + heat_capacity: 75.6878172 + +- temperature: 166.0000000 + free_energy: 11.0515084 + entropy: 60.3789832 + heat_capacity: 76.1531860 + +- temperature: 168.0000000 + free_energy: 10.9298348 + entropy: 61.2937282 + heat_capacity: 76.6063004 + +- temperature: 170.0000000 + free_energy: 10.8063372 + entropy: 62.2029395 + heat_capacity: 77.0475403 + +- temperature: 172.0000000 + free_energy: 10.6810267 + entropy: 63.1066098 + heat_capacity: 77.4772736 + +- temperature: 174.0000000 + free_energy: 10.5539144 + entropy: 64.0047363 + heat_capacity: 77.8958564 + +- temperature: 176.0000000 + free_energy: 10.4250115 + entropy: 64.8973202 + heat_capacity: 78.3036332 + +- temperature: 178.0000000 + free_energy: 10.2943288 + entropy: 65.7843666 + heat_capacity: 78.7009375 + +- temperature: 180.0000000 + free_energy: 10.1618777 + entropy: 66.6658840 + heat_capacity: 79.0880916 + +- temperature: 182.0000000 + free_energy: 10.0276690 + entropy: 67.5418842 + heat_capacity: 79.4654076 + +- temperature: 184.0000000 + free_energy: 9.8917138 + entropy: 68.4123819 + heat_capacity: 79.8331868 + +- temperature: 186.0000000 + free_energy: 9.7540231 + entropy: 69.2773945 + heat_capacity: 80.1917210 + +- temperature: 188.0000000 + free_energy: 9.6146079 + entropy: 70.1369421 + heat_capacity: 80.5412919 + +- temperature: 190.0000000 + free_energy: 9.4734790 + entropy: 70.9910468 + heat_capacity: 80.8821722 + +- temperature: 192.0000000 + free_energy: 9.3306473 + entropy: 71.8397331 + heat_capacity: 81.2146250 + +- temperature: 194.0000000 + free_energy: 9.1861236 + entropy: 72.6830272 + heat_capacity: 81.5389051 + +- temperature: 196.0000000 + free_energy: 9.0399188 + entropy: 73.5209573 + heat_capacity: 81.8552584 + +- temperature: 198.0000000 + free_energy: 8.8920434 + entropy: 74.3535528 + heat_capacity: 82.1639228 + +- temperature: 200.0000000 + free_energy: 8.7425081 + entropy: 75.1808451 + heat_capacity: 82.4651279 + +- temperature: 202.0000000 + free_energy: 8.5913235 + entropy: 76.0028664 + heat_capacity: 82.7590960 + +- temperature: 204.0000000 + free_energy: 8.4385001 + entropy: 76.8196505 + heat_capacity: 83.0460417 + +- temperature: 206.0000000 + free_energy: 8.2840484 + entropy: 77.6312319 + heat_capacity: 83.3261724 + +- temperature: 208.0000000 + free_energy: 8.1279786 + entropy: 78.4376464 + heat_capacity: 83.5996886 + +- temperature: 210.0000000 + free_energy: 7.9703012 + entropy: 79.2389305 + heat_capacity: 83.8667842 + +- temperature: 212.0000000 + free_energy: 7.8110263 + entropy: 80.0351215 + heat_capacity: 84.1276465 + +- temperature: 214.0000000 + free_energy: 7.6501641 + entropy: 80.8262574 + heat_capacity: 84.3824566 + +- temperature: 216.0000000 + free_energy: 7.4877246 + entropy: 81.6123767 + heat_capacity: 84.6313895 + +- temperature: 218.0000000 + free_energy: 7.3237179 + entropy: 82.3935184 + heat_capacity: 84.8746145 + +- temperature: 220.0000000 + free_energy: 7.1581538 + entropy: 83.1697223 + heat_capacity: 85.1122951 + +- temperature: 222.0000000 + free_energy: 6.9910423 + entropy: 83.9410281 + heat_capacity: 85.3445897 + +- temperature: 224.0000000 + free_energy: 6.8223930 + entropy: 84.7074761 + heat_capacity: 85.5716512 + +- temperature: 226.0000000 + free_energy: 6.6522156 + entropy: 85.4691068 + heat_capacity: 85.7936276 + +- temperature: 228.0000000 + free_energy: 6.4805197 + entropy: 86.2259610 + heat_capacity: 86.0106619 + +- temperature: 230.0000000 + free_energy: 6.3073149 + entropy: 86.9780795 + heat_capacity: 86.2228927 + +- temperature: 232.0000000 + free_energy: 6.1326105 + entropy: 87.7255032 + heat_capacity: 86.4304538 + +- temperature: 234.0000000 + free_energy: 5.9564160 + entropy: 88.4682734 + heat_capacity: 86.6334747 + +- temperature: 236.0000000 + free_energy: 5.7787405 + entropy: 89.2064310 + heat_capacity: 86.8320808 + +- temperature: 238.0000000 + free_energy: 5.5995933 + entropy: 89.9400173 + heat_capacity: 87.0263934 + +- temperature: 240.0000000 + free_energy: 5.4189835 + entropy: 90.6690732 + heat_capacity: 87.2165299 + +- temperature: 242.0000000 + free_energy: 5.2369200 + entropy: 91.3936398 + heat_capacity: 87.4026039 + +- temperature: 244.0000000 + free_energy: 5.0534119 + entropy: 92.1137579 + heat_capacity: 87.5847254 + +- temperature: 246.0000000 + free_energy: 4.8684679 + entropy: 92.8294685 + heat_capacity: 87.7630008 + +- temperature: 248.0000000 + free_energy: 4.6820969 + entropy: 93.5408121 + heat_capacity: 87.9375334 + +- temperature: 250.0000000 + free_energy: 4.4943075 + entropy: 94.2478293 + heat_capacity: 88.1084229 + +- temperature: 252.0000000 + free_energy: 4.3051084 + entropy: 94.9505603 + heat_capacity: 88.2757659 + +- temperature: 254.0000000 + free_energy: 4.1145081 + entropy: 95.6490453 + heat_capacity: 88.4396562 + +- temperature: 256.0000000 + free_energy: 3.9225151 + entropy: 96.3433240 + heat_capacity: 88.6001845 + +- temperature: 258.0000000 + free_energy: 3.7291376 + entropy: 97.0334363 + heat_capacity: 88.7574387 + +- temperature: 260.0000000 + free_energy: 3.5343841 + entropy: 97.7194215 + heat_capacity: 88.9115040 + +- temperature: 262.0000000 + free_energy: 3.3382627 + entropy: 98.4013186 + heat_capacity: 89.0624628 + +- temperature: 264.0000000 + free_energy: 3.1407815 + entropy: 99.0791666 + heat_capacity: 89.2103952 + +- temperature: 266.0000000 + free_energy: 2.9419487 + entropy: 99.7530041 + heat_capacity: 89.3553788 + +- temperature: 268.0000000 + free_energy: 2.7417721 + entropy: 100.4228692 + heat_capacity: 89.4974887 + +- temperature: 270.0000000 + free_energy: 2.5402598 + entropy: 101.0888001 + heat_capacity: 89.6367978 + +- temperature: 272.0000000 + free_energy: 2.3374195 + entropy: 101.7508343 + heat_capacity: 89.7733768 + +- temperature: 274.0000000 + free_energy: 2.1332590 + entropy: 102.4090092 + heat_capacity: 89.9072942 + +- temperature: 276.0000000 + free_energy: 1.9277860 + entropy: 103.0633618 + heat_capacity: 90.0386167 + +- temperature: 278.0000000 + free_energy: 1.7210081 + entropy: 103.7139289 + heat_capacity: 90.1674085 + +- temperature: 280.0000000 + free_energy: 1.5129328 + entropy: 104.3607467 + heat_capacity: 90.2937325 + +- temperature: 282.0000000 + free_energy: 1.3035676 + entropy: 105.0038513 + heat_capacity: 90.4176493 + +- temperature: 284.0000000 + free_energy: 1.0929199 + entropy: 105.6432784 + heat_capacity: 90.5392178 + +- temperature: 286.0000000 + free_energy: 0.8809969 + entropy: 106.2790632 + heat_capacity: 90.6584952 + +- temperature: 288.0000000 + free_energy: 0.6678060 + entropy: 106.9112409 + heat_capacity: 90.7755372 + +- temperature: 290.0000000 + free_energy: 0.4533543 + entropy: 107.5398461 + heat_capacity: 90.8903975 + +- temperature: 292.0000000 + free_energy: 0.2376490 + entropy: 108.1649130 + heat_capacity: 91.0031287 + +- temperature: 294.0000000 + free_energy: 0.0206970 + entropy: 108.7864755 + heat_capacity: 91.1137815 + +- temperature: 296.0000000 + free_energy: -0.1974946 + entropy: 109.4045674 + heat_capacity: 91.2224053 + +- temperature: 298.0000000 + free_energy: -0.4169190 + entropy: 110.0192218 + heat_capacity: 91.3290481 + +- temperature: 300.0000000 + free_energy: -0.6375692 + entropy: 110.6304716 + heat_capacity: 91.4337564 + +- temperature: 302.0000000 + free_energy: -0.8594386 + entropy: 111.2383493 + heat_capacity: 91.5365757 + +- temperature: 304.0000000 + free_energy: -1.0825204 + entropy: 111.8428872 + heat_capacity: 91.6375498 + +- temperature: 306.0000000 + free_energy: -1.3068079 + entropy: 112.4441171 + heat_capacity: 91.7367216 + +- temperature: 308.0000000 + free_energy: -1.5322947 + entropy: 113.0420705 + heat_capacity: 91.8341326 + +- temperature: 310.0000000 + free_energy: -1.7589741 + entropy: 113.6367785 + heat_capacity: 91.9298233 + +- temperature: 312.0000000 + free_energy: -1.9868396 + entropy: 114.2282720 + heat_capacity: 92.0238329 + +- temperature: 314.0000000 + free_energy: -2.2158850 + entropy: 114.8165813 + heat_capacity: 92.1161996 + +- temperature: 316.0000000 + free_energy: -2.4461039 + entropy: 115.4017367 + heat_capacity: 92.2069606 + +- temperature: 318.0000000 + free_energy: -2.6774899 + entropy: 115.9837679 + heat_capacity: 92.2961520 + +- temperature: 320.0000000 + free_energy: -2.9100369 + entropy: 116.5627044 + heat_capacity: 92.3838090 + +- temperature: 322.0000000 + free_energy: -3.1437387 + entropy: 117.1385752 + heat_capacity: 92.4699659 + +- temperature: 324.0000000 + free_energy: -3.3785891 + entropy: 117.7114091 + heat_capacity: 92.5546557 + +- temperature: 326.0000000 + free_energy: -3.6145823 + entropy: 118.2812347 + heat_capacity: 92.6379111 + +- temperature: 328.0000000 + free_energy: -3.8517121 + entropy: 118.8480799 + heat_capacity: 92.7197634 + +- temperature: 330.0000000 + free_energy: -4.0899726 + entropy: 119.4119727 + heat_capacity: 92.8002433 + +- temperature: 332.0000000 + free_energy: -4.3293580 + entropy: 119.9729405 + heat_capacity: 92.8793807 + +- temperature: 334.0000000 + free_energy: -4.5698625 + entropy: 120.5310104 + heat_capacity: 92.9572047 + +- temperature: 336.0000000 + free_energy: -4.8114802 + entropy: 121.0862093 + heat_capacity: 93.0337436 + +- temperature: 338.0000000 + free_energy: -5.0542054 + entropy: 121.6385638 + heat_capacity: 93.1090249 + +- temperature: 340.0000000 + free_energy: -5.2980325 + entropy: 122.1881000 + heat_capacity: 93.1830755 + +- temperature: 342.0000000 + free_energy: -5.5429559 + entropy: 122.7348438 + heat_capacity: 93.2559215 + +- temperature: 344.0000000 + free_energy: -5.7889701 + entropy: 123.2788210 + heat_capacity: 93.3275885 + +- temperature: 346.0000000 + free_energy: -6.0360694 + entropy: 123.8200567 + heat_capacity: 93.3981012 + +- temperature: 348.0000000 + free_energy: -6.2842485 + entropy: 124.3585761 + heat_capacity: 93.4674838 + +- temperature: 350.0000000 + free_energy: -6.5335019 + entropy: 124.8944038 + heat_capacity: 93.5357599 + +- temperature: 352.0000000 + free_energy: -6.7838243 + entropy: 125.4275643 + heat_capacity: 93.6029524 + +- temperature: 354.0000000 + free_energy: -7.0352104 + entropy: 125.9580817 + heat_capacity: 93.6690838 + +- temperature: 356.0000000 + free_energy: -7.2876549 + entropy: 126.4859799 + heat_capacity: 93.7341758 + +- temperature: 358.0000000 + free_energy: -7.5411526 + entropy: 127.0112825 + heat_capacity: 93.7982498 + +- temperature: 360.0000000 + free_energy: -7.7956983 + entropy: 127.5340128 + heat_capacity: 93.8613264 + +- temperature: 362.0000000 + free_energy: -8.0512869 + entropy: 128.0541938 + heat_capacity: 93.9234260 + +- temperature: 364.0000000 + free_energy: -8.3079134 + entropy: 128.5718483 + heat_capacity: 93.9845681 + +- temperature: 366.0000000 + free_energy: -8.5655727 + entropy: 129.0869987 + heat_capacity: 94.0447722 + +- temperature: 368.0000000 + free_energy: -8.8242597 + entropy: 129.5996673 + heat_capacity: 94.1040569 + +- temperature: 370.0000000 + free_energy: -9.0839697 + entropy: 130.1098762 + heat_capacity: 94.1624406 + +- temperature: 372.0000000 + free_energy: -9.3446976 + entropy: 130.6176469 + heat_capacity: 94.2199411 + +- temperature: 374.0000000 + free_energy: -9.6064387 + entropy: 131.1230009 + heat_capacity: 94.2765758 + +- temperature: 376.0000000 + free_energy: -9.8691880 + entropy: 131.6259595 + heat_capacity: 94.3323619 + +- temperature: 378.0000000 + free_energy: -10.1329409 + entropy: 132.1265436 + heat_capacity: 94.3873158 + +- temperature: 380.0000000 + free_energy: -10.3976926 + entropy: 132.6247740 + heat_capacity: 94.4414537 + +- temperature: 382.0000000 + free_energy: -10.6634385 + entropy: 133.1206710 + heat_capacity: 94.4947916 + +- temperature: 384.0000000 + free_energy: -10.9301738 + entropy: 133.6142549 + heat_capacity: 94.5473449 + +- temperature: 386.0000000 + free_energy: -11.1978940 + entropy: 134.1055458 + heat_capacity: 94.5991285 + +- temperature: 388.0000000 + free_energy: -11.4665944 + entropy: 134.5945633 + heat_capacity: 94.6501574 + +- temperature: 390.0000000 + free_energy: -11.7362707 + entropy: 135.0813271 + heat_capacity: 94.7004457 + +- temperature: 392.0000000 + free_energy: -12.0069183 + entropy: 135.5658563 + heat_capacity: 94.7500077 + +- temperature: 394.0000000 + free_energy: -12.2785327 + entropy: 136.0481702 + heat_capacity: 94.7988569 + +- temperature: 396.0000000 + free_energy: -12.5511095 + entropy: 136.5282875 + heat_capacity: 94.8470069 + +- temperature: 398.0000000 + free_energy: -12.8246444 + entropy: 137.0062270 + heat_capacity: 94.8944707 + +- temperature: 400.0000000 + free_energy: -13.0991330 + entropy: 137.4820069 + heat_capacity: 94.9412610 + +- temperature: 402.0000000 + free_energy: -13.3745710 + entropy: 137.9556456 + heat_capacity: 94.9873905 + +- temperature: 404.0000000 + free_energy: -13.6509541 + entropy: 138.4271610 + heat_capacity: 95.0328712 + +- temperature: 406.0000000 + free_energy: -13.9282782 + entropy: 138.8965710 + heat_capacity: 95.0777153 + +- temperature: 408.0000000 + free_energy: -14.2065390 + entropy: 139.3638931 + heat_capacity: 95.1219342 + +- temperature: 410.0000000 + free_energy: -14.4857324 + entropy: 139.8291448 + heat_capacity: 95.1655394 + +- temperature: 412.0000000 + free_energy: -14.7658542 + entropy: 140.2923431 + heat_capacity: 95.2085422 + +- temperature: 414.0000000 + free_energy: -15.0469004 + entropy: 140.7535052 + heat_capacity: 95.2509533 + +- temperature: 416.0000000 + free_energy: -15.3288669 + entropy: 141.2126478 + heat_capacity: 95.2927835 + +- temperature: 418.0000000 + free_energy: -15.6117497 + entropy: 141.6697874 + heat_capacity: 95.3340431 + +- temperature: 420.0000000 + free_energy: -15.8955447 + entropy: 142.1249407 + heat_capacity: 95.3747424 + +- temperature: 422.0000000 + free_energy: -16.1802481 + entropy: 142.5781237 + heat_capacity: 95.4148914 + +- temperature: 424.0000000 + free_energy: -16.4658559 + entropy: 143.0293526 + heat_capacity: 95.4544998 + +- temperature: 426.0000000 + free_energy: -16.7523642 + entropy: 143.4786431 + heat_capacity: 95.4935770 + +- temperature: 428.0000000 + free_energy: -17.0397692 + entropy: 143.9260111 + heat_capacity: 95.5321326 + +- temperature: 430.0000000 + free_energy: -17.3280670 + entropy: 144.3714719 + heat_capacity: 95.5701756 + +- temperature: 432.0000000 + free_energy: -17.6172538 + entropy: 144.8150410 + heat_capacity: 95.6077149 + +- temperature: 434.0000000 + free_energy: -17.9073259 + entropy: 145.2567336 + heat_capacity: 95.6447593 + +- temperature: 436.0000000 + free_energy: -18.1982795 + entropy: 145.6965645 + heat_capacity: 95.6813174 + +- temperature: 438.0000000 + free_energy: -18.4901109 + entropy: 146.1345487 + heat_capacity: 95.7173975 + +- temperature: 440.0000000 + free_energy: -18.7828165 + entropy: 146.5707009 + heat_capacity: 95.7530078 + +- temperature: 442.0000000 + free_energy: -19.0763925 + entropy: 147.0050354 + heat_capacity: 95.7881564 + +- temperature: 444.0000000 + free_energy: -19.3708354 + entropy: 147.4375668 + heat_capacity: 95.8228510 + +- temperature: 446.0000000 + free_energy: -19.6661416 + entropy: 147.8683091 + heat_capacity: 95.8570995 + +- temperature: 448.0000000 + free_energy: -19.9623075 + entropy: 148.2972764 + heat_capacity: 95.8909094 + +- temperature: 450.0000000 + free_energy: -20.2593295 + entropy: 148.7244825 + heat_capacity: 95.9242879 + +- temperature: 452.0000000 + free_energy: -20.5572043 + entropy: 149.1499412 + heat_capacity: 95.9572424 + +- temperature: 454.0000000 + free_energy: -20.8559282 + entropy: 149.5736661 + heat_capacity: 95.9897799 + +- temperature: 456.0000000 + free_energy: -21.1554978 + entropy: 149.9956706 + heat_capacity: 96.0219073 + +- temperature: 458.0000000 + free_energy: -21.4559097 + entropy: 150.4159680 + heat_capacity: 96.0536315 + +- temperature: 460.0000000 + free_energy: -21.7571605 + entropy: 150.8345713 + heat_capacity: 96.0849591 + +- temperature: 462.0000000 + free_energy: -22.0592469 + entropy: 151.2514937 + heat_capacity: 96.1158966 + +- temperature: 464.0000000 + free_energy: -22.3621654 + entropy: 151.6667479 + heat_capacity: 96.1464503 + +- temperature: 466.0000000 + free_energy: -22.6659127 + entropy: 152.0803466 + heat_capacity: 96.1766266 + +- temperature: 468.0000000 + free_energy: -22.9704857 + entropy: 152.4923025 + heat_capacity: 96.2064316 + +- temperature: 470.0000000 + free_energy: -23.2758809 + entropy: 152.9026279 + heat_capacity: 96.2358712 + +- temperature: 472.0000000 + free_energy: -23.5820951 + entropy: 153.3113352 + heat_capacity: 96.2649514 + +- temperature: 474.0000000 + free_energy: -23.8891251 + entropy: 153.7184366 + heat_capacity: 96.2936779 + +- temperature: 476.0000000 + free_energy: -24.1969678 + entropy: 154.1239441 + heat_capacity: 96.3220565 + +- temperature: 478.0000000 + free_energy: -24.5056199 + entropy: 154.5278696 + heat_capacity: 96.3500925 + +- temperature: 480.0000000 + free_energy: -24.8150782 + entropy: 154.9302249 + heat_capacity: 96.3777915 + +- temperature: 482.0000000 + free_energy: -25.1253397 + entropy: 155.3310217 + heat_capacity: 96.4051588 + +- temperature: 484.0000000 + free_energy: -25.4364013 + entropy: 155.7302716 + heat_capacity: 96.4321996 + +- temperature: 486.0000000 + free_energy: -25.7482598 + entropy: 156.1279859 + heat_capacity: 96.4589191 + +- temperature: 488.0000000 + free_energy: -26.0609122 + entropy: 156.5241759 + heat_capacity: 96.4853222 + +- temperature: 490.0000000 + free_energy: -26.3743555 + entropy: 156.9188529 + heat_capacity: 96.5114140 + +- temperature: 492.0000000 + free_energy: -26.6885866 + entropy: 157.3120278 + heat_capacity: 96.5371991 + +- temperature: 494.0000000 + free_energy: -27.0036026 + entropy: 157.7037118 + heat_capacity: 96.5626824 + +- temperature: 496.0000000 + free_energy: -27.3194005 + entropy: 158.0939155 + heat_capacity: 96.5878686 + +- temperature: 498.0000000 + free_energy: -27.6359773 + entropy: 158.4826498 + heat_capacity: 96.6127621 + +- temperature: 500.0000000 + free_energy: -27.9533301 + entropy: 158.8699251 + heat_capacity: 96.6373675 + +- temperature: 502.0000000 + free_energy: -28.2714560 + entropy: 159.2557522 + heat_capacity: 96.6616892 + +- temperature: 504.0000000 + free_energy: -28.5903521 + entropy: 159.6401413 + heat_capacity: 96.6857314 + +- temperature: 506.0000000 + free_energy: -28.9100156 + entropy: 160.0231027 + heat_capacity: 96.7094983 + +- temperature: 508.0000000 + free_energy: -29.2304436 + entropy: 160.4046466 + heat_capacity: 96.7329942 + +- temperature: 510.0000000 + free_energy: -29.5516333 + entropy: 160.7847831 + heat_capacity: 96.7562232 + +- temperature: 512.0000000 + free_energy: -29.8735818 + entropy: 161.1635222 + heat_capacity: 96.7791891 + +- temperature: 514.0000000 + free_energy: -30.1962864 + entropy: 161.5408738 + heat_capacity: 96.8018959 + +- temperature: 516.0000000 + free_energy: -30.5197444 + entropy: 161.9168476 + heat_capacity: 96.8243475 + +- temperature: 518.0000000 + free_energy: -30.8439529 + entropy: 162.2914534 + heat_capacity: 96.8465477 + +- temperature: 520.0000000 + free_energy: -31.1689093 + entropy: 162.6647006 + heat_capacity: 96.8685001 + +- temperature: 522.0000000 + free_energy: -31.4946108 + entropy: 163.0365988 + heat_capacity: 96.8902085 + +- temperature: 524.0000000 + free_energy: -31.8210548 + entropy: 163.4071574 + heat_capacity: 96.9116763 + +- temperature: 526.0000000 + free_energy: -32.1482386 + entropy: 163.7763857 + heat_capacity: 96.9329071 + +- temperature: 528.0000000 + free_energy: -32.4761595 + entropy: 164.1442929 + heat_capacity: 96.9539044 + +- temperature: 530.0000000 + free_energy: -32.8048149 + entropy: 164.5108880 + heat_capacity: 96.9746714 + +- temperature: 532.0000000 + free_energy: -33.1342021 + entropy: 164.8761802 + heat_capacity: 96.9952117 + +- temperature: 534.0000000 + free_energy: -33.4643187 + entropy: 165.2401783 + heat_capacity: 97.0155283 + +- temperature: 536.0000000 + free_energy: -33.7951620 + entropy: 165.6028912 + heat_capacity: 97.0356246 + +- temperature: 538.0000000 + free_energy: -34.1267294 + entropy: 165.9643276 + heat_capacity: 97.0555037 + +- temperature: 540.0000000 + free_energy: -34.4590185 + entropy: 166.3244963 + heat_capacity: 97.0751686 + +- temperature: 542.0000000 + free_energy: -34.7920266 + entropy: 166.6834058 + heat_capacity: 97.0946225 + +- temperature: 544.0000000 + free_energy: -35.1257513 + entropy: 167.0410646 + heat_capacity: 97.1138683 + +- temperature: 546.0000000 + free_energy: -35.4601900 + entropy: 167.3974811 + heat_capacity: 97.1329089 + +- temperature: 548.0000000 + free_energy: -35.7953404 + entropy: 167.7526638 + heat_capacity: 97.1517472 + +- temperature: 550.0000000 + free_energy: -36.1311998 + entropy: 168.1066207 + heat_capacity: 97.1703861 + +- temperature: 552.0000000 + free_energy: -36.4677660 + entropy: 168.4593602 + heat_capacity: 97.1888283 + +- temperature: 554.0000000 + free_energy: -36.8050365 + entropy: 168.8108903 + heat_capacity: 97.2070766 + +- temperature: 556.0000000 + free_energy: -37.1430088 + entropy: 169.1612190 + heat_capacity: 97.2251337 + +- temperature: 558.0000000 + free_energy: -37.4816806 + entropy: 169.5103543 + heat_capacity: 97.2430022 + +- temperature: 560.0000000 + free_energy: -37.8210494 + entropy: 169.8583041 + heat_capacity: 97.2606848 + +- temperature: 562.0000000 + free_energy: -38.1611130 + entropy: 170.2050761 + heat_capacity: 97.2781838 + +- temperature: 564.0000000 + free_energy: -38.5018689 + entropy: 170.5506781 + heat_capacity: 97.2955020 + +- temperature: 566.0000000 + free_energy: -38.8433149 + entropy: 170.8951176 + heat_capacity: 97.3126417 + +- temperature: 568.0000000 + free_energy: -39.1854486 + entropy: 171.2384024 + heat_capacity: 97.3296054 + +- temperature: 570.0000000 + free_energy: -39.5282678 + entropy: 171.5805399 + heat_capacity: 97.3463955 + +- temperature: 572.0000000 + free_energy: -39.8717700 + entropy: 171.9215375 + heat_capacity: 97.3630142 + +- temperature: 574.0000000 + free_energy: -40.2159532 + entropy: 172.2614026 + heat_capacity: 97.3794640 + +- temperature: 576.0000000 + free_energy: -40.5608149 + entropy: 172.6001424 + heat_capacity: 97.3957470 + +- temperature: 578.0000000 + free_energy: -40.9063530 + entropy: 172.9377643 + heat_capacity: 97.4118656 + +- temperature: 580.0000000 + free_energy: -41.2525652 + entropy: 173.2742754 + heat_capacity: 97.4278219 + +- temperature: 582.0000000 + free_energy: -41.5994494 + entropy: 173.6096827 + heat_capacity: 97.4436180 + +- temperature: 584.0000000 + free_energy: -41.9470032 + entropy: 173.9439933 + heat_capacity: 97.4592561 + +- temperature: 586.0000000 + free_energy: -42.2952246 + entropy: 174.2772141 + heat_capacity: 97.4747383 + +- temperature: 588.0000000 + free_energy: -42.6441114 + entropy: 174.6093522 + heat_capacity: 97.4900666 + +- temperature: 590.0000000 + free_energy: -42.9936613 + entropy: 174.9404141 + heat_capacity: 97.5052431 + +- temperature: 592.0000000 + free_energy: -43.3438723 + entropy: 175.2704069 + heat_capacity: 97.5202697 + +- temperature: 594.0000000 + free_energy: -43.6947422 + entropy: 175.5993371 + heat_capacity: 97.5351483 + +- temperature: 596.0000000 + free_energy: -44.0462689 + entropy: 175.9272114 + heat_capacity: 97.5498810 + +- temperature: 598.0000000 + free_energy: -44.3984504 + entropy: 176.2540365 + heat_capacity: 97.5644696 + +- temperature: 600.0000000 + free_energy: -44.7512844 + entropy: 176.5798188 + heat_capacity: 97.5789160 + +- temperature: 602.0000000 + free_energy: -45.1047689 + entropy: 176.9045647 + heat_capacity: 97.5932219 + +- temperature: 604.0000000 + free_energy: -45.4589020 + entropy: 177.2282808 + heat_capacity: 97.6073892 + +- temperature: 606.0000000 + free_energy: -45.8136814 + entropy: 177.5509734 + heat_capacity: 97.6214198 + +- temperature: 608.0000000 + free_energy: -46.1691052 + entropy: 177.8726487 + heat_capacity: 97.6353152 + +- temperature: 610.0000000 + free_energy: -46.5251713 + entropy: 178.1933131 + heat_capacity: 97.6490773 + +- temperature: 612.0000000 + free_energy: -46.8818778 + entropy: 178.5129726 + heat_capacity: 97.6627077 + +- temperature: 614.0000000 + free_energy: -47.2392225 + entropy: 178.8316335 + heat_capacity: 97.6762080 + +- temperature: 616.0000000 + free_energy: -47.5972036 + entropy: 179.1493017 + heat_capacity: 97.6895801 + +- temperature: 618.0000000 + free_energy: -47.9558191 + entropy: 179.4659834 + heat_capacity: 97.7028253 + +- temperature: 620.0000000 + free_energy: -48.3150669 + entropy: 179.7816844 + heat_capacity: 97.7159454 + +- temperature: 622.0000000 + free_energy: -48.6749452 + entropy: 180.0964108 + heat_capacity: 97.7289419 + +- temperature: 624.0000000 + free_energy: -49.0354519 + entropy: 180.4101683 + heat_capacity: 97.7418163 + +- temperature: 626.0000000 + free_energy: -49.3965852 + entropy: 180.7229628 + heat_capacity: 97.7545702 + +- temperature: 628.0000000 + free_energy: -49.7583431 + entropy: 181.0348001 + heat_capacity: 97.7672050 + +- temperature: 630.0000000 + free_energy: -50.1207238 + entropy: 181.3456858 + heat_capacity: 97.7797222 + +- temperature: 632.0000000 + free_energy: -50.4837252 + entropy: 181.6556256 + heat_capacity: 97.7921233 + +- temperature: 634.0000000 + free_energy: -50.8473456 + entropy: 181.9646251 + heat_capacity: 97.8044097 + +- temperature: 636.0000000 + free_energy: -51.2115831 + entropy: 182.2726900 + heat_capacity: 97.8165827 + +- temperature: 638.0000000 + free_energy: -51.5764358 + entropy: 182.5798256 + heat_capacity: 97.8286439 + +- temperature: 640.0000000 + free_energy: -51.9419018 + entropy: 182.8860375 + heat_capacity: 97.8405944 + +- temperature: 642.0000000 + free_energy: -52.3079793 + entropy: 183.1913311 + heat_capacity: 97.8524357 + +- temperature: 644.0000000 + free_energy: -52.6746665 + entropy: 183.4957118 + heat_capacity: 97.8641691 + +- temperature: 646.0000000 + free_energy: -53.0419616 + entropy: 183.7991849 + heat_capacity: 97.8757959 + +- temperature: 648.0000000 + free_energy: -53.4098627 + entropy: 184.1017556 + heat_capacity: 97.8873174 + +- temperature: 650.0000000 + free_energy: -53.7783680 + entropy: 184.4034293 + heat_capacity: 97.8987348 + +- temperature: 652.0000000 + free_energy: -54.1474758 + entropy: 184.7042111 + heat_capacity: 97.9100493 + +- temperature: 654.0000000 + free_energy: -54.5171842 + entropy: 185.0041062 + heat_capacity: 97.9212623 + +- temperature: 656.0000000 + free_energy: -54.8874916 + entropy: 185.3031196 + heat_capacity: 97.9323749 + +- temperature: 658.0000000 + free_energy: -55.2583961 + entropy: 185.6012565 + heat_capacity: 97.9433882 + +- temperature: 660.0000000 + free_energy: -55.6298961 + entropy: 185.8985218 + heat_capacity: 97.9543036 + +- temperature: 662.0000000 + free_energy: -56.0019896 + entropy: 186.1949206 + heat_capacity: 97.9651220 + +- temperature: 664.0000000 + free_energy: -56.3746752 + entropy: 186.4904577 + heat_capacity: 97.9758447 + +- temperature: 666.0000000 + free_energy: -56.7479509 + entropy: 186.7851381 + heat_capacity: 97.9864728 + +- temperature: 668.0000000 + free_energy: -57.1218152 + entropy: 187.0789667 + heat_capacity: 97.9970074 + +- temperature: 670.0000000 + free_energy: -57.4962662 + entropy: 187.3719481 + heat_capacity: 98.0074495 + +- temperature: 672.0000000 + free_energy: -57.8713024 + entropy: 187.6640873 + heat_capacity: 98.0178003 + +- temperature: 674.0000000 + free_energy: -58.2469220 + entropy: 187.9553890 + heat_capacity: 98.0280608 + +- temperature: 676.0000000 + free_energy: -58.6231234 + entropy: 188.2458578 + heat_capacity: 98.0382321 + +- temperature: 678.0000000 + free_energy: -58.9999049 + entropy: 188.5354984 + heat_capacity: 98.0483151 + +- temperature: 680.0000000 + free_energy: -59.3772648 + entropy: 188.8243155 + heat_capacity: 98.0583109 + +- temperature: 682.0000000 + free_energy: -59.7552016 + entropy: 189.1123135 + heat_capacity: 98.0682204 + +- temperature: 684.0000000 + free_energy: -60.1337135 + entropy: 189.3994972 + heat_capacity: 98.0780448 + +- temperature: 686.0000000 + free_energy: -60.5127990 + entropy: 189.6858709 + heat_capacity: 98.0877849 + +- temperature: 688.0000000 + free_energy: -60.8924565 + entropy: 189.9714391 + heat_capacity: 98.0974417 + +- temperature: 690.0000000 + free_energy: -61.2726843 + entropy: 190.2562063 + heat_capacity: 98.1070161 + +- temperature: 692.0000000 + free_energy: -61.6534808 + entropy: 190.5401769 + heat_capacity: 98.1165091 + +- temperature: 694.0000000 + free_energy: -62.0348444 + entropy: 190.8233552 + heat_capacity: 98.1259215 + +- temperature: 696.0000000 + free_energy: -62.4167737 + entropy: 191.1057456 + heat_capacity: 98.1352544 + +- temperature: 698.0000000 + free_energy: -62.7992669 + entropy: 191.3873523 + heat_capacity: 98.1445085 + +- temperature: 700.0000000 + free_energy: -63.1823226 + entropy: 191.6681797 + heat_capacity: 98.1536848 + +- temperature: 702.0000000 + free_energy: -63.5659391 + entropy: 191.9482319 + heat_capacity: 98.1627841 + +- temperature: 704.0000000 + free_energy: -63.9501150 + entropy: 192.2275132 + heat_capacity: 98.1718073 + +- temperature: 706.0000000 + free_energy: -64.3348486 + entropy: 192.5060277 + heat_capacity: 98.1807552 + +- temperature: 708.0000000 + free_energy: -64.7201386 + entropy: 192.7837795 + heat_capacity: 98.1896287 + +- temperature: 710.0000000 + free_energy: -65.1059833 + entropy: 193.0607727 + heat_capacity: 98.1984285 + +- temperature: 712.0000000 + free_energy: -65.4923812 + entropy: 193.3370114 + heat_capacity: 98.2071556 + +- temperature: 714.0000000 + free_energy: -65.8793308 + entropy: 193.6124996 + heat_capacity: 98.2158106 + +- temperature: 716.0000000 + free_energy: -66.2668307 + entropy: 193.8872414 + heat_capacity: 98.2243943 + +- temperature: 718.0000000 + free_energy: -66.6548793 + entropy: 194.1612406 + heat_capacity: 98.2329077 + +- temperature: 720.0000000 + free_energy: -67.0434751 + entropy: 194.4345012 + heat_capacity: 98.2413513 + +- temperature: 722.0000000 + free_energy: -67.4326168 + entropy: 194.7070272 + heat_capacity: 98.2497260 + +- temperature: 724.0000000 + free_energy: -67.8223028 + entropy: 194.9788223 + heat_capacity: 98.2580325 + +- temperature: 726.0000000 + free_energy: -68.2125316 + entropy: 195.2498905 + heat_capacity: 98.2662715 + +- temperature: 728.0000000 + free_energy: -68.6033018 + entropy: 195.5202355 + heat_capacity: 98.2744438 + +- temperature: 730.0000000 + free_energy: -68.9946121 + entropy: 195.7898612 + heat_capacity: 98.2825501 + +- temperature: 732.0000000 + free_energy: -69.3864608 + entropy: 196.0587713 + heat_capacity: 98.2905911 + +- temperature: 734.0000000 + free_energy: -69.7788467 + entropy: 196.3269695 + heat_capacity: 98.2985675 + +- temperature: 736.0000000 + free_energy: -70.1717682 + entropy: 196.5944596 + heat_capacity: 98.3064800 + +- temperature: 738.0000000 + free_energy: -70.5652240 + entropy: 196.8612451 + heat_capacity: 98.3143292 + +- temperature: 740.0000000 + free_energy: -70.9592127 + entropy: 197.1273298 + heat_capacity: 98.3221158 + +- temperature: 742.0000000 + free_energy: -71.3537329 + entropy: 197.3927172 + heat_capacity: 98.3298406 + +- temperature: 744.0000000 + free_energy: -71.7487831 + entropy: 197.6574110 + heat_capacity: 98.3375040 + +- temperature: 746.0000000 + free_energy: -72.1443621 + entropy: 197.9214146 + heat_capacity: 98.3451069 + +- temperature: 748.0000000 + free_energy: -72.5404683 + entropy: 198.1847317 + heat_capacity: 98.3526498 + +- temperature: 750.0000000 + free_energy: -72.9371005 + entropy: 198.4473658 + heat_capacity: 98.3601333 + +- temperature: 752.0000000 + free_energy: -73.3342573 + entropy: 198.7093203 + heat_capacity: 98.3675580 + +- temperature: 754.0000000 + free_energy: -73.7319374 + entropy: 198.9705986 + heat_capacity: 98.3749247 + +- temperature: 756.0000000 + free_energy: -74.1301393 + entropy: 199.2312043 + heat_capacity: 98.3822338 + +- temperature: 758.0000000 + free_energy: -74.5288617 + entropy: 199.4911407 + heat_capacity: 98.3894860 + +- temperature: 760.0000000 + free_energy: -74.9281034 + entropy: 199.7504112 + heat_capacity: 98.3966818 + +- temperature: 762.0000000 + free_energy: -75.3278630 + entropy: 200.0090191 + heat_capacity: 98.4038219 + +- temperature: 764.0000000 + free_energy: -75.7281390 + entropy: 200.2669678 + heat_capacity: 98.4109068 + +- temperature: 766.0000000 + free_energy: -76.1289304 + entropy: 200.5242605 + heat_capacity: 98.4179371 + +- temperature: 768.0000000 + free_energy: -76.5302357 + entropy: 200.7809006 + heat_capacity: 98.4249133 + +- temperature: 770.0000000 + free_energy: -76.9320536 + entropy: 201.0368914 + heat_capacity: 98.4318360 + +- temperature: 772.0000000 + free_energy: -77.3343828 + entropy: 201.2922359 + heat_capacity: 98.4387057 + +- temperature: 774.0000000 + free_energy: -77.7372221 + entropy: 201.5469375 + heat_capacity: 98.4455230 + +- temperature: 776.0000000 + free_energy: -78.1405701 + entropy: 201.8009994 + heat_capacity: 98.4522884 + +- temperature: 778.0000000 + free_energy: -78.5444256 + entropy: 202.0544246 + heat_capacity: 98.4590024 + +- temperature: 780.0000000 + free_energy: -78.9487874 + entropy: 202.3072164 + heat_capacity: 98.4656656 + +- temperature: 782.0000000 + free_energy: -79.3536541 + entropy: 202.5593778 + heat_capacity: 98.4722783 + +- temperature: 784.0000000 + free_energy: -79.7590245 + entropy: 202.8109119 + heat_capacity: 98.4788413 + +- temperature: 786.0000000 + free_energy: -80.1648973 + entropy: 203.0618218 + heat_capacity: 98.4853549 + +- temperature: 788.0000000 + free_energy: -80.5712714 + entropy: 203.3121106 + heat_capacity: 98.4918196 + +- temperature: 790.0000000 + free_energy: -80.9781454 + entropy: 203.5617813 + heat_capacity: 98.4982360 + +- temperature: 792.0000000 + free_energy: -81.3855181 + entropy: 203.8108369 + heat_capacity: 98.5046045 + +- temperature: 794.0000000 + free_energy: -81.7933883 + entropy: 204.0592803 + heat_capacity: 98.5109255 + +- temperature: 796.0000000 + free_energy: -82.2017548 + entropy: 204.3071146 + heat_capacity: 98.5171996 + +- temperature: 798.0000000 + free_energy: -82.6106163 + entropy: 204.5543426 + heat_capacity: 98.5234272 + +- temperature: 800.0000000 + free_energy: -83.0199718 + entropy: 204.8009673 + heat_capacity: 98.5296088 + +- temperature: 802.0000000 + free_energy: -83.4298198 + entropy: 205.0469916 + heat_capacity: 98.5357448 + +- temperature: 804.0000000 + free_energy: -83.8401593 + entropy: 205.2924184 + heat_capacity: 98.5418357 + +- temperature: 806.0000000 + free_energy: -84.2509891 + entropy: 205.5372504 + heat_capacity: 98.5478819 + +- temperature: 808.0000000 + free_energy: -84.6623079 + entropy: 205.7814907 + heat_capacity: 98.5538838 + +- temperature: 810.0000000 + free_energy: -85.0741147 + entropy: 206.0251419 + heat_capacity: 98.5598419 + +- temperature: 812.0000000 + free_energy: -85.4864081 + entropy: 206.2682069 + heat_capacity: 98.5657565 + +- temperature: 814.0000000 + free_energy: -85.8991871 + entropy: 206.5106884 + heat_capacity: 98.5716282 + +- temperature: 816.0000000 + free_energy: -86.3124505 + entropy: 206.7525893 + heat_capacity: 98.5774573 + +- temperature: 818.0000000 + free_energy: -86.7261971 + entropy: 206.9939122 + heat_capacity: 98.5832443 + +- temperature: 820.0000000 + free_energy: -87.1404257 + entropy: 207.2346598 + heat_capacity: 98.5889895 + +- temperature: 822.0000000 + free_energy: -87.5551353 + entropy: 207.4748350 + heat_capacity: 98.5946933 + +- temperature: 824.0000000 + free_energy: -87.9703247 + entropy: 207.7144402 + heat_capacity: 98.6003562 + +- temperature: 826.0000000 + free_energy: -88.3859927 + entropy: 207.9534783 + heat_capacity: 98.6059785 + +- temperature: 828.0000000 + free_energy: -88.8021382 + entropy: 208.1919519 + heat_capacity: 98.6115606 + +- temperature: 830.0000000 + free_energy: -89.2187601 + entropy: 208.4298636 + heat_capacity: 98.6171029 + +- temperature: 832.0000000 + free_energy: -89.6358573 + entropy: 208.6672159 + heat_capacity: 98.6226058 + +- temperature: 834.0000000 + free_energy: -90.0534286 + entropy: 208.9040116 + heat_capacity: 98.6280696 + +- temperature: 836.0000000 + free_energy: -90.4714730 + entropy: 209.1402531 + heat_capacity: 98.6334947 + +- temperature: 838.0000000 + free_energy: -90.8899893 + entropy: 209.3759430 + heat_capacity: 98.6388815 + +- temperature: 840.0000000 + free_energy: -91.3089764 + entropy: 209.6110839 + heat_capacity: 98.6442303 + +- temperature: 842.0000000 + free_energy: -91.7284333 + entropy: 209.8456783 + heat_capacity: 98.6495415 + +- temperature: 844.0000000 + free_energy: -92.1483588 + entropy: 210.0797286 + heat_capacity: 98.6548154 + +- temperature: 846.0000000 + free_energy: -92.5687518 + entropy: 210.3132375 + heat_capacity: 98.6600524 + +- temperature: 848.0000000 + free_energy: -92.9896113 + entropy: 210.5462073 + heat_capacity: 98.6652529 + +- temperature: 850.0000000 + free_energy: -93.4109363 + entropy: 210.7786404 + heat_capacity: 98.6704171 + +- temperature: 852.0000000 + free_energy: -93.8327255 + entropy: 211.0105394 + heat_capacity: 98.6755454 + +- temperature: 854.0000000 + free_energy: -94.2549781 + entropy: 211.2419067 + heat_capacity: 98.6806381 + +- temperature: 856.0000000 + free_energy: -94.6776928 + entropy: 211.4727446 + heat_capacity: 98.6856956 + +- temperature: 858.0000000 + free_energy: -95.1008687 + entropy: 211.7030556 + heat_capacity: 98.6907182 + +- temperature: 860.0000000 + free_energy: -95.5245047 + entropy: 211.9328420 + heat_capacity: 98.6957061 + +- temperature: 862.0000000 + free_energy: -95.9485997 + entropy: 212.1621062 + heat_capacity: 98.7006598 + +- temperature: 864.0000000 + free_energy: -96.3731528 + entropy: 212.3908505 + heat_capacity: 98.7055796 + +- temperature: 866.0000000 + free_energy: -96.7981628 + entropy: 212.6190772 + heat_capacity: 98.7104656 + +- temperature: 868.0000000 + free_energy: -97.2236287 + entropy: 212.8467887 + heat_capacity: 98.7153183 + +- temperature: 870.0000000 + free_energy: -97.6495496 + entropy: 213.0739873 + heat_capacity: 98.7201380 + +- temperature: 872.0000000 + free_energy: -98.0759243 + entropy: 213.3006752 + heat_capacity: 98.7249249 + +- temperature: 874.0000000 + free_energy: -98.5027520 + entropy: 213.5268547 + heat_capacity: 98.7296793 + +- temperature: 876.0000000 + free_energy: -98.9300314 + entropy: 213.7525280 + heat_capacity: 98.7344016 + +- temperature: 878.0000000 + free_energy: -99.3577617 + entropy: 213.9776974 + heat_capacity: 98.7390919 + +- temperature: 880.0000000 + free_energy: -99.7859419 + entropy: 214.2023652 + heat_capacity: 98.7437507 + +- temperature: 882.0000000 + free_energy: -100.2145709 + entropy: 214.4265334 + heat_capacity: 98.7483782 + +- temperature: 884.0000000 + free_energy: -100.6436477 + entropy: 214.6502043 + heat_capacity: 98.7529747 + +- temperature: 886.0000000 + free_energy: -101.0731714 + entropy: 214.8733802 + heat_capacity: 98.7575403 + +- temperature: 888.0000000 + free_energy: -101.5031409 + entropy: 215.0960630 + heat_capacity: 98.7620756 + +- temperature: 890.0000000 + free_energy: -101.9335553 + entropy: 215.3182551 + heat_capacity: 98.7665805 + +- temperature: 892.0000000 + free_energy: -102.3644136 + entropy: 215.5399585 + heat_capacity: 98.7710556 + +- temperature: 894.0000000 + free_energy: -102.7957148 + entropy: 215.7611753 + heat_capacity: 98.7755010 + +- temperature: 896.0000000 + free_energy: -103.2274579 + entropy: 215.9819077 + heat_capacity: 98.7799169 + +- temperature: 898.0000000 + free_energy: -103.6596421 + entropy: 216.2021578 + heat_capacity: 98.7843037 + +- temperature: 900.0000000 + free_energy: -104.0922663 + entropy: 216.4219276 + heat_capacity: 98.7886616 + +- temperature: 902.0000000 + free_energy: -104.5253295 + entropy: 216.6412192 + heat_capacity: 98.7929908 + +- temperature: 904.0000000 + free_energy: -104.9588308 + entropy: 216.8600347 + heat_capacity: 98.7972916 + +- temperature: 906.0000000 + free_energy: -105.3927693 + entropy: 217.0783760 + heat_capacity: 98.8015643 + +- temperature: 908.0000000 + free_energy: -105.8271440 + entropy: 217.2962453 + heat_capacity: 98.8058090 + +- temperature: 910.0000000 + free_energy: -106.2619540 + entropy: 217.5136446 + heat_capacity: 98.8100261 + +- temperature: 912.0000000 + free_energy: -106.6971983 + entropy: 217.7305758 + heat_capacity: 98.8142157 + +- temperature: 914.0000000 + free_energy: -107.1328760 + entropy: 217.9470409 + heat_capacity: 98.8183782 + +- temperature: 916.0000000 + free_energy: -107.5689861 + entropy: 218.1630420 + heat_capacity: 98.8225137 + +- temperature: 918.0000000 + free_energy: -108.0055278 + entropy: 218.3785810 + heat_capacity: 98.8266224 + +- temperature: 920.0000000 + free_energy: -108.4425001 + entropy: 218.5936597 + heat_capacity: 98.8307047 + +- temperature: 922.0000000 + free_energy: -108.8799022 + entropy: 218.8082803 + heat_capacity: 98.8347607 + +- temperature: 924.0000000 + free_energy: -109.3177330 + entropy: 219.0224446 + heat_capacity: 98.8387906 + +- temperature: 926.0000000 + free_energy: -109.7559916 + entropy: 219.2361545 + heat_capacity: 98.8427948 + +- temperature: 928.0000000 + free_energy: -110.1946773 + entropy: 219.4494119 + heat_capacity: 98.8467733 + +- temperature: 930.0000000 + free_energy: -110.6337890 + entropy: 219.6622188 + heat_capacity: 98.8507264 + +- temperature: 932.0000000 + free_energy: -111.0733259 + entropy: 219.8745770 + heat_capacity: 98.8546543 + +- temperature: 934.0000000 + free_energy: -111.5132870 + entropy: 220.0864883 + heat_capacity: 98.8585573 + +- temperature: 936.0000000 + free_energy: -111.9536715 + entropy: 220.2979547 + heat_capacity: 98.8624356 + +- temperature: 938.0000000 + free_energy: -112.3944785 + entropy: 220.5089780 + heat_capacity: 98.8662893 + +- temperature: 940.0000000 + free_energy: -112.8357071 + entropy: 220.7195600 + heat_capacity: 98.8701186 + +- temperature: 942.0000000 + free_energy: -113.2773565 + entropy: 220.9297025 + heat_capacity: 98.8739239 + +- temperature: 944.0000000 + free_energy: -113.7194256 + entropy: 221.1394074 + heat_capacity: 98.8777052 + +- temperature: 946.0000000 + free_energy: -114.1619138 + entropy: 221.3486764 + heat_capacity: 98.8814627 + +- temperature: 948.0000000 + free_energy: -114.6048201 + entropy: 221.5575114 + heat_capacity: 98.8851968 + +- temperature: 950.0000000 + free_energy: -115.0481436 + entropy: 221.7659141 + heat_capacity: 98.8889075 + +- temperature: 952.0000000 + free_energy: -115.4918834 + entropy: 221.9738864 + heat_capacity: 98.8925950 + +- temperature: 954.0000000 + free_energy: -115.9360388 + entropy: 222.1814298 + heat_capacity: 98.8962596 + +- temperature: 956.0000000 + free_energy: -116.3806089 + entropy: 222.3885463 + heat_capacity: 98.8999015 + +- temperature: 958.0000000 + free_energy: -116.8255927 + entropy: 222.5952375 + heat_capacity: 98.9035207 + +- temperature: 960.0000000 + free_energy: -117.2709895 + entropy: 222.8015052 + heat_capacity: 98.9071176 + +- temperature: 962.0000000 + free_energy: -117.7167985 + entropy: 223.0073511 + heat_capacity: 98.9106923 + +- temperature: 964.0000000 + free_energy: -118.1630187 + entropy: 223.2127769 + heat_capacity: 98.9142449 + +- temperature: 966.0000000 + free_energy: -118.6096493 + entropy: 223.4177842 + heat_capacity: 98.9177757 + +- temperature: 968.0000000 + free_energy: -119.0566895 + entropy: 223.6223748 + heat_capacity: 98.9212849 + +- temperature: 970.0000000 + free_energy: -119.5041385 + entropy: 223.8265504 + heat_capacity: 98.9247725 + +- temperature: 972.0000000 + free_energy: -119.9519954 + entropy: 224.0303126 + heat_capacity: 98.9282389 + +- temperature: 974.0000000 + free_energy: -120.4002595 + entropy: 224.2336630 + heat_capacity: 98.9316841 + +- temperature: 976.0000000 + free_energy: -120.8489298 + entropy: 224.4366034 + heat_capacity: 98.9351083 + +- temperature: 978.0000000 + free_energy: -121.2980056 + entropy: 224.6391353 + heat_capacity: 98.9385117 + +- temperature: 980.0000000 + free_energy: -121.7474861 + entropy: 224.8412604 + heat_capacity: 98.9418945 + +- temperature: 982.0000000 + free_energy: -122.1973704 + entropy: 225.0429803 + heat_capacity: 98.9452569 + +- temperature: 984.0000000 + free_energy: -122.6476577 + entropy: 225.2442967 + heat_capacity: 98.9485989 + +- temperature: 986.0000000 + free_energy: -123.0983473 + entropy: 225.4452110 + heat_capacity: 98.9519208 + +- temperature: 988.0000000 + free_energy: -123.5494383 + entropy: 225.6457248 + heat_capacity: 98.9552227 + +- temperature: 990.0000000 + free_energy: -124.0009300 + entropy: 225.8458399 + heat_capacity: 98.9585048 + +- temperature: 992.0000000 + free_energy: -124.4528214 + entropy: 226.0455577 + heat_capacity: 98.9617672 + +- temperature: 994.0000000 + free_energy: -124.9051119 + entropy: 226.2448798 + heat_capacity: 98.9650102 + +- temperature: 996.0000000 + free_energy: -125.3578007 + entropy: 226.4438078 + heat_capacity: 98.9682337 + +- temperature: 998.0000000 + free_energy: -125.8108869 + entropy: 226.6423431 + heat_capacity: 98.9714381 + +- temperature: 1000.0000000 + free_energy: -126.2643698 + entropy: 226.8404874 + heat_capacity: 98.9746235 + +- temperature: 1002.0000000 + free_energy: -126.7182486 + entropy: 227.0382421 + heat_capacity: 98.9777899 + +- temperature: 1004.0000000 + free_energy: -127.1725225 + entropy: 227.2356088 + heat_capacity: 98.9809376 + +- temperature: 1006.0000000 + free_energy: -127.6271908 + entropy: 227.4325890 + heat_capacity: 98.9840667 + +- temperature: 1008.0000000 + free_energy: -128.0822526 + entropy: 227.6291841 + heat_capacity: 98.9871774 + +- temperature: 1010.0000000 + free_energy: -128.5377072 + entropy: 227.8253957 + heat_capacity: 98.9902697 + +- temperature: 1012.0000000 + free_energy: -128.9935539 + entropy: 228.0212253 + heat_capacity: 98.9933439 + +- temperature: 1014.0000000 + free_energy: -129.4497919 + entropy: 228.2166743 + heat_capacity: 98.9964001 + +- temperature: 1016.0000000 + free_energy: -129.9064204 + entropy: 228.4117441 + heat_capacity: 98.9994384 + +- temperature: 1018.0000000 + free_energy: -130.3634386 + entropy: 228.6064363 + heat_capacity: 99.0024589 + +- temperature: 1020.0000000 + free_energy: -130.8208459 + entropy: 228.8007523 + heat_capacity: 99.0054618 + +- temperature: 1022.0000000 + free_energy: -131.2786414 + entropy: 228.9946935 + heat_capacity: 99.0084473 + +- temperature: 1024.0000000 + free_energy: -131.7368244 + entropy: 229.1882614 + heat_capacity: 99.0114154 + +- temperature: 1026.0000000 + free_energy: -132.1953942 + entropy: 229.3814573 + heat_capacity: 99.0143663 + +- temperature: 1028.0000000 + free_energy: -132.6543500 + entropy: 229.5742828 + heat_capacity: 99.0173002 + +- temperature: 1030.0000000 + free_energy: -133.1136911 + entropy: 229.7667391 + heat_capacity: 99.0202171 + +- temperature: 1032.0000000 + free_energy: -133.5734167 + entropy: 229.9588278 + heat_capacity: 99.0231172 + +- temperature: 1034.0000000 + free_energy: -134.0335261 + entropy: 230.1505501 + heat_capacity: 99.0260007 + +- temperature: 1036.0000000 + free_energy: -134.4940186 + entropy: 230.3419075 + heat_capacity: 99.0288675 + +- temperature: 1038.0000000 + free_energy: -134.9548935 + entropy: 230.5329014 + heat_capacity: 99.0317180 + +- temperature: 1040.0000000 + free_energy: -135.4161500 + entropy: 230.7235331 + heat_capacity: 99.0345521 + +- temperature: 1042.0000000 + free_energy: -135.8777874 + entropy: 230.9138040 + heat_capacity: 99.0373701 + +- temperature: 1044.0000000 + free_energy: -136.3398050 + entropy: 231.1037154 + heat_capacity: 99.0401721 + +- temperature: 1046.0000000 + free_energy: -136.8022020 + entropy: 231.2932687 + heat_capacity: 99.0429580 + +- temperature: 1048.0000000 + free_energy: -137.2649778 + entropy: 231.4824652 + heat_capacity: 99.0457282 + +- temperature: 1050.0000000 + free_energy: -137.7281316 + entropy: 231.6713063 + heat_capacity: 99.0484827 + +- temperature: 1052.0000000 + free_energy: -138.1916628 + entropy: 231.8597932 + heat_capacity: 99.0512216 + +- temperature: 1054.0000000 + free_energy: -138.6555706 + entropy: 232.0479273 + heat_capacity: 99.0539451 + +- temperature: 1056.0000000 + free_energy: -139.1198543 + entropy: 232.2357099 + heat_capacity: 99.0566532 + +- temperature: 1058.0000000 + free_energy: -139.5845132 + entropy: 232.4231423 + heat_capacity: 99.0593461 + +- temperature: 1060.0000000 + free_energy: -140.0495466 + entropy: 232.6102258 + heat_capacity: 99.0620239 + +- temperature: 1062.0000000 + free_energy: -140.5149539 + entropy: 232.7969617 + heat_capacity: 99.0646866 + +- temperature: 1064.0000000 + free_energy: -140.9807342 + entropy: 232.9833513 + heat_capacity: 99.0673345 + +- temperature: 1066.0000000 + free_energy: -141.4468870 + entropy: 233.1693957 + heat_capacity: 99.0699676 + +- temperature: 1068.0000000 + free_energy: -141.9134116 + entropy: 233.3550964 + heat_capacity: 99.0725861 + +- temperature: 1070.0000000 + free_energy: -142.3803072 + entropy: 233.5404545 + heat_capacity: 99.0751900 + +- temperature: 1072.0000000 + free_energy: -142.8475732 + entropy: 233.7254714 + heat_capacity: 99.0777794 + +- temperature: 1074.0000000 + free_energy: -143.3152089 + entropy: 233.9101482 + heat_capacity: 99.0803545 + +- temperature: 1076.0000000 + free_energy: -143.7832135 + entropy: 234.0944861 + heat_capacity: 99.0829153 + +- temperature: 1078.0000000 + free_energy: -144.2515866 + entropy: 234.2784865 + heat_capacity: 99.0854620 + +- temperature: 1080.0000000 + free_energy: -144.7203273 + entropy: 234.4621506 + heat_capacity: 99.0879947 + +- temperature: 1082.0000000 + free_energy: -145.1894350 + entropy: 234.6454795 + heat_capacity: 99.0905134 + +- temperature: 1084.0000000 + free_energy: -145.6589090 + entropy: 234.8284745 + heat_capacity: 99.0930183 + +- temperature: 1086.0000000 + free_energy: -146.1287486 + entropy: 235.0111368 + heat_capacity: 99.0955095 + +- temperature: 1088.0000000 + free_energy: -146.5989533 + entropy: 235.1934676 + heat_capacity: 99.0979871 + +- temperature: 1090.0000000 + free_energy: -147.0695223 + entropy: 235.3754680 + heat_capacity: 99.1004511 + +- temperature: 1092.0000000 + free_energy: -147.5404549 + entropy: 235.5571394 + heat_capacity: 99.1029017 + +- temperature: 1094.0000000 + free_energy: -148.0117506 + entropy: 235.7384827 + heat_capacity: 99.1053390 + +- temperature: 1096.0000000 + free_energy: -148.4834087 + entropy: 235.9194993 + heat_capacity: 99.1077630 + +- temperature: 1098.0000000 + free_energy: -148.9554284 + entropy: 236.1001903 + heat_capacity: 99.1101739 + +- temperature: 1100.0000000 + free_energy: -149.4278092 + entropy: 236.2805568 + heat_capacity: 99.1125717 + +- temperature: 1102.0000000 + free_energy: -149.9005504 + entropy: 236.4606000 + heat_capacity: 99.1149566 + +- temperature: 1104.0000000 + free_energy: -150.3736514 + entropy: 236.6403211 + heat_capacity: 99.1173287 + +- temperature: 1106.0000000 + free_energy: -150.8471115 + entropy: 236.8197212 + heat_capacity: 99.1196879 + +- temperature: 1108.0000000 + free_energy: -151.3209301 + entropy: 236.9988013 + heat_capacity: 99.1220345 + +- temperature: 1110.0000000 + free_energy: -151.7951065 + entropy: 237.1775628 + heat_capacity: 99.1243685 + +- temperature: 1112.0000000 + free_energy: -152.2696401 + entropy: 237.3560067 + heat_capacity: 99.1266900 + +- temperature: 1114.0000000 + free_energy: -152.7445303 + entropy: 237.5341340 + heat_capacity: 99.1289991 + +- temperature: 1116.0000000 + free_energy: -153.2197764 + entropy: 237.7119460 + heat_capacity: 99.1312959 + +- temperature: 1118.0000000 + free_energy: -153.6953779 + entropy: 237.8894437 + heat_capacity: 99.1335805 + +- temperature: 1120.0000000 + free_energy: -154.1713340 + entropy: 238.0666282 + heat_capacity: 99.1358529 + +- temperature: 1122.0000000 + free_energy: -154.6476442 + entropy: 238.2435007 + heat_capacity: 99.1381132 + +- temperature: 1124.0000000 + free_energy: -155.1243078 + entropy: 238.4200621 + heat_capacity: 99.1403616 + +- temperature: 1126.0000000 + free_energy: -155.6013242 + entropy: 238.5963137 + heat_capacity: 99.1425981 + +- temperature: 1128.0000000 + free_energy: -156.0786928 + entropy: 238.7722564 + heat_capacity: 99.1448227 + +- temperature: 1130.0000000 + free_energy: -156.5564130 + entropy: 238.9478914 + heat_capacity: 99.1470357 + +- temperature: 1132.0000000 + free_energy: -157.0344842 + entropy: 239.1232198 + heat_capacity: 99.1492370 + +- temperature: 1134.0000000 + free_energy: -157.5129057 + entropy: 239.2982425 + heat_capacity: 99.1514268 + +- temperature: 1136.0000000 + free_energy: -157.9916770 + entropy: 239.4729606 + heat_capacity: 99.1536050 + +- temperature: 1138.0000000 + free_energy: -158.4707973 + entropy: 239.6473752 + heat_capacity: 99.1557719 + +- temperature: 1140.0000000 + free_energy: -158.9502663 + entropy: 239.8214874 + heat_capacity: 99.1579275 + +- temperature: 1142.0000000 + free_energy: -159.4300831 + entropy: 239.9952981 + heat_capacity: 99.1600718 + +- temperature: 1144.0000000 + free_energy: -159.9102473 + entropy: 240.1688085 + heat_capacity: 99.1622049 + +- temperature: 1146.0000000 + free_energy: -160.3907581 + entropy: 240.3420195 + heat_capacity: 99.1643270 + +- temperature: 1148.0000000 + free_energy: -160.8716151 + entropy: 240.5149321 + heat_capacity: 99.1664380 + +- temperature: 1150.0000000 + free_energy: -161.3528177 + entropy: 240.6875474 + heat_capacity: 99.1685382 + +- temperature: 1152.0000000 + free_energy: -161.8343651 + entropy: 240.8598665 + heat_capacity: 99.1706274 + +- temperature: 1154.0000000 + free_energy: -162.3162569 + entropy: 241.0318902 + heat_capacity: 99.1727059 + +- temperature: 1156.0000000 + free_energy: -162.7984925 + entropy: 241.2036197 + heat_capacity: 99.1747737 + +- temperature: 1158.0000000 + free_energy: -163.2810712 + entropy: 241.3750559 + heat_capacity: 99.1768308 + +- temperature: 1160.0000000 + free_energy: -163.7639925 + entropy: 241.5461998 + heat_capacity: 99.1788774 + +- temperature: 1162.0000000 + free_energy: -164.2472558 + entropy: 241.7170523 + heat_capacity: 99.1809134 + +- temperature: 1164.0000000 + free_energy: -164.7308605 + entropy: 241.8876146 + heat_capacity: 99.1829391 + +- temperature: 1166.0000000 + free_energy: -165.2148061 + entropy: 242.0578875 + heat_capacity: 99.1849544 + +- temperature: 1168.0000000 + free_energy: -165.6990919 + entropy: 242.2278720 + heat_capacity: 99.1869594 + +- temperature: 1170.0000000 + free_energy: -166.1837174 + entropy: 242.3975692 + heat_capacity: 99.1889542 + +- temperature: 1172.0000000 + free_energy: -166.6686820 + entropy: 242.5669799 + heat_capacity: 99.1909389 + +- temperature: 1174.0000000 + free_energy: -167.1539851 + entropy: 242.7361051 + heat_capacity: 99.1929135 + +- temperature: 1176.0000000 + free_energy: -167.6396262 + entropy: 242.9049459 + heat_capacity: 99.1948781 + +- temperature: 1178.0000000 + free_energy: -168.1256047 + entropy: 243.0735030 + heat_capacity: 99.1968327 + +- temperature: 1180.0000000 + free_energy: -168.6119200 + entropy: 243.2417775 + heat_capacity: 99.1987775 + +- temperature: 1182.0000000 + free_energy: -169.0985716 + entropy: 243.4097704 + heat_capacity: 99.2007125 + +- temperature: 1184.0000000 + free_energy: -169.5855589 + entropy: 243.5774824 + heat_capacity: 99.2026378 + +- temperature: 1186.0000000 + free_energy: -170.0728814 + entropy: 243.7449147 + heat_capacity: 99.2045534 + +- temperature: 1188.0000000 + free_energy: -170.5605384 + entropy: 243.9120681 + heat_capacity: 99.2064593 + +- temperature: 1190.0000000 + free_energy: -171.0485295 + entropy: 244.0789435 + heat_capacity: 99.2083557 + +- temperature: 1192.0000000 + free_energy: -171.5368540 + entropy: 244.2455419 + heat_capacity: 99.2102427 + +- temperature: 1194.0000000 + free_energy: -172.0255114 + entropy: 244.4118641 + heat_capacity: 99.2121202 + +- temperature: 1196.0000000 + free_energy: -172.5145013 + entropy: 244.5779111 + heat_capacity: 99.2139884 + +- temperature: 1198.0000000 + free_energy: -173.0038229 + entropy: 244.7436837 + heat_capacity: 99.2158473 + +- temperature: 1200.0000000 + free_energy: -173.4934758 + entropy: 244.9091830 + heat_capacity: 99.2176969 + +- temperature: 1202.0000000 + free_energy: -173.9834594 + entropy: 245.0744097 + heat_capacity: 99.2195374 + +- temperature: 1204.0000000 + free_energy: -174.4737733 + entropy: 245.2393648 + heat_capacity: 99.2213687 + +- temperature: 1206.0000000 + free_energy: -174.9644167 + entropy: 245.4040491 + heat_capacity: 99.2231911 + +- temperature: 1208.0000000 + free_energy: -175.4553893 + entropy: 245.5684635 + heat_capacity: 99.2250044 + +- temperature: 1210.0000000 + free_energy: -175.9466904 + entropy: 245.7326090 + heat_capacity: 99.2268088 + +- temperature: 1212.0000000 + free_energy: -176.4383195 + entropy: 245.8964863 + heat_capacity: 99.2286043 + +- temperature: 1214.0000000 + free_energy: -176.9302762 + entropy: 246.0600964 + heat_capacity: 99.2303910 + +- temperature: 1216.0000000 + free_energy: -177.4225598 + entropy: 246.2234401 + heat_capacity: 99.2321689 + +- temperature: 1218.0000000 + free_energy: -177.9151698 + entropy: 246.3865183 + heat_capacity: 99.2339382 + +- temperature: 1220.0000000 + free_energy: -178.4081056 + entropy: 246.5493318 + heat_capacity: 99.2356988 + +- temperature: 1222.0000000 + free_energy: -178.9013669 + entropy: 246.7118816 + heat_capacity: 99.2374508 + +- temperature: 1224.0000000 + free_energy: -179.3949530 + entropy: 246.8741683 + heat_capacity: 99.2391942 + +- temperature: 1226.0000000 + free_energy: -179.8888634 + entropy: 247.0361929 + heat_capacity: 99.2409292 + +- temperature: 1228.0000000 + free_energy: -180.3830976 + entropy: 247.1979563 + heat_capacity: 99.2426558 + +- temperature: 1230.0000000 + free_energy: -180.8776551 + entropy: 247.3594592 + heat_capacity: 99.2443740 + +- temperature: 1232.0000000 + free_energy: -181.3725353 + entropy: 247.5207025 + heat_capacity: 99.2460839 + +- temperature: 1234.0000000 + free_energy: -181.8677377 + entropy: 247.6816870 + heat_capacity: 99.2477856 + +- temperature: 1236.0000000 + free_energy: -182.3632618 + entropy: 247.8424136 + heat_capacity: 99.2494790 + +- temperature: 1238.0000000 + free_energy: -182.8591072 + entropy: 248.0028830 + heat_capacity: 99.2511642 + +- temperature: 1240.0000000 + free_energy: -183.3552732 + entropy: 248.1630961 + heat_capacity: 99.2528414 + +- temperature: 1242.0000000 + free_energy: -183.8517594 + entropy: 248.3230537 + heat_capacity: 99.2545105 + +- temperature: 1244.0000000 + free_energy: -184.3485652 + entropy: 248.4827567 + heat_capacity: 99.2561716 + +- temperature: 1246.0000000 + free_energy: -184.8456902 + entropy: 248.6422057 + heat_capacity: 99.2578248 + +- temperature: 1248.0000000 + free_energy: -185.3431339 + entropy: 248.8014016 + heat_capacity: 99.2594701 + +- temperature: 1250.0000000 + free_energy: -185.8408957 + entropy: 248.9603453 + heat_capacity: 99.2611075 + +- temperature: 1252.0000000 + free_energy: -186.3389751 + entropy: 249.1190374 + heat_capacity: 99.2627371 + +- temperature: 1254.0000000 + free_energy: -186.8373717 + entropy: 249.2774789 + heat_capacity: 99.2643590 + +- temperature: 1256.0000000 + free_energy: -187.3360849 + entropy: 249.4356704 + heat_capacity: 99.2659732 + +- temperature: 1258.0000000 + free_energy: -187.8351142 + entropy: 249.5936128 + heat_capacity: 99.2675797 + +- temperature: 1260.0000000 + free_energy: -188.3344591 + entropy: 249.7513069 + heat_capacity: 99.2691786 + +- temperature: 1262.0000000 + free_energy: -188.8341192 + entropy: 249.9087533 + heat_capacity: 99.2707700 + +- temperature: 1264.0000000 + free_energy: -189.3340940 + entropy: 250.0659530 + heat_capacity: 99.2723538 + +- temperature: 1266.0000000 + free_energy: -189.8343829 + entropy: 250.2229066 + heat_capacity: 99.2739302 + +- temperature: 1268.0000000 + free_energy: -190.3349855 + entropy: 250.3796149 + heat_capacity: 99.2754992 + +- temperature: 1270.0000000 + free_energy: -190.8359012 + entropy: 250.5360788 + heat_capacity: 99.2770608 + +- temperature: 1272.0000000 + free_energy: -191.3371296 + entropy: 250.6922988 + heat_capacity: 99.2786151 + +- temperature: 1274.0000000 + free_energy: -191.8386702 + entropy: 250.8482759 + heat_capacity: 99.2801621 + +- temperature: 1276.0000000 + free_energy: -192.3405226 + entropy: 251.0040108 + heat_capacity: 99.2817019 + +- temperature: 1278.0000000 + free_energy: -192.8426861 + entropy: 251.1595041 + heat_capacity: 99.2832345 + +- temperature: 1280.0000000 + free_energy: -193.3451604 + entropy: 251.3147566 + heat_capacity: 99.2847600 + +- temperature: 1282.0000000 + free_energy: -193.8479450 + entropy: 251.4697692 + heat_capacity: 99.2862784 + +- temperature: 1284.0000000 + free_energy: -194.3510393 + entropy: 251.6245425 + heat_capacity: 99.2877897 + +- temperature: 1286.0000000 + free_energy: -194.8544430 + entropy: 251.7790772 + heat_capacity: 99.2892940 + +- temperature: 1288.0000000 + free_energy: -195.3581555 + entropy: 251.9333741 + heat_capacity: 99.2907913 + +- temperature: 1290.0000000 + free_energy: -195.8621763 + entropy: 252.0874339 + heat_capacity: 99.2922817 + +- temperature: 1292.0000000 + free_energy: -196.3665051 + entropy: 252.2412574 + heat_capacity: 99.2937652 + +- temperature: 1294.0000000 + free_energy: -196.8711412 + entropy: 252.3948452 + heat_capacity: 99.2952419 + +- temperature: 1296.0000000 + free_energy: -197.3760843 + entropy: 252.5481981 + heat_capacity: 99.2967118 + +- temperature: 1298.0000000 + free_energy: -197.8813338 + entropy: 252.7013168 + heat_capacity: 99.2981750 + +- temperature: 1300.0000000 + free_energy: -198.3868894 + entropy: 252.8542020 + heat_capacity: 99.2996314 + +- temperature: 1302.0000000 + free_energy: -198.8927505 + entropy: 253.0068543 + heat_capacity: 99.3010811 + +- temperature: 1304.0000000 + free_energy: -199.3989167 + entropy: 253.1592746 + heat_capacity: 99.3025243 + +- temperature: 1306.0000000 + free_energy: -199.9053874 + entropy: 253.3114635 + heat_capacity: 99.3039608 + +- temperature: 1308.0000000 + free_energy: -200.4121624 + entropy: 253.4634218 + heat_capacity: 99.3053908 + +- temperature: 1310.0000000 + free_energy: -200.9192410 + entropy: 253.6151500 + heat_capacity: 99.3068142 + +- temperature: 1312.0000000 + free_energy: -201.4266228 + entropy: 253.7666489 + heat_capacity: 99.3082312 + +- temperature: 1314.0000000 + free_energy: -201.9343074 + entropy: 253.9179192 + heat_capacity: 99.3096418 + +- temperature: 1316.0000000 + free_energy: -202.4422943 + entropy: 254.0689616 + heat_capacity: 99.3110459 + +- temperature: 1318.0000000 + free_energy: -202.9505831 + entropy: 254.2197767 + heat_capacity: 99.3124437 + +- temperature: 1320.0000000 + free_energy: -203.4591733 + entropy: 254.3703653 + heat_capacity: 99.3138352 + +- temperature: 1322.0000000 + free_energy: -203.9680644 + entropy: 254.5207280 + heat_capacity: 99.3152204 + +- temperature: 1324.0000000 + free_energy: -204.4772560 + entropy: 254.6708654 + heat_capacity: 99.3165994 + +- temperature: 1326.0000000 + free_energy: -204.9867477 + entropy: 254.8207783 + heat_capacity: 99.3179722 + +- temperature: 1328.0000000 + free_energy: -205.4965390 + entropy: 254.9704674 + heat_capacity: 99.3193388 + +- temperature: 1330.0000000 + free_energy: -206.0066294 + entropy: 255.1199332 + heat_capacity: 99.3206992 + +- temperature: 1332.0000000 + free_energy: -206.5170186 + entropy: 255.2691765 + heat_capacity: 99.3220536 + +- temperature: 1334.0000000 + free_energy: -207.0277060 + entropy: 255.4181978 + heat_capacity: 99.3234019 + +- temperature: 1336.0000000 + free_energy: -207.5386912 + entropy: 255.5669980 + heat_capacity: 99.3247442 + +- temperature: 1338.0000000 + free_energy: -208.0499738 + entropy: 255.7155775 + heat_capacity: 99.3260805 + +- temperature: 1340.0000000 + free_energy: -208.5615534 + entropy: 255.8639371 + heat_capacity: 99.3274109 + +- temperature: 1342.0000000 + free_energy: -209.0734294 + entropy: 256.0120775 + heat_capacity: 99.3287353 + +- temperature: 1344.0000000 + free_energy: -209.5856016 + entropy: 256.1599992 + heat_capacity: 99.3300538 + +- temperature: 1346.0000000 + free_energy: -210.0980693 + entropy: 256.3077029 + heat_capacity: 99.3313666 + +- temperature: 1348.0000000 + free_energy: -210.6108322 + entropy: 256.4551892 + heat_capacity: 99.3326735 + +- temperature: 1350.0000000 + free_energy: -211.1238899 + entropy: 256.6024588 + heat_capacity: 99.3339746 + +- temperature: 1352.0000000 + free_energy: -211.6372419 + entropy: 256.7495123 + heat_capacity: 99.3352700 + +- temperature: 1354.0000000 + free_energy: -212.1508878 + entropy: 256.8963503 + heat_capacity: 99.3365596 + +- temperature: 1356.0000000 + free_energy: -212.6648272 + entropy: 257.0429735 + heat_capacity: 99.3378436 + +- temperature: 1358.0000000 + free_energy: -213.1790596 + entropy: 257.1893825 + heat_capacity: 99.3391220 + +- temperature: 1360.0000000 + free_energy: -213.6935846 + entropy: 257.3355779 + heat_capacity: 99.3403947 + +- temperature: 1362.0000000 + free_energy: -214.2084017 + entropy: 257.4815603 + heat_capacity: 99.3416619 + +- temperature: 1364.0000000 + free_energy: -214.7235107 + entropy: 257.6273304 + heat_capacity: 99.3429235 + +- temperature: 1366.0000000 + free_energy: -215.2389109 + entropy: 257.7728888 + heat_capacity: 99.3441796 + +- temperature: 1368.0000000 + free_energy: -215.7546021 + entropy: 257.9182360 + heat_capacity: 99.3454302 + +- temperature: 1370.0000000 + free_energy: -216.2705837 + entropy: 258.0633727 + heat_capacity: 99.3466754 + +- temperature: 1372.0000000 + free_energy: -216.7868554 + entropy: 258.2082995 + heat_capacity: 99.3479152 + +- temperature: 1374.0000000 + free_energy: -217.3034168 + entropy: 258.3530170 + heat_capacity: 99.3491496 + +- temperature: 1376.0000000 + free_energy: -217.8202674 + entropy: 258.4975257 + heat_capacity: 99.3503786 + +- temperature: 1378.0000000 + free_energy: -218.3374067 + entropy: 258.6418264 + heat_capacity: 99.3516023 + +- temperature: 1380.0000000 + free_energy: -218.8548345 + entropy: 258.7859195 + heat_capacity: 99.3528207 + +- temperature: 1382.0000000 + free_energy: -219.3725503 + entropy: 258.9298058 + heat_capacity: 99.3540338 + +- temperature: 1384.0000000 + free_energy: -219.8905536 + entropy: 259.0734857 + heat_capacity: 99.3552417 + +- temperature: 1386.0000000 + free_energy: -220.4088441 + entropy: 259.2169599 + heat_capacity: 99.3564445 + +- temperature: 1388.0000000 + free_energy: -220.9274213 + entropy: 259.3602289 + heat_capacity: 99.3576420 + +- temperature: 1390.0000000 + free_energy: -221.4462849 + entropy: 259.5032933 + heat_capacity: 99.3588344 + +- temperature: 1392.0000000 + free_energy: -221.9654344 + entropy: 259.6461538 + heat_capacity: 99.3600217 + +- temperature: 1394.0000000 + free_energy: -222.4848693 + entropy: 259.7888108 + heat_capacity: 99.3612039 + +- temperature: 1396.0000000 + free_energy: -223.0045895 + entropy: 259.9312650 + heat_capacity: 99.3623810 + +- temperature: 1398.0000000 + free_energy: -223.5245943 + entropy: 260.0735170 + heat_capacity: 99.3635531 + +- temperature: 1400.0000000 + free_energy: -224.0448834 + entropy: 260.2155672 + heat_capacity: 99.3647202 + +- temperature: 1402.0000000 + free_energy: -224.5654564 + entropy: 260.3574164 + heat_capacity: 99.3658824 + +- temperature: 1404.0000000 + free_energy: -225.0863129 + entropy: 260.4990649 + heat_capacity: 99.3670396 + +- temperature: 1406.0000000 + free_energy: -225.6074525 + entropy: 260.6405135 + heat_capacity: 99.3681919 + +- temperature: 1408.0000000 + free_energy: -226.1288748 + entropy: 260.7817627 + heat_capacity: 99.3693393 + +- temperature: 1410.0000000 + free_energy: -226.6505795 + entropy: 260.9228130 + heat_capacity: 99.3704818 + +- temperature: 1412.0000000 + free_energy: -227.1725660 + entropy: 261.0636649 + heat_capacity: 99.3716196 + +- temperature: 1414.0000000 + free_energy: -227.6948340 + entropy: 261.2043192 + heat_capacity: 99.3727525 + +- temperature: 1416.0000000 + free_energy: -228.2173831 + entropy: 261.3447762 + heat_capacity: 99.3738806 + +- temperature: 1418.0000000 + free_energy: -228.7402130 + entropy: 261.4850365 + heat_capacity: 99.3750040 + +- temperature: 1420.0000000 + free_energy: -229.2633231 + entropy: 261.6251008 + heat_capacity: 99.3761227 + +- temperature: 1422.0000000 + free_energy: -229.7867132 + entropy: 261.7649694 + heat_capacity: 99.3772366 + +- temperature: 1424.0000000 + free_energy: -230.3103829 + entropy: 261.9046431 + heat_capacity: 99.3783459 + +- temperature: 1426.0000000 + free_energy: -230.8343317 + entropy: 262.0441223 + heat_capacity: 99.3794506 + +- temperature: 1428.0000000 + free_energy: -231.3585592 + entropy: 262.1834075 + heat_capacity: 99.3805506 + +- temperature: 1430.0000000 + free_energy: -231.8830652 + entropy: 262.3224993 + heat_capacity: 99.3816461 + +- temperature: 1432.0000000 + free_energy: -232.4078491 + entropy: 262.4613983 + heat_capacity: 99.3827369 + +- temperature: 1434.0000000 + free_energy: -232.9329106 + entropy: 262.6001049 + heat_capacity: 99.3838233 + +- temperature: 1436.0000000 + free_energy: -233.4582494 + entropy: 262.7386197 + heat_capacity: 99.3849051 + +- temperature: 1438.0000000 + free_energy: -233.9838650 + entropy: 262.8769433 + heat_capacity: 99.3859824 + +- temperature: 1440.0000000 + free_energy: -234.5097570 + entropy: 263.0150761 + heat_capacity: 99.3870552 + +- temperature: 1442.0000000 + free_energy: -235.0359252 + entropy: 263.1530186 + heat_capacity: 99.3881237 + +- temperature: 1444.0000000 + free_energy: -235.5623690 + entropy: 263.2907714 + heat_capacity: 99.3891876 + +- temperature: 1446.0000000 + free_energy: -236.0890881 + entropy: 263.4283351 + heat_capacity: 99.3902472 + +- temperature: 1448.0000000 + free_energy: -236.6160822 + entropy: 263.5657101 + heat_capacity: 99.3913025 + +- temperature: 1450.0000000 + free_energy: -237.1433508 + entropy: 263.7028969 + heat_capacity: 99.3923534 + +- temperature: 1452.0000000 + free_energy: -237.6708937 + entropy: 263.8398960 + heat_capacity: 99.3933999 + +- temperature: 1454.0000000 + free_energy: -238.1987103 + entropy: 263.9767081 + heat_capacity: 99.3944422 + +- temperature: 1456.0000000 + free_energy: -238.7268004 + entropy: 264.1133335 + heat_capacity: 99.3954802 + +- temperature: 1458.0000000 + free_energy: -239.2551635 + entropy: 264.2497727 + heat_capacity: 99.3965139 + +- temperature: 1460.0000000 + free_energy: -239.7837993 + entropy: 264.3860264 + heat_capacity: 99.3975434 + +- temperature: 1462.0000000 + free_energy: -240.3127075 + entropy: 264.5220949 + heat_capacity: 99.3985687 + +- temperature: 1464.0000000 + free_energy: -240.8418876 + entropy: 264.6579789 + heat_capacity: 99.3995898 + +- temperature: 1466.0000000 + free_energy: -241.3713393 + entropy: 264.7936787 + heat_capacity: 99.4006068 + +- temperature: 1468.0000000 + free_energy: -241.9010622 + entropy: 264.9291949 + heat_capacity: 99.4016196 + +- temperature: 1470.0000000 + free_energy: -242.4310559 + entropy: 265.0645279 + heat_capacity: 99.4026283 + +- temperature: 1472.0000000 + free_energy: -242.9613202 + entropy: 265.1996784 + heat_capacity: 99.4036329 + +- temperature: 1474.0000000 + free_energy: -243.4918545 + entropy: 265.3346467 + heat_capacity: 99.4046335 + +- temperature: 1476.0000000 + free_energy: -244.0226586 + entropy: 265.4694333 + heat_capacity: 99.4056300 + +- temperature: 1478.0000000 + free_energy: -244.5537321 + entropy: 265.6040388 + heat_capacity: 99.4066225 + +- temperature: 1480.0000000 + free_energy: -245.0850747 + entropy: 265.7384636 + heat_capacity: 99.4076109 + +- temperature: 1482.0000000 + free_energy: -245.6166859 + entropy: 265.8727082 + heat_capacity: 99.4085954 + +- temperature: 1484.0000000 + free_energy: -246.1485654 + entropy: 266.0067730 + heat_capacity: 99.4095759 + +- temperature: 1486.0000000 + free_energy: -246.6807129 + entropy: 266.1406587 + heat_capacity: 99.4105525 + +- temperature: 1488.0000000 + free_energy: -247.2131279 + entropy: 266.2743655 + heat_capacity: 99.4115251 + +- temperature: 1490.0000000 + free_energy: -247.7458102 + entropy: 266.4078941 + heat_capacity: 99.4124939 + +- temperature: 1492.0000000 + free_energy: -248.2787594 + entropy: 266.5412449 + heat_capacity: 99.4134588 + +- temperature: 1494.0000000 + free_energy: -248.8119751 + entropy: 266.6744183 + heat_capacity: 99.4144198 + +- temperature: 1496.0000000 + free_energy: -249.3454569 + entropy: 266.8074148 + heat_capacity: 99.4153770 + +- temperature: 1498.0000000 + free_energy: -249.8792046 + entropy: 266.9402350 + heat_capacity: 99.4163304 + +- temperature: 1500.0000000 + free_energy: -250.4132177 + entropy: 267.0728791 + heat_capacity: 99.4172799 + +- temperature: 1502.0000000 + free_energy: -250.9474960 + entropy: 267.2053479 + heat_capacity: 99.4182257 + +- temperature: 1504.0000000 + free_energy: -251.4820390 + entropy: 267.3376416 + heat_capacity: 99.4191678 + +- temperature: 1506.0000000 + free_energy: -252.0168464 + entropy: 267.4697607 + heat_capacity: 99.4201061 + +- temperature: 1508.0000000 + free_energy: -252.5519179 + entropy: 267.6017057 + heat_capacity: 99.4210407 + +- temperature: 1510.0000000 + free_energy: -253.0872532 + entropy: 267.7334771 + heat_capacity: 99.4219715 + +- temperature: 1512.0000000 + free_energy: -253.6228517 + entropy: 267.8650753 + heat_capacity: 99.4228987 + +- temperature: 1514.0000000 + free_energy: -254.1587133 + entropy: 267.9965008 + heat_capacity: 99.4238223 + +- temperature: 1516.0000000 + free_energy: -254.6948376 + entropy: 268.1277540 + heat_capacity: 99.4247422 + +- temperature: 1518.0000000 + free_energy: -255.2312242 + entropy: 268.2588354 + heat_capacity: 99.4256585 + +- temperature: 1520.0000000 + free_energy: -255.7678729 + entropy: 268.3897454 + heat_capacity: 99.4265712 + +- temperature: 1522.0000000 + free_energy: -256.3047831 + entropy: 268.5204844 + heat_capacity: 99.4274803 + +- temperature: 1524.0000000 + free_energy: -256.8419547 + entropy: 268.6510529 + heat_capacity: 99.4283858 + +- temperature: 1526.0000000 + free_energy: -257.3793872 + entropy: 268.7814514 + heat_capacity: 99.4292878 + +- temperature: 1528.0000000 + free_energy: -257.9170804 + entropy: 268.9116803 + heat_capacity: 99.4301863 + +- temperature: 1530.0000000 + free_energy: -258.4550338 + entropy: 269.0417400 + heat_capacity: 99.4310813 + +- temperature: 1532.0000000 + free_energy: -258.9932472 + entropy: 269.1716310 + heat_capacity: 99.4319728 + +- temperature: 1534.0000000 + free_energy: -259.5317202 + entropy: 269.3013537 + heat_capacity: 99.4328608 + +- temperature: 1536.0000000 + free_energy: -260.0704525 + entropy: 269.4309085 + heat_capacity: 99.4337453 + +- temperature: 1538.0000000 + free_energy: -260.6094438 + entropy: 269.5602959 + heat_capacity: 99.4346264 + +- temperature: 1540.0000000 + free_energy: -261.1486936 + entropy: 269.6895163 + heat_capacity: 99.4355041 + +- temperature: 1542.0000000 + free_energy: -261.6882017 + entropy: 269.8185701 + heat_capacity: 99.4363784 + +- temperature: 1544.0000000 + free_energy: -262.2279678 + entropy: 269.9474577 + heat_capacity: 99.4372493 + +- temperature: 1546.0000000 + free_energy: -262.7679914 + entropy: 270.0761797 + heat_capacity: 99.4381169 + +- temperature: 1548.0000000 + free_energy: -263.3082724 + entropy: 270.2047363 + heat_capacity: 99.4389811 + +- temperature: 1550.0000000 + free_energy: -263.8488103 + entropy: 270.3331281 + heat_capacity: 99.4398419 + +- temperature: 1552.0000000 + free_energy: -264.3896048 + entropy: 270.4613554 + heat_capacity: 99.4406995 + +- temperature: 1554.0000000 + free_energy: -264.9306556 + entropy: 270.5894187 + heat_capacity: 99.4415537 + +- temperature: 1556.0000000 + free_energy: -265.4719623 + entropy: 270.7173183 + heat_capacity: 99.4424047 + +- temperature: 1558.0000000 + free_energy: -266.0135247 + entropy: 270.8450548 + heat_capacity: 99.4432524 + +- temperature: 1560.0000000 + free_energy: -266.5553424 + entropy: 270.9726285 + heat_capacity: 99.4440969 + +- temperature: 1562.0000000 + free_energy: -267.0974151 + entropy: 271.1000398 + heat_capacity: 99.4449381 + +- temperature: 1564.0000000 + free_energy: -267.6397425 + entropy: 271.2272892 + heat_capacity: 99.4457761 + +- temperature: 1566.0000000 + free_energy: -268.1823242 + entropy: 271.3543770 + heat_capacity: 99.4466109 + +- temperature: 1568.0000000 + free_energy: -268.7251599 + entropy: 271.4813036 + heat_capacity: 99.4474426 + +- temperature: 1570.0000000 + free_energy: -269.2682493 + entropy: 271.6080696 + heat_capacity: 99.4482711 + +- temperature: 1572.0000000 + free_energy: -269.8115921 + entropy: 271.7346752 + heat_capacity: 99.4490964 + +- temperature: 1574.0000000 + free_energy: -270.3551879 + entropy: 271.8611208 + heat_capacity: 99.4499186 + +- temperature: 1576.0000000 + free_energy: -270.8990364 + entropy: 271.9874070 + heat_capacity: 99.4507376 + +- temperature: 1578.0000000 + free_energy: -271.4431374 + entropy: 272.1135340 + heat_capacity: 99.4515536 + +- temperature: 1580.0000000 + free_energy: -271.9874905 + entropy: 272.2395023 + heat_capacity: 99.4523665 + +- temperature: 1582.0000000 + free_energy: -272.5320953 + entropy: 272.3653123 + heat_capacity: 99.4531763 + +- temperature: 1584.0000000 + free_energy: -273.0769516 + entropy: 272.4909643 + heat_capacity: 99.4539831 + +- temperature: 1586.0000000 + free_energy: -273.6220591 + entropy: 272.6164588 + heat_capacity: 99.4547868 + +- temperature: 1588.0000000 + free_energy: -274.1674174 + entropy: 272.7417962 + heat_capacity: 99.4555875 + +- temperature: 1590.0000000 + free_energy: -274.7130262 + entropy: 272.8669768 + heat_capacity: 99.4563852 + +- temperature: 1592.0000000 + free_energy: -275.2588852 + entropy: 272.9920011 + heat_capacity: 99.4571799 + +- temperature: 1594.0000000 + free_energy: -275.8049941 + entropy: 273.1168694 + heat_capacity: 99.4579716 + +- temperature: 1596.0000000 + free_energy: -276.3513525 + entropy: 273.2415821 + heat_capacity: 99.4587603 + +- temperature: 1598.0000000 + free_energy: -276.8979603 + entropy: 273.3661396 + heat_capacity: 99.4595461 + +- temperature: 1600.0000000 + free_energy: -277.4448170 + entropy: 273.4905422 + heat_capacity: 99.4603290 + +- temperature: 1602.0000000 + free_energy: -277.9919223 + entropy: 273.6147905 + heat_capacity: 99.4611089 + +- temperature: 1604.0000000 + free_energy: -278.5392760 + entropy: 273.7388847 + heat_capacity: 99.4618860 + +- temperature: 1606.0000000 + free_energy: -279.0868778 + entropy: 273.8628253 + heat_capacity: 99.4626601 + +- temperature: 1608.0000000 + free_energy: -279.6347272 + entropy: 273.9866125 + heat_capacity: 99.4634314 + +- temperature: 1610.0000000 + free_energy: -280.1828241 + entropy: 274.1102469 + heat_capacity: 99.4641998 + +- temperature: 1612.0000000 + free_energy: -280.7311681 + entropy: 274.2337287 + heat_capacity: 99.4649653 + +- temperature: 1614.0000000 + free_energy: -281.2797589 + entropy: 274.3570583 + heat_capacity: 99.4657281 + +- temperature: 1616.0000000 + free_energy: -281.8285963 + entropy: 274.4802362 + heat_capacity: 99.4664880 + +- temperature: 1618.0000000 + free_energy: -282.3776798 + entropy: 274.6032626 + heat_capacity: 99.4672451 + +- temperature: 1620.0000000 + free_energy: -282.9270092 + entropy: 274.7261380 + heat_capacity: 99.4679994 + +- temperature: 1622.0000000 + free_energy: -283.4765842 + entropy: 274.8488627 + heat_capacity: 99.4687509 + +- temperature: 1624.0000000 + free_energy: -284.0264046 + entropy: 274.9714371 + heat_capacity: 99.4694996 + +- temperature: 1626.0000000 + free_energy: -284.5764699 + entropy: 275.0938616 + heat_capacity: 99.4702456 + +- temperature: 1628.0000000 + free_energy: -285.1267799 + entropy: 275.2161365 + heat_capacity: 99.4709889 + +- temperature: 1630.0000000 + free_energy: -285.6773343 + entropy: 275.3382622 + heat_capacity: 99.4717294 + +- temperature: 1632.0000000 + free_energy: -286.2281329 + entropy: 275.4602390 + heat_capacity: 99.4724673 + +- temperature: 1634.0000000 + free_energy: -286.7791752 + entropy: 275.5820674 + heat_capacity: 99.4732024 + +- temperature: 1636.0000000 + free_energy: -287.3304610 + entropy: 275.7037476 + heat_capacity: 99.4739348 + +- temperature: 1638.0000000 + free_energy: -287.8819901 + entropy: 275.8252801 + heat_capacity: 99.4746646 + +- temperature: 1640.0000000 + free_energy: -288.4337620 + entropy: 275.9466651 + heat_capacity: 99.4753917 + +- temperature: 1642.0000000 + free_energy: -288.9857766 + entropy: 276.0679031 + heat_capacity: 99.4761162 + +- temperature: 1644.0000000 + free_energy: -289.5380336 + entropy: 276.1889944 + heat_capacity: 99.4768380 + +- temperature: 1646.0000000 + free_energy: -290.0905325 + entropy: 276.3099393 + heat_capacity: 99.4775572 + +- temperature: 1648.0000000 + free_energy: -290.6432732 + entropy: 276.4307383 + heat_capacity: 99.4782738 + +- temperature: 1650.0000000 + free_energy: -291.1962554 + entropy: 276.5513916 + heat_capacity: 99.4789878 + +- temperature: 1652.0000000 + free_energy: -291.7494787 + entropy: 276.6718996 + heat_capacity: 99.4796992 + +- temperature: 1654.0000000 + free_energy: -292.3029429 + entropy: 276.7922626 + heat_capacity: 99.4804081 + +- temperature: 1656.0000000 + free_energy: -292.8566476 + entropy: 276.9124811 + heat_capacity: 99.4811143 + +- temperature: 1658.0000000 + free_energy: -293.4105927 + entropy: 277.0325553 + heat_capacity: 99.4818181 + +- temperature: 1660.0000000 + free_energy: -293.9647778 + entropy: 277.1524856 + heat_capacity: 99.4825193 + +- temperature: 1662.0000000 + free_energy: -294.5192026 + entropy: 277.2722723 + heat_capacity: 99.4832180 + +- temperature: 1664.0000000 + free_energy: -295.0738668 + entropy: 277.3919158 + heat_capacity: 99.4839141 + +- temperature: 1666.0000000 + free_energy: -295.6287701 + entropy: 277.5114164 + heat_capacity: 99.4846078 + +- temperature: 1668.0000000 + free_energy: -296.1839123 + entropy: 277.6307745 + heat_capacity: 99.4852990 + +- temperature: 1670.0000000 + free_energy: -296.7392931 + entropy: 277.7499904 + heat_capacity: 99.4859877 + +- temperature: 1672.0000000 + free_energy: -297.2949122 + entropy: 277.8690644 + heat_capacity: 99.4866740 + +- temperature: 1674.0000000 + free_energy: -297.8507693 + entropy: 277.9879969 + heat_capacity: 99.4873578 + +- temperature: 1676.0000000 + free_energy: -298.4068641 + entropy: 278.1067882 + heat_capacity: 99.4880391 + +- temperature: 1678.0000000 + free_energy: -298.9631963 + entropy: 278.2254387 + heat_capacity: 99.4887181 + +- temperature: 1680.0000000 + free_energy: -299.5197658 + entropy: 278.3439486 + heat_capacity: 99.4893946 + +- temperature: 1682.0000000 + free_energy: -300.0765720 + entropy: 278.4623183 + heat_capacity: 99.4900687 + +- temperature: 1684.0000000 + free_energy: -300.6336149 + entropy: 278.5805481 + heat_capacity: 99.4907404 + +- temperature: 1686.0000000 + free_energy: -301.1908941 + entropy: 278.6986384 + heat_capacity: 99.4914098 + +- temperature: 1688.0000000 + free_energy: -301.7484094 + entropy: 278.8165895 + heat_capacity: 99.4920768 + +- temperature: 1690.0000000 + free_energy: -302.3061604 + entropy: 278.9344018 + heat_capacity: 99.4927414 + +- temperature: 1692.0000000 + free_energy: -302.8641469 + entropy: 279.0520754 + heat_capacity: 99.4934036 + +- temperature: 1694.0000000 + free_energy: -303.4223686 + entropy: 279.1696109 + heat_capacity: 99.4940635 + +- temperature: 1696.0000000 + free_energy: -303.9808253 + entropy: 279.2870084 + heat_capacity: 99.4947211 + +- temperature: 1698.0000000 + free_energy: -304.5395166 + entropy: 279.4042683 + heat_capacity: 99.4953764 + +- temperature: 1700.0000000 + free_energy: -305.0984422 + entropy: 279.5213910 + heat_capacity: 99.4960294 + +- temperature: 1702.0000000 + free_energy: -305.6576020 + entropy: 279.6383767 + heat_capacity: 99.4966801 + +- temperature: 1704.0000000 + free_energy: -306.2169957 + entropy: 279.7552258 + heat_capacity: 99.4973285 + +- temperature: 1706.0000000 + free_energy: -306.7766229 + entropy: 279.8719386 + heat_capacity: 99.4979746 + +- temperature: 1708.0000000 + free_energy: -307.3364833 + entropy: 279.9885155 + heat_capacity: 99.4986185 + +- temperature: 1710.0000000 + free_energy: -307.8965768 + entropy: 280.1049566 + heat_capacity: 99.4992601 + +- temperature: 1712.0000000 + free_energy: -308.4569031 + entropy: 280.2212624 + heat_capacity: 99.4998995 + +- temperature: 1714.0000000 + free_energy: -309.0174618 + entropy: 280.3374331 + heat_capacity: 99.5005366 + +- temperature: 1716.0000000 + free_energy: -309.5782527 + entropy: 280.4534691 + heat_capacity: 99.5011715 + +- temperature: 1718.0000000 + free_energy: -310.1392756 + entropy: 280.5693707 + heat_capacity: 99.5018043 + +- temperature: 1720.0000000 + free_energy: -310.7005301 + entropy: 280.6851381 + heat_capacity: 99.5024348 + +- temperature: 1722.0000000 + free_energy: -311.2620160 + entropy: 280.8007718 + heat_capacity: 99.5030631 + +- temperature: 1724.0000000 + free_energy: -311.8237331 + entropy: 280.9162719 + heat_capacity: 99.5036892 + +- temperature: 1726.0000000 + free_energy: -312.3856810 + entropy: 281.0316389 + heat_capacity: 99.5043132 + +- temperature: 1728.0000000 + free_energy: -312.9478596 + entropy: 281.1468730 + heat_capacity: 99.5049350 + +- temperature: 1730.0000000 + free_energy: -313.5102684 + entropy: 281.2619745 + heat_capacity: 99.5055547 + +- temperature: 1732.0000000 + free_energy: -314.0729074 + entropy: 281.3769437 + heat_capacity: 99.5061722 + +- temperature: 1734.0000000 + free_energy: -314.6357761 + entropy: 281.4917810 + heat_capacity: 99.5067876 + +- temperature: 1736.0000000 + free_energy: -315.1988744 + entropy: 281.6064866 + heat_capacity: 99.5074009 + +- temperature: 1738.0000000 + free_energy: -315.7622020 + entropy: 281.7210608 + heat_capacity: 99.5080121 + +- temperature: 1740.0000000 + free_energy: -316.3257586 + entropy: 281.8355040 + heat_capacity: 99.5086212 + +- temperature: 1742.0000000 + free_energy: -316.8895439 + entropy: 281.9498164 + heat_capacity: 99.5092281 + +- temperature: 1744.0000000 + free_energy: -317.4535577 + entropy: 282.0639983 + heat_capacity: 99.5098330 + +- temperature: 1746.0000000 + free_energy: -318.0177998 + entropy: 282.1780500 + heat_capacity: 99.5104359 + +- temperature: 1748.0000000 + free_energy: -318.5822699 + entropy: 282.2919719 + heat_capacity: 99.5110366 + +- temperature: 1750.0000000 + free_energy: -319.1469676 + entropy: 282.4057642 + heat_capacity: 99.5116353 + +- temperature: 1752.0000000 + free_energy: -319.7118928 + entropy: 282.5194272 + heat_capacity: 99.5122320 + +- temperature: 1754.0000000 + free_energy: -320.2770452 + entropy: 282.6329612 + heat_capacity: 99.5128266 + +- temperature: 1756.0000000 + free_energy: -320.8424246 + entropy: 282.7463664 + heat_capacity: 99.5134193 + +- temperature: 1758.0000000 + free_energy: -321.4080306 + entropy: 282.8596433 + heat_capacity: 99.5140098 + +- temperature: 1760.0000000 + free_energy: -321.9738631 + entropy: 282.9727920 + heat_capacity: 99.5145984 + +- temperature: 1762.0000000 + free_energy: -322.5399217 + entropy: 283.0858129 + heat_capacity: 99.5151850 + +- temperature: 1764.0000000 + free_energy: -323.1062062 + entropy: 283.1987063 + heat_capacity: 99.5157696 + +- temperature: 1766.0000000 + free_energy: -323.6727164 + entropy: 283.3114724 + heat_capacity: 99.5163522 + +- temperature: 1768.0000000 + free_energy: -324.2394520 + entropy: 283.4241115 + heat_capacity: 99.5169329 + +- temperature: 1770.0000000 + free_energy: -324.8064128 + entropy: 283.5366239 + heat_capacity: 99.5175116 + +- temperature: 1772.0000000 + free_energy: -325.3735985 + entropy: 283.6490099 + heat_capacity: 99.5180883 + +- temperature: 1774.0000000 + free_energy: -325.9410088 + entropy: 283.7612698 + heat_capacity: 99.5186631 + +- temperature: 1776.0000000 + free_energy: -326.5086435 + entropy: 283.8734038 + heat_capacity: 99.5192360 + +- temperature: 1778.0000000 + free_energy: -327.0765023 + entropy: 283.9854123 + heat_capacity: 99.5198069 + +- temperature: 1780.0000000 + free_energy: -327.6445850 + entropy: 284.0972955 + heat_capacity: 99.5203759 + +- temperature: 1782.0000000 + free_energy: -328.2128914 + entropy: 284.2090537 + heat_capacity: 99.5209430 + +- temperature: 1784.0000000 + free_energy: -328.7814212 + entropy: 284.3206872 + heat_capacity: 99.5215082 + +- temperature: 1786.0000000 + free_energy: -329.3501741 + entropy: 284.4321962 + heat_capacity: 99.5220715 + +- temperature: 1788.0000000 + free_energy: -329.9191499 + entropy: 284.5435810 + heat_capacity: 99.5226329 + +- temperature: 1790.0000000 + free_energy: -330.4883483 + entropy: 284.6548420 + heat_capacity: 99.5231925 + +- temperature: 1792.0000000 + free_energy: -331.0577691 + entropy: 284.7659793 + heat_capacity: 99.5237501 + +- temperature: 1794.0000000 + free_energy: -331.6274121 + entropy: 284.8769933 + heat_capacity: 99.5243060 + +- temperature: 1796.0000000 + free_energy: -332.1972770 + entropy: 284.9878842 + heat_capacity: 99.5248599 + +- temperature: 1798.0000000 + free_energy: -332.7673636 + entropy: 285.0986523 + heat_capacity: 99.5254121 + +- temperature: 1800.0000000 + free_energy: -333.3376716 + entropy: 285.2092979 + heat_capacity: 99.5259624 + +- temperature: 1802.0000000 + free_energy: -333.9082007 + entropy: 285.3198212 + heat_capacity: 99.5265108 + +- temperature: 1804.0000000 + free_energy: -334.4789508 + entropy: 285.4302226 + heat_capacity: 99.5270575 + +- temperature: 1806.0000000 + free_energy: -335.0499215 + entropy: 285.5405022 + heat_capacity: 99.5276023 + +- temperature: 1808.0000000 + free_energy: -335.6211127 + entropy: 285.6506603 + heat_capacity: 99.5281453 + +- temperature: 1810.0000000 + free_energy: -336.1925241 + entropy: 285.7606973 + heat_capacity: 99.5286866 + +- temperature: 1812.0000000 + free_energy: -336.7641554 + entropy: 285.8706133 + heat_capacity: 99.5292260 + +- temperature: 1814.0000000 + free_energy: -337.3360064 + entropy: 285.9804087 + heat_capacity: 99.5297637 + +- temperature: 1816.0000000 + free_energy: -337.9080770 + entropy: 286.0900836 + heat_capacity: 99.5302996 + +- temperature: 1818.0000000 + free_energy: -338.4803667 + entropy: 286.1996385 + heat_capacity: 99.5308337 + +- temperature: 1820.0000000 + free_energy: -339.0528754 + entropy: 286.3090735 + heat_capacity: 99.5313661 + +- temperature: 1822.0000000 + free_energy: -339.6256029 + entropy: 286.4183888 + heat_capacity: 99.5318968 + +- temperature: 1824.0000000 + free_energy: -340.1985489 + entropy: 286.5275848 + heat_capacity: 99.5324257 + +- temperature: 1826.0000000 + free_energy: -340.7717132 + entropy: 286.6366618 + heat_capacity: 99.5329528 + +- temperature: 1828.0000000 + free_energy: -341.3450955 + entropy: 286.7456199 + heat_capacity: 99.5334783 + +- temperature: 1830.0000000 + free_energy: -341.9186956 + entropy: 286.8544594 + heat_capacity: 99.5340020 + +- temperature: 1832.0000000 + free_energy: -342.4925132 + entropy: 286.9631806 + heat_capacity: 99.5345240 + +- temperature: 1834.0000000 + free_energy: -343.0665482 + entropy: 287.0717838 + heat_capacity: 99.5350443 + +- temperature: 1836.0000000 + free_energy: -343.6408003 + entropy: 287.1802691 + heat_capacity: 99.5355629 + +- temperature: 1838.0000000 + free_energy: -344.2152692 + entropy: 287.2886369 + heat_capacity: 99.5360798 + +- temperature: 1840.0000000 + free_energy: -344.7899548 + entropy: 287.3968875 + heat_capacity: 99.5365951 + +- temperature: 1842.0000000 + free_energy: -345.3648567 + entropy: 287.5050209 + heat_capacity: 99.5371087 + +- temperature: 1844.0000000 + free_energy: -345.9399748 + entropy: 287.6130376 + heat_capacity: 99.5376206 + +- temperature: 1846.0000000 + free_energy: -346.5153088 + entropy: 287.7209378 + heat_capacity: 99.5381308 + +- temperature: 1848.0000000 + free_energy: -347.0908584 + entropy: 287.8287216 + heat_capacity: 99.5386394 + +- temperature: 1850.0000000 + free_energy: -347.6666236 + entropy: 287.9363894 + heat_capacity: 99.5391464 + +- temperature: 1852.0000000 + free_energy: -348.2426039 + entropy: 288.0439415 + heat_capacity: 99.5396517 + +- temperature: 1854.0000000 + free_energy: -348.8187993 + entropy: 288.1513780 + heat_capacity: 99.5401554 + +- temperature: 1856.0000000 + free_energy: -349.3952093 + entropy: 288.2586992 + heat_capacity: 99.5406574 + +- temperature: 1858.0000000 + free_energy: -349.9718340 + entropy: 288.3659053 + heat_capacity: 99.5411579 + +- temperature: 1860.0000000 + free_energy: -350.5486729 + entropy: 288.4729967 + heat_capacity: 99.5416567 + +- temperature: 1862.0000000 + free_energy: -351.1257259 + entropy: 288.5799735 + heat_capacity: 99.5421539 + +- temperature: 1864.0000000 + free_energy: -351.7029927 + entropy: 288.6868360 + heat_capacity: 99.5426496 + +- temperature: 1866.0000000 + free_energy: -352.2804732 + entropy: 288.7935844 + heat_capacity: 99.5431436 + +- temperature: 1868.0000000 + free_energy: -352.8581670 + entropy: 288.9002190 + heat_capacity: 99.5436361 + +- temperature: 1870.0000000 + free_energy: -353.4360740 + entropy: 289.0067400 + heat_capacity: 99.5441270 + +- temperature: 1872.0000000 + free_energy: -354.0141939 + entropy: 289.1131477 + heat_capacity: 99.5446163 + +- temperature: 1874.0000000 + free_energy: -354.5925265 + entropy: 289.2194423 + heat_capacity: 99.5451041 + +- temperature: 1876.0000000 + free_energy: -355.1710716 + entropy: 289.3256240 + heat_capacity: 99.5455903 + +- temperature: 1878.0000000 + free_energy: -355.7498289 + entropy: 289.4316931 + heat_capacity: 99.5460749 + +- temperature: 1880.0000000 + free_energy: -356.3287982 + entropy: 289.5376498 + heat_capacity: 99.5465580 + +- temperature: 1882.0000000 + free_energy: -356.9079794 + entropy: 289.6434944 + heat_capacity: 99.5470396 + +- temperature: 1884.0000000 + free_energy: -357.4873722 + entropy: 289.7492270 + heat_capacity: 99.5475197 + +- temperature: 1886.0000000 + free_energy: -358.0669762 + entropy: 289.8548480 + heat_capacity: 99.5479982 + +- temperature: 1888.0000000 + free_energy: -358.6467915 + entropy: 289.9603575 + heat_capacity: 99.5484752 + +- temperature: 1890.0000000 + free_energy: -359.2268176 + entropy: 290.0657558 + heat_capacity: 99.5489507 + +- temperature: 1892.0000000 + free_energy: -359.8070544 + entropy: 290.1710432 + heat_capacity: 99.5494247 + +- temperature: 1894.0000000 + free_energy: -360.3875017 + entropy: 290.2762198 + heat_capacity: 99.5498972 + +- temperature: 1896.0000000 + free_energy: -360.9681592 + entropy: 290.3812859 + heat_capacity: 99.5503682 + +- temperature: 1898.0000000 + free_energy: -361.5490268 + entropy: 290.4862418 + heat_capacity: 99.5508377 + +- temperature: 1900.0000000 + free_energy: -362.1301041 + entropy: 290.5910876 + heat_capacity: 99.5513058 + +- temperature: 1902.0000000 + free_energy: -362.7113910 + entropy: 290.6958235 + heat_capacity: 99.5517723 + +- temperature: 1904.0000000 + free_energy: -363.2928873 + entropy: 290.8004499 + heat_capacity: 99.5522374 + +- temperature: 1906.0000000 + free_energy: -363.8745928 + entropy: 290.9049670 + heat_capacity: 99.5527011 + +- temperature: 1908.0000000 + free_energy: -364.4565071 + entropy: 291.0093749 + heat_capacity: 99.5531633 + +- temperature: 1910.0000000 + free_energy: -365.0386302 + entropy: 291.1136739 + heat_capacity: 99.5536240 + +- temperature: 1912.0000000 + free_energy: -365.6209618 + entropy: 291.2178642 + heat_capacity: 99.5540833 + +- temperature: 1914.0000000 + free_energy: -366.2035016 + entropy: 291.3219461 + heat_capacity: 99.5545412 + +- temperature: 1916.0000000 + free_energy: -366.7862495 + entropy: 291.4259198 + heat_capacity: 99.5549976 + +- temperature: 1918.0000000 + free_energy: -367.3692052 + entropy: 291.5297854 + heat_capacity: 99.5554526 + +- temperature: 1920.0000000 + free_energy: -367.9523685 + entropy: 291.6335433 + heat_capacity: 99.5559062 + +- temperature: 1922.0000000 + free_energy: -368.5357393 + entropy: 291.7371936 + heat_capacity: 99.5563584 + +- temperature: 1924.0000000 + free_energy: -369.1193172 + entropy: 291.8407366 + heat_capacity: 99.5568092 + +- temperature: 1926.0000000 + free_energy: -369.7031022 + entropy: 291.9441725 + heat_capacity: 99.5572586 + +- temperature: 1928.0000000 + free_energy: -370.2870939 + entropy: 292.0475015 + heat_capacity: 99.5577066 + +- temperature: 1930.0000000 + free_energy: -370.8712921 + entropy: 292.1507239 + heat_capacity: 99.5581531 + +- temperature: 1932.0000000 + free_energy: -371.4556967 + entropy: 292.2538397 + heat_capacity: 99.5585984 + +- temperature: 1934.0000000 + free_energy: -372.0403074 + entropy: 292.3568494 + heat_capacity: 99.5590422 + +- temperature: 1936.0000000 + free_energy: -372.6251240 + entropy: 292.4597530 + heat_capacity: 99.5594847 + +- temperature: 1938.0000000 + free_energy: -373.2101463 + entropy: 292.5625509 + heat_capacity: 99.5599257 + +- temperature: 1940.0000000 + free_energy: -373.7953741 + entropy: 292.6652431 + heat_capacity: 99.5603655 + +- temperature: 1942.0000000 + free_energy: -374.3808072 + entropy: 292.7678301 + heat_capacity: 99.5608039 + +- temperature: 1944.0000000 + free_energy: -374.9664454 + entropy: 292.8703118 + heat_capacity: 99.5612409 + +- temperature: 1946.0000000 + free_energy: -375.5522884 + entropy: 292.9726886 + heat_capacity: 99.5616766 + +- temperature: 1948.0000000 + free_energy: -376.1383361 + entropy: 293.0749608 + heat_capacity: 99.5621109 + +- temperature: 1950.0000000 + free_energy: -376.7245882 + entropy: 293.1771284 + heat_capacity: 99.5625439 + +- temperature: 1952.0000000 + free_energy: -377.3110445 + entropy: 293.2791917 + heat_capacity: 99.5629756 + +- temperature: 1954.0000000 + free_energy: -377.8977049 + entropy: 293.3811509 + heat_capacity: 99.5634060 + +- temperature: 1956.0000000 + free_energy: -378.4845691 + entropy: 293.4830063 + heat_capacity: 99.5638351 + +- temperature: 1958.0000000 + free_energy: -379.0716368 + entropy: 293.5847580 + heat_capacity: 99.5642628 + +- temperature: 1960.0000000 + free_energy: -379.6589080 + entropy: 293.6864063 + heat_capacity: 99.5646892 + +- temperature: 1962.0000000 + free_energy: -380.2463824 + entropy: 293.7879513 + heat_capacity: 99.5651144 + +- temperature: 1964.0000000 + free_energy: -380.8340598 + entropy: 293.8893934 + heat_capacity: 99.5655382 + +- temperature: 1966.0000000 + free_energy: -381.4219399 + entropy: 293.9907325 + heat_capacity: 99.5659607 + +- temperature: 1968.0000000 + free_energy: -382.0100226 + entropy: 294.0919691 + heat_capacity: 99.5663820 + +- temperature: 1970.0000000 + free_energy: -382.5983077 + entropy: 294.1931033 + heat_capacity: 99.5668020 + +- temperature: 1972.0000000 + free_energy: -383.1867950 + entropy: 294.2941353 + heat_capacity: 99.5672207 + +- temperature: 1974.0000000 + free_energy: -383.7754842 + entropy: 294.3950653 + heat_capacity: 99.5676381 + +- temperature: 1976.0000000 + free_energy: -384.3643752 + entropy: 294.4958935 + heat_capacity: 99.5680543 + +- temperature: 1978.0000000 + free_energy: -384.9534677 + entropy: 294.5966201 + heat_capacity: 99.5684692 + +- temperature: 1980.0000000 + free_energy: -385.5427616 + entropy: 294.6972454 + heat_capacity: 99.5688829 + +- temperature: 1982.0000000 + free_energy: -386.1322566 + entropy: 294.7977694 + heat_capacity: 99.5692953 + +- temperature: 1984.0000000 + free_energy: -386.7219526 + entropy: 294.8981926 + heat_capacity: 99.5697065 + +- temperature: 1986.0000000 + free_energy: -387.3118493 + entropy: 294.9985149 + heat_capacity: 99.5701164 + +- temperature: 1988.0000000 + free_energy: -387.9019466 + entropy: 295.0987367 + heat_capacity: 99.5705251 + +- temperature: 1990.0000000 + free_energy: -388.4922442 + entropy: 295.1988581 + heat_capacity: 99.5709326 + +- temperature: 1992.0000000 + free_energy: -389.0827419 + entropy: 295.2988793 + heat_capacity: 99.5713388 + +- temperature: 1994.0000000 + free_energy: -389.6734396 + entropy: 295.3988006 + heat_capacity: 99.5717438 + +- temperature: 1996.0000000 + free_energy: -390.2643371 + entropy: 295.4986221 + heat_capacity: 99.5721477 + +- temperature: 1998.0000000 + free_energy: -390.8554341 + entropy: 295.5983440 + heat_capacity: 99.5725503 + +- temperature: 2000.0000000 + free_energy: -391.4467304 + entropy: 295.6979666 + heat_capacity: 99.5729516 diff --git a/tests/test_data/qha/thermal_properties.yaml-1 b/tests/test_data/qha/thermal_properties.yaml-1 new file mode 100644 index 0000000000..e90863c80a --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml-1 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 13.9163194 +high_T_entropy: 377.7034146 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 13.9163194 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 13.9163193 + entropy: 0.0003364 + heat_capacity: 0.0010911 + +- temperature: 4.0000000 + free_energy: 13.9163166 + entropy: 0.0028755 + heat_capacity: 0.0086990 + +- temperature: 6.0000000 + free_energy: 13.9163049 + entropy: 0.0097498 + heat_capacity: 0.0292632 + +- temperature: 8.0000000 + free_energy: 13.9162733 + entropy: 0.0230935 + heat_capacity: 0.0691519 + +- temperature: 10.0000000 + free_energy: 13.9162068 + entropy: 0.0450415 + heat_capacity: 0.1348561 + +- temperature: 12.0000000 + free_energy: 13.9160859 + entropy: 0.0777839 + heat_capacity: 0.2334155 + +- temperature: 14.0000000 + free_energy: 13.9158869 + entropy: 0.1236695 + heat_capacity: 0.3731531 + +- temperature: 16.0000000 + free_energy: 13.9155807 + entropy: 0.1853441 + heat_capacity: 0.5644023 + +- temperature: 18.0000000 + free_energy: 13.9151329 + entropy: 0.2658615 + heat_capacity: 0.8195889 + +- temperature: 20.0000000 + free_energy: 13.9145024 + entropy: 0.3686955 + heat_capacity: 1.1523629 + +- temperature: 22.0000000 + free_energy: 13.9136408 + entropy: 0.4976276 + heat_capacity: 1.5760771 + +- temperature: 24.0000000 + free_energy: 13.9124919 + entropy: 0.6565442 + heat_capacity: 2.1021946 + +- temperature: 26.0000000 + free_energy: 13.9109921 + entropy: 0.8492000 + heat_capacity: 2.7390944 + +- temperature: 28.0000000 + free_energy: 13.9090703 + entropy: 1.0790029 + heat_capacity: 3.4914687 + +- temperature: 30.0000000 + free_energy: 13.9066494 + entropy: 1.3488499 + heat_capacity: 4.3602778 + +- temperature: 32.0000000 + free_energy: 13.9036467 + entropy: 1.6610282 + heat_capacity: 5.3431076 + +- temperature: 34.0000000 + free_energy: 13.8999759 + entropy: 2.0171752 + heat_capacity: 6.4347522 + +- temperature: 36.0000000 + free_energy: 13.8955480 + entropy: 2.4182858 + heat_capacity: 7.6278762 + +- temperature: 38.0000000 + free_energy: 13.8902725 + entropy: 2.8647538 + heat_capacity: 8.9136560 + +- temperature: 40.0000000 + free_energy: 13.8840588 + entropy: 3.3564340 + heat_capacity: 10.2823461 + +- temperature: 42.0000000 + free_energy: 13.8768170 + entropy: 3.8927139 + heat_capacity: 11.7237475 + +- temperature: 44.0000000 + free_energy: 13.8684589 + entropy: 4.4725884 + heat_capacity: 13.2275758 + +- temperature: 46.0000000 + free_energy: 13.8588985 + entropy: 5.0947327 + heat_capacity: 14.7837381 + +- temperature: 48.0000000 + free_energy: 13.8480528 + entropy: 5.7575691 + heat_capacity: 16.3825328 + +- temperature: 50.0000000 + free_energy: 13.8358423 + entropy: 6.4593271 + heat_capacity: 18.0147858 + +- temperature: 52.0000000 + free_energy: 13.8221909 + entropy: 7.1980967 + heat_capacity: 19.6719386 + +- temperature: 54.0000000 + free_energy: 13.8070266 + entropy: 7.9718733 + heat_capacity: 21.3460971 + +- temperature: 56.0000000 + free_energy: 13.7902814 + entropy: 8.7785963 + heat_capacity: 23.0300529 + +- temperature: 58.0000000 + free_energy: 13.7718916 + entropy: 9.6161810 + heat_capacity: 24.7172834 + +- temperature: 60.0000000 + free_energy: 13.7517975 + entropy: 10.4825451 + heat_capacity: 26.4019366 + +- temperature: 62.0000000 + free_energy: 13.7299436 + entropy: 11.3756296 + heat_capacity: 28.0788057 + +- temperature: 64.0000000 + free_energy: 13.7062785 + entropy: 12.2934163 + heat_capacity: 29.7432961 + +- temperature: 66.0000000 + free_energy: 13.6807548 + entropy: 13.2339409 + heat_capacity: 31.3913882 + +- temperature: 68.0000000 + free_energy: 13.6533288 + entropy: 14.1953027 + heat_capacity: 33.0195977 + +- temperature: 70.0000000 + free_energy: 13.6239609 + entropy: 15.1756730 + heat_capacity: 34.6249343 + +- temperature: 72.0000000 + free_energy: 13.5926147 + entropy: 16.1732996 + heat_capacity: 36.2048606 + +- temperature: 74.0000000 + free_energy: 13.5592573 + entropy: 17.1865105 + heat_capacity: 37.7572526 + +- temperature: 76.0000000 + free_energy: 13.5238593 + entropy: 18.2137160 + heat_capacity: 39.2803602 + +- temperature: 78.0000000 + free_energy: 13.4863941 + entropy: 19.2534094 + heat_capacity: 40.7727707 + +- temperature: 80.0000000 + free_energy: 13.4468383 + entropy: 20.3041663 + heat_capacity: 42.2333736 + +- temperature: 82.0000000 + free_energy: 13.4051710 + entropy: 21.3646439 + heat_capacity: 43.6613282 + +- temperature: 84.0000000 + free_energy: 13.3613741 + entropy: 22.4335792 + heat_capacity: 45.0560331 + +- temperature: 86.0000000 + free_energy: 13.3154318 + entropy: 23.5097868 + heat_capacity: 46.4170982 + +- temperature: 88.0000000 + free_energy: 13.2673308 + entropy: 24.5921561 + heat_capacity: 47.7443192 + +- temperature: 90.0000000 + free_energy: 13.2170598 + entropy: 25.6796487 + heat_capacity: 49.0376537 + +- temperature: 92.0000000 + free_energy: 13.1646094 + entropy: 26.7712955 + heat_capacity: 50.2972003 + +- temperature: 94.0000000 + free_energy: 13.1099724 + entropy: 27.8661931 + heat_capacity: 51.5231789 + +- temperature: 96.0000000 + free_energy: 13.0531431 + entropy: 28.9635012 + heat_capacity: 52.7159136 + +- temperature: 98.0000000 + free_energy: 12.9941173 + entropy: 30.0624389 + heat_capacity: 53.8758169 + +- temperature: 100.0000000 + free_energy: 12.9328927 + entropy: 31.1622818 + heat_capacity: 55.0033758 + +- temperature: 102.0000000 + free_energy: 12.8694681 + entropy: 32.2623588 + heat_capacity: 56.0991394 + +- temperature: 104.0000000 + free_energy: 12.8038435 + entropy: 33.3620491 + heat_capacity: 57.1637075 + +- temperature: 106.0000000 + free_energy: 12.7360205 + entropy: 34.4607794 + heat_capacity: 58.1977213 + +- temperature: 108.0000000 + free_energy: 12.6660014 + entropy: 35.5580204 + heat_capacity: 59.2018544 + +- temperature: 110.0000000 + free_energy: 12.5937897 + entropy: 36.6532849 + heat_capacity: 60.1768054 + +- temperature: 112.0000000 + free_energy: 12.5193899 + entropy: 37.7461247 + heat_capacity: 61.1232912 + +- temperature: 114.0000000 + free_energy: 12.4428071 + entropy: 38.8361282 + heat_capacity: 62.0420412 + +- temperature: 116.0000000 + free_energy: 12.3640475 + entropy: 39.9229181 + heat_capacity: 62.9337923 + +- temperature: 118.0000000 + free_energy: 12.2831178 + entropy: 41.0061490 + heat_capacity: 63.7992845 + +- temperature: 120.0000000 + free_energy: 12.2000255 + entropy: 42.0855053 + heat_capacity: 64.6392572 + +- temperature: 122.0000000 + free_energy: 12.1147786 + entropy: 43.1606994 + heat_capacity: 65.4544461 + +- temperature: 124.0000000 + free_energy: 12.0273857 + entropy: 44.2314696 + heat_capacity: 66.2455804 + +- temperature: 126.0000000 + free_energy: 11.9378558 + entropy: 45.2975783 + heat_capacity: 67.0133805 + +- temperature: 128.0000000 + free_energy: 11.8461986 + entropy: 46.3588104 + heat_capacity: 67.7585559 + +- temperature: 130.0000000 + free_energy: 11.7524240 + entropy: 47.4149718 + heat_capacity: 68.4818040 + +- temperature: 132.0000000 + free_energy: 11.6565422 + entropy: 48.4658877 + heat_capacity: 69.1838088 + +- temperature: 134.0000000 + free_energy: 11.5585640 + entropy: 49.5114015 + heat_capacity: 69.8652393 + +- temperature: 136.0000000 + free_energy: 11.4585003 + entropy: 50.5513733 + heat_capacity: 70.5267493 + +- temperature: 138.0000000 + free_energy: 11.3563623 + entropy: 51.5856787 + heat_capacity: 71.1689767 + +- temperature: 140.0000000 + free_energy: 11.2521614 + entropy: 52.6142078 + heat_capacity: 71.7925425 + +- temperature: 142.0000000 + free_energy: 11.1459094 + entropy: 53.6368641 + heat_capacity: 72.3980512 + +- temperature: 144.0000000 + free_energy: 11.0376179 + entropy: 54.6535635 + heat_capacity: 72.9860903 + +- temperature: 146.0000000 + free_energy: 10.9272991 + entropy: 55.6642331 + heat_capacity: 73.5572302 + +- temperature: 148.0000000 + free_energy: 10.8149651 + entropy: 56.6688111 + heat_capacity: 74.1120240 + +- temperature: 150.0000000 + free_energy: 10.7006280 + entropy: 57.6672450 + heat_capacity: 74.6510083 + +- temperature: 152.0000000 + free_energy: 10.5843002 + entropy: 58.6594917 + heat_capacity: 75.1747026 + +- temperature: 154.0000000 + free_energy: 10.4659942 + entropy: 59.6455163 + heat_capacity: 75.6836098 + +- temperature: 156.0000000 + free_energy: 10.3457223 + entropy: 60.6252919 + heat_capacity: 76.1782168 + +- temperature: 158.0000000 + free_energy: 10.2234972 + entropy: 61.5987984 + heat_capacity: 76.6589942 + +- temperature: 160.0000000 + free_energy: 10.0993313 + entropy: 62.5660225 + heat_capacity: 77.1263969 + +- temperature: 162.0000000 + free_energy: 9.9732373 + entropy: 63.5269569 + heat_capacity: 77.5808648 + +- temperature: 164.0000000 + free_energy: 9.8452277 + entropy: 64.4815997 + heat_capacity: 78.0228224 + +- temperature: 166.0000000 + free_energy: 9.7153151 + entropy: 65.4299545 + heat_capacity: 78.4526801 + +- temperature: 168.0000000 + free_energy: 9.5835121 + entropy: 66.3720292 + heat_capacity: 78.8708337 + +- temperature: 170.0000000 + free_energy: 9.4498311 + entropy: 67.3078363 + heat_capacity: 79.2776655 + +- temperature: 172.0000000 + free_energy: 9.3142849 + entropy: 68.2373921 + heat_capacity: 79.6735444 + +- temperature: 174.0000000 + free_energy: 9.1768857 + entropy: 69.1607166 + heat_capacity: 80.0588264 + +- temperature: 176.0000000 + free_energy: 9.0376461 + entropy: 70.0778332 + heat_capacity: 80.4338549 + +- temperature: 178.0000000 + free_energy: 8.8965785 + entropy: 70.9887680 + heat_capacity: 80.7989610 + +- temperature: 180.0000000 + free_energy: 8.7536952 + entropy: 71.8935503 + heat_capacity: 81.1544644 + +- temperature: 182.0000000 + free_energy: 8.6090084 + entropy: 72.7922115 + heat_capacity: 81.5006732 + +- temperature: 184.0000000 + free_energy: 8.4625304 + entropy: 73.6847855 + heat_capacity: 81.8378847 + +- temperature: 186.0000000 + free_energy: 8.3142733 + entropy: 74.5713082 + heat_capacity: 82.1663856 + +- temperature: 188.0000000 + free_energy: 8.1642492 + entropy: 75.4518174 + heat_capacity: 82.4864523 + +- temperature: 190.0000000 + free_energy: 8.0124700 + entropy: 76.3263525 + heat_capacity: 82.7983514 + +- temperature: 192.0000000 + free_energy: 7.8589477 + entropy: 77.1949545 + heat_capacity: 83.1023401 + +- temperature: 194.0000000 + free_energy: 7.7036941 + entropy: 78.0576656 + heat_capacity: 83.3986664 + +- temperature: 196.0000000 + free_energy: 7.5467209 + entropy: 78.9145293 + heat_capacity: 83.6875695 + +- temperature: 198.0000000 + free_energy: 7.3880399 + entropy: 79.7655902 + heat_capacity: 83.9692800 + +- temperature: 200.0000000 + free_energy: 7.2276624 + entropy: 80.6108937 + heat_capacity: 84.2440206 + +- temperature: 202.0000000 + free_energy: 7.0656001 + entropy: 81.4504862 + heat_capacity: 84.5120058 + +- temperature: 204.0000000 + free_energy: 6.9018643 + entropy: 82.2844146 + heat_capacity: 84.7734427 + +- temperature: 206.0000000 + free_energy: 6.7364662 + entropy: 83.1127265 + heat_capacity: 85.0285312 + +- temperature: 208.0000000 + free_energy: 6.5694171 + entropy: 83.9354701 + heat_capacity: 85.2774640 + +- temperature: 210.0000000 + free_energy: 6.4007280 + entropy: 84.7526940 + heat_capacity: 85.5204270 + +- temperature: 212.0000000 + free_energy: 6.2304099 + entropy: 85.5644470 + heat_capacity: 85.7575998 + +- temperature: 214.0000000 + free_energy: 6.0584738 + entropy: 86.3707783 + heat_capacity: 85.9891556 + +- temperature: 216.0000000 + free_energy: 5.8849304 + entropy: 87.1717374 + heat_capacity: 86.2152617 + +- temperature: 218.0000000 + free_energy: 5.7097904 + entropy: 87.9673738 + heat_capacity: 86.4360795 + +- temperature: 220.0000000 + free_energy: 5.5330644 + entropy: 88.7577371 + heat_capacity: 86.6517647 + +- temperature: 222.0000000 + free_energy: 5.3547629 + entropy: 89.5428770 + heat_capacity: 86.8624680 + +- temperature: 224.0000000 + free_energy: 5.1748964 + entropy: 90.3228431 + heat_capacity: 87.0683346 + +- temperature: 226.0000000 + free_energy: 4.9934750 + entropy: 91.0976852 + heat_capacity: 87.2695049 + +- temperature: 228.0000000 + free_energy: 4.8105090 + entropy: 91.8674526 + heat_capacity: 87.4661145 + +- temperature: 230.0000000 + free_energy: 4.6260085 + entropy: 92.6321949 + heat_capacity: 87.6582942 + +- temperature: 232.0000000 + free_energy: 4.4399835 + entropy: 93.3919611 + heat_capacity: 87.8461708 + +- temperature: 234.0000000 + free_energy: 4.2524440 + entropy: 94.1468003 + heat_capacity: 88.0298664 + +- temperature: 236.0000000 + free_energy: 4.0633996 + entropy: 94.8967613 + heat_capacity: 88.2094992 + +- temperature: 238.0000000 + free_energy: 3.8728601 + entropy: 95.6418927 + heat_capacity: 88.3851836 + +- temperature: 240.0000000 + free_energy: 3.6808352 + entropy: 96.3822427 + heat_capacity: 88.5570298 + +- temperature: 242.0000000 + free_energy: 3.4873343 + entropy: 97.1178591 + heat_capacity: 88.7251447 + +- temperature: 244.0000000 + free_energy: 3.2923669 + entropy: 97.8487898 + heat_capacity: 88.8896316 + +- temperature: 246.0000000 + free_energy: 3.0959423 + entropy: 98.5750819 + heat_capacity: 89.0505903 + +- temperature: 248.0000000 + free_energy: 2.8980696 + entropy: 99.2967825 + heat_capacity: 89.2081175 + +- temperature: 250.0000000 + free_energy: 2.6987582 + entropy: 100.0139380 + heat_capacity: 89.3623065 + +- temperature: 252.0000000 + free_energy: 2.4980169 + entropy: 100.7265947 + heat_capacity: 89.5132477 + +- temperature: 254.0000000 + free_energy: 2.2958547 + entropy: 101.4347984 + heat_capacity: 89.6610288 + +- temperature: 256.0000000 + free_energy: 2.0922806 + entropy: 102.1385945 + heat_capacity: 89.8057343 + +- temperature: 258.0000000 + free_energy: 1.8873033 + entropy: 102.8380279 + heat_capacity: 89.9474463 + +- temperature: 260.0000000 + free_energy: 1.6809314 + entropy: 103.5331433 + heat_capacity: 90.0862441 + +- temperature: 262.0000000 + free_energy: 1.4731736 + entropy: 104.2239848 + heat_capacity: 90.2222046 + +- temperature: 264.0000000 + free_energy: 1.2640383 + entropy: 104.9105960 + heat_capacity: 90.3554023 + +- temperature: 266.0000000 + free_energy: 1.0535340 + entropy: 105.5930204 + heat_capacity: 90.4859091 + +- temperature: 268.0000000 + free_energy: 0.8416690 + entropy: 106.2713006 + heat_capacity: 90.6137949 + +- temperature: 270.0000000 + free_energy: 0.6284515 + entropy: 106.9454791 + heat_capacity: 90.7391274 + +- temperature: 272.0000000 + free_energy: 0.4138897 + entropy: 107.6155979 + heat_capacity: 90.8619722 + +- temperature: 274.0000000 + free_energy: 0.1979918 + entropy: 108.2816984 + heat_capacity: 90.9823928 + +- temperature: 276.0000000 + free_energy: -0.0192344 + entropy: 108.9438216 + heat_capacity: 91.1004508 + +- temperature: 278.0000000 + free_energy: -0.2377809 + entropy: 109.6020082 + heat_capacity: 91.2162058 + +- temperature: 280.0000000 + free_energy: -0.4576398 + entropy: 110.2562983 + heat_capacity: 91.3297159 + +- temperature: 282.0000000 + free_energy: -0.6788035 + entropy: 110.9067316 + heat_capacity: 91.4410371 + +- temperature: 284.0000000 + free_energy: -0.9012642 + entropy: 111.5533473 + heat_capacity: 91.5502238 + +- temperature: 286.0000000 + free_energy: -1.1250144 + entropy: 112.1961842 + heat_capacity: 91.6573290 + +- temperature: 288.0000000 + free_energy: -1.3500465 + entropy: 112.8352807 + heat_capacity: 91.7624038 + +- temperature: 290.0000000 + free_energy: -1.5763530 + entropy: 113.4706746 + heat_capacity: 91.8654979 + +- temperature: 292.0000000 + free_energy: -1.8039267 + entropy: 114.1024034 + heat_capacity: 91.9666596 + +- temperature: 294.0000000 + free_energy: -2.0327602 + entropy: 114.7305041 + heat_capacity: 92.0659358 + +- temperature: 296.0000000 + free_energy: -2.2628463 + entropy: 115.3550133 + heat_capacity: 92.1633718 + +- temperature: 298.0000000 + free_energy: -2.4941779 + entropy: 115.9759671 + heat_capacity: 92.2590118 + +- temperature: 300.0000000 + free_energy: -2.7267479 + entropy: 116.5934011 + heat_capacity: 92.3528987 + +- temperature: 302.0000000 + free_energy: -2.9605492 + entropy: 117.2073507 + heat_capacity: 92.4450741 + +- temperature: 304.0000000 + free_energy: -3.1955750 + entropy: 117.8178507 + heat_capacity: 92.5355783 + +- temperature: 306.0000000 + free_energy: -3.4318183 + entropy: 118.4249355 + heat_capacity: 92.6244507 + +- temperature: 308.0000000 + free_energy: -3.6692725 + entropy: 119.0286391 + heat_capacity: 92.7117293 + +- temperature: 310.0000000 + free_energy: -3.9079306 + entropy: 119.6289951 + heat_capacity: 92.7974513 + +- temperature: 312.0000000 + free_energy: -4.1477862 + entropy: 120.2260366 + heat_capacity: 92.8816526 + +- temperature: 314.0000000 + free_energy: -4.3888326 + entropy: 120.8197963 + heat_capacity: 92.9643683 + +- temperature: 316.0000000 + free_energy: -4.6310632 + entropy: 121.4103068 + heat_capacity: 93.0456324 + +- temperature: 318.0000000 + free_energy: -4.8744717 + entropy: 121.9975997 + heat_capacity: 93.1254779 + +- temperature: 320.0000000 + free_energy: -5.1190515 + entropy: 122.5817069 + heat_capacity: 93.2039371 + +- temperature: 322.0000000 + free_energy: -5.3647964 + entropy: 123.1626593 + heat_capacity: 93.2810411 + +- temperature: 324.0000000 + free_energy: -5.6117001 + entropy: 123.7404878 + heat_capacity: 93.3568205 + +- temperature: 326.0000000 + free_energy: -5.8597563 + entropy: 124.3152227 + heat_capacity: 93.4313047 + +- temperature: 328.0000000 + free_energy: -6.1089589 + entropy: 124.8868941 + heat_capacity: 93.5045227 + +- temperature: 330.0000000 + free_energy: -6.3593018 + entropy: 125.4555316 + heat_capacity: 93.5765023 + +- temperature: 332.0000000 + free_energy: -6.6107790 + entropy: 126.0211644 + heat_capacity: 93.6472709 + +- temperature: 334.0000000 + free_energy: -6.8633845 + entropy: 126.5838215 + heat_capacity: 93.7168549 + +- temperature: 336.0000000 + free_energy: -7.1171124 + entropy: 127.1435314 + heat_capacity: 93.7852802 + +- temperature: 338.0000000 + free_energy: -7.3719567 + entropy: 127.7003223 + heat_capacity: 93.8525719 + +- temperature: 340.0000000 + free_energy: -7.6279117 + entropy: 128.2542219 + heat_capacity: 93.9187545 + +- temperature: 342.0000000 + free_energy: -7.8849717 + entropy: 128.8052579 + heat_capacity: 93.9838517 + +- temperature: 344.0000000 + free_energy: -8.1431309 + entropy: 129.3534573 + heat_capacity: 94.0478868 + +- temperature: 346.0000000 + free_energy: -8.4023836 + entropy: 129.8988468 + heat_capacity: 94.1108824 + +- temperature: 348.0000000 + free_energy: -8.6627244 + entropy: 130.4414531 + heat_capacity: 94.1728604 + +- temperature: 350.0000000 + free_energy: -8.9241476 + entropy: 130.9813022 + heat_capacity: 94.2338423 + +- temperature: 352.0000000 + free_energy: -9.1866478 + entropy: 131.5184199 + heat_capacity: 94.2938490 + +- temperature: 354.0000000 + free_energy: -9.4502195 + entropy: 132.0528316 + heat_capacity: 94.3529009 + +- temperature: 356.0000000 + free_energy: -9.7148573 + entropy: 132.5845627 + heat_capacity: 94.4110177 + +- temperature: 358.0000000 + free_energy: -9.9805560 + entropy: 133.1136378 + heat_capacity: 94.4682188 + +- temperature: 360.0000000 + free_energy: -10.2473101 + entropy: 133.6400816 + heat_capacity: 94.5245230 + +- temperature: 362.0000000 + free_energy: -10.5151146 + entropy: 134.1639183 + heat_capacity: 94.5799487 + +- temperature: 364.0000000 + free_energy: -10.7839641 + entropy: 134.6851719 + heat_capacity: 94.6345138 + +- temperature: 366.0000000 + free_energy: -11.0538535 + entropy: 135.2038659 + heat_capacity: 94.6882357 + +- temperature: 368.0000000 + free_energy: -11.3247778 + entropy: 135.7200237 + heat_capacity: 94.7411316 + +- temperature: 370.0000000 + free_energy: -11.5967320 + entropy: 136.2336684 + heat_capacity: 94.7932179 + +- temperature: 372.0000000 + free_energy: -11.8697109 + entropy: 136.7448228 + heat_capacity: 94.8445108 + +- temperature: 374.0000000 + free_energy: -12.1437096 + entropy: 137.2535093 + heat_capacity: 94.8950263 + +- temperature: 376.0000000 + free_energy: -12.4187233 + entropy: 137.7597502 + heat_capacity: 94.9447796 + +- temperature: 378.0000000 + free_energy: -12.6947470 + entropy: 138.2635674 + heat_capacity: 94.9937858 + +- temperature: 380.0000000 + free_energy: -12.9717759 + entropy: 138.7649826 + heat_capacity: 95.0420597 + +- temperature: 382.0000000 + free_energy: -13.2498053 + entropy: 139.2640173 + heat_capacity: 95.0896155 + +- temperature: 384.0000000 + free_energy: -13.5288304 + entropy: 139.7606924 + heat_capacity: 95.1364671 + +- temperature: 386.0000000 + free_energy: -13.8088465 + entropy: 140.2550290 + heat_capacity: 95.1826283 + +- temperature: 388.0000000 + free_energy: -14.0898490 + entropy: 140.7470477 + heat_capacity: 95.2281124 + +- temperature: 390.0000000 + free_energy: -14.3718332 + entropy: 141.2367689 + heat_capacity: 95.2729324 + +- temperature: 392.0000000 + free_energy: -14.6547946 + entropy: 141.7242127 + heat_capacity: 95.3171009 + +- temperature: 394.0000000 + free_energy: -14.9387285 + entropy: 142.2093990 + heat_capacity: 95.3606304 + +- temperature: 396.0000000 + free_energy: -15.2236307 + entropy: 142.6923474 + heat_capacity: 95.4035330 + +- temperature: 398.0000000 + free_energy: -15.5094965 + entropy: 143.1730775 + heat_capacity: 95.4458204 + +- temperature: 400.0000000 + free_energy: -15.7963215 + entropy: 143.6516083 + heat_capacity: 95.4875044 + +- temperature: 402.0000000 + free_energy: -16.0841014 + entropy: 144.1279588 + heat_capacity: 95.5285961 + +- temperature: 404.0000000 + free_energy: -16.3728319 + entropy: 144.6021478 + heat_capacity: 95.5691066 + +- temperature: 406.0000000 + free_energy: -16.6625086 + entropy: 145.0741937 + heat_capacity: 95.6090466 + +- temperature: 408.0000000 + free_energy: -16.9531273 + entropy: 145.5441149 + heat_capacity: 95.6484268 + +- temperature: 410.0000000 + free_energy: -17.2446837 + entropy: 146.0119294 + heat_capacity: 95.6872573 + +- temperature: 412.0000000 + free_energy: -17.5371736 + entropy: 146.4776550 + heat_capacity: 95.7255483 + +- temperature: 414.0000000 + free_energy: -17.8305929 + entropy: 146.9413095 + heat_capacity: 95.7633096 + +- temperature: 416.0000000 + free_energy: -18.1249375 + entropy: 147.4029102 + heat_capacity: 95.8005508 + +- temperature: 418.0000000 + free_energy: -18.4202032 + entropy: 147.8624743 + heat_capacity: 95.8372813 + +- temperature: 420.0000000 + free_energy: -18.7163860 + entropy: 148.3200190 + heat_capacity: 95.8735102 + +- temperature: 422.0000000 + free_energy: -19.0134819 + entropy: 148.7755609 + heat_capacity: 95.9092467 + +- temperature: 424.0000000 + free_energy: -19.3114869 + entropy: 149.2291169 + heat_capacity: 95.9444994 + +- temperature: 426.0000000 + free_energy: -19.6103971 + entropy: 149.6807032 + heat_capacity: 95.9792769 + +- temperature: 428.0000000 + free_energy: -19.9102084 + entropy: 150.1303361 + heat_capacity: 96.0135878 + +- temperature: 430.0000000 + free_energy: -20.2109171 + entropy: 150.5780317 + heat_capacity: 96.0474401 + +- temperature: 432.0000000 + free_energy: -20.5125193 + entropy: 151.0238059 + heat_capacity: 96.0808420 + +- temperature: 434.0000000 + free_energy: -20.8150111 + entropy: 151.4676744 + heat_capacity: 96.1138012 + +- temperature: 436.0000000 + free_energy: -21.1183887 + entropy: 151.9096526 + heat_capacity: 96.1463256 + +- temperature: 438.0000000 + free_energy: -21.4226484 + entropy: 152.3497558 + heat_capacity: 96.1784227 + +- temperature: 440.0000000 + free_energy: -21.7277865 + entropy: 152.7879993 + heat_capacity: 96.2100998 + +- temperature: 442.0000000 + free_energy: -22.0337992 + entropy: 153.2243981 + heat_capacity: 96.2413641 + +- temperature: 444.0000000 + free_energy: -22.3406829 + entropy: 153.6589668 + heat_capacity: 96.2722228 + +- temperature: 446.0000000 + free_energy: -22.6484339 + entropy: 154.0917202 + heat_capacity: 96.3026827 + +- temperature: 448.0000000 + free_energy: -22.9570486 + entropy: 154.5226728 + heat_capacity: 96.3327507 + +- temperature: 450.0000000 + free_energy: -23.2665234 + entropy: 154.9518388 + heat_capacity: 96.3624332 + +- temperature: 452.0000000 + free_energy: -23.5768547 + entropy: 155.3792325 + heat_capacity: 96.3917370 + +- temperature: 454.0000000 + free_energy: -23.8880391 + entropy: 155.8048677 + heat_capacity: 96.4206682 + +- temperature: 456.0000000 + free_energy: -24.2000730 + entropy: 156.2287584 + heat_capacity: 96.4492331 + +- temperature: 458.0000000 + free_energy: -24.5129530 + entropy: 156.6509181 + heat_capacity: 96.4774379 + +- temperature: 460.0000000 + free_energy: -24.8266756 + entropy: 157.0713605 + heat_capacity: 96.5052885 + +- temperature: 462.0000000 + free_energy: -25.1412373 + entropy: 157.4900990 + heat_capacity: 96.5327907 + +- temperature: 464.0000000 + free_energy: -25.4566348 + entropy: 157.9071467 + heat_capacity: 96.5599503 + +- temperature: 466.0000000 + free_energy: -25.7728648 + entropy: 158.3225167 + heat_capacity: 96.5867729 + +- temperature: 468.0000000 + free_energy: -26.0899238 + entropy: 158.7362220 + heat_capacity: 96.6132640 + +- temperature: 470.0000000 + free_energy: -26.4078086 + entropy: 159.1482753 + heat_capacity: 96.6394290 + +- temperature: 472.0000000 + free_energy: -26.7265158 + entropy: 159.5586894 + heat_capacity: 96.6652732 + +- temperature: 474.0000000 + free_energy: -27.0460422 + entropy: 159.9674767 + heat_capacity: 96.6908017 + +- temperature: 476.0000000 + free_energy: -27.3663846 + entropy: 160.3746496 + heat_capacity: 96.7160197 + +- temperature: 478.0000000 + free_energy: -27.6875398 + entropy: 160.7802204 + heat_capacity: 96.7409321 + +- temperature: 480.0000000 + free_energy: -28.0095044 + entropy: 161.1842012 + heat_capacity: 96.7655437 + +- temperature: 482.0000000 + free_energy: -28.3322755 + entropy: 161.5866039 + heat_capacity: 96.7898594 + +- temperature: 484.0000000 + free_energy: -28.6558498 + entropy: 161.9874405 + heat_capacity: 96.8138839 + +- temperature: 486.0000000 + free_energy: -28.9802242 + entropy: 162.3867226 + heat_capacity: 96.8376217 + +- temperature: 488.0000000 + free_energy: -29.3053957 + entropy: 162.7844618 + heat_capacity: 96.8610773 + +- temperature: 490.0000000 + free_energy: -29.6313611 + entropy: 163.1806696 + heat_capacity: 96.8842552 + +- temperature: 492.0000000 + free_energy: -29.9581173 + entropy: 163.5753574 + heat_capacity: 96.9071597 + +- temperature: 494.0000000 + free_energy: -30.2856615 + entropy: 163.9685364 + heat_capacity: 96.9297951 + +- temperature: 496.0000000 + free_energy: -30.6139905 + entropy: 164.3602177 + heat_capacity: 96.9521654 + +- temperature: 498.0000000 + free_energy: -30.9431014 + entropy: 164.7504124 + heat_capacity: 96.9742749 + +- temperature: 500.0000000 + free_energy: -31.2729912 + entropy: 165.1391312 + heat_capacity: 96.9961275 + +- temperature: 502.0000000 + free_energy: -31.6036569 + entropy: 165.5263850 + heat_capacity: 97.0177271 + +- temperature: 504.0000000 + free_energy: -31.9350957 + entropy: 165.9121843 + heat_capacity: 97.0390776 + +- temperature: 506.0000000 + free_energy: -32.2673047 + entropy: 166.2965399 + heat_capacity: 97.0601828 + +- temperature: 508.0000000 + free_energy: -32.6002809 + entropy: 166.6794620 + heat_capacity: 97.0810464 + +- temperature: 510.0000000 + free_energy: -32.9340216 + entropy: 167.0609610 + heat_capacity: 97.1016721 + +- temperature: 512.0000000 + free_energy: -33.2685238 + entropy: 167.4410471 + heat_capacity: 97.1220633 + +- temperature: 514.0000000 + free_energy: -33.6037848 + entropy: 167.8197305 + heat_capacity: 97.1422238 + +- temperature: 516.0000000 + free_energy: -33.9398018 + entropy: 168.1970210 + heat_capacity: 97.1621568 + +- temperature: 518.0000000 + free_energy: -34.2765720 + entropy: 168.5729288 + heat_capacity: 97.1818657 + +- temperature: 520.0000000 + free_energy: -34.6140926 + entropy: 168.9474634 + heat_capacity: 97.2013540 + +- temperature: 522.0000000 + free_energy: -34.9523610 + entropy: 169.3206347 + heat_capacity: 97.2206248 + +- temperature: 524.0000000 + free_energy: -35.2913743 + entropy: 169.6924522 + heat_capacity: 97.2396814 + +- temperature: 526.0000000 + free_energy: -35.6311299 + entropy: 170.0629255 + heat_capacity: 97.2585268 + +- temperature: 528.0000000 + free_energy: -35.9716251 + entropy: 170.4320639 + heat_capacity: 97.2771642 + +- temperature: 530.0000000 + free_energy: -36.3128572 + entropy: 170.7998768 + heat_capacity: 97.2955967 + +- temperature: 532.0000000 + free_energy: -36.6548237 + entropy: 171.1663734 + heat_capacity: 97.3138271 + +- temperature: 534.0000000 + free_energy: -36.9975219 + entropy: 171.5315627 + heat_capacity: 97.3318584 + +- temperature: 536.0000000 + free_energy: -37.3409491 + entropy: 171.8954539 + heat_capacity: 97.3496935 + +- temperature: 538.0000000 + free_energy: -37.6851028 + entropy: 172.2580559 + heat_capacity: 97.3673352 + +- temperature: 540.0000000 + free_energy: -38.0299805 + entropy: 172.6193776 + heat_capacity: 97.3847862 + +- temperature: 542.0000000 + free_energy: -38.3755795 + entropy: 172.9794276 + heat_capacity: 97.4020493 + +- temperature: 544.0000000 + free_energy: -38.7218973 + entropy: 173.3382148 + heat_capacity: 97.4191271 + +- temperature: 546.0000000 + free_energy: -39.0689315 + entropy: 173.6957476 + heat_capacity: 97.4360223 + +- temperature: 548.0000000 + free_energy: -39.4166795 + entropy: 174.0520346 + heat_capacity: 97.4527375 + +- temperature: 550.0000000 + free_energy: -39.7651388 + entropy: 174.4070842 + heat_capacity: 97.4692751 + +- temperature: 552.0000000 + free_energy: -40.1143070 + entropy: 174.7609048 + heat_capacity: 97.4856378 + +- temperature: 554.0000000 + free_energy: -40.4641816 + entropy: 175.1135047 + heat_capacity: 97.5018278 + +- temperature: 556.0000000 + free_energy: -40.8147602 + entropy: 175.4648919 + heat_capacity: 97.5178476 + +- temperature: 558.0000000 + free_energy: -41.1660404 + entropy: 175.8150746 + heat_capacity: 97.5336997 + +- temperature: 560.0000000 + free_energy: -41.5180197 + entropy: 176.1640608 + heat_capacity: 97.5493862 + +- temperature: 562.0000000 + free_energy: -41.8706958 + entropy: 176.5118586 + heat_capacity: 97.5649095 + +- temperature: 564.0000000 + free_energy: -42.2240664 + entropy: 176.8584756 + heat_capacity: 97.5802719 + +- temperature: 566.0000000 + free_energy: -42.5781290 + entropy: 177.2039198 + heat_capacity: 97.5954754 + +- temperature: 568.0000000 + free_energy: -42.9328813 + entropy: 177.5481988 + heat_capacity: 97.6105224 + +- temperature: 570.0000000 + free_energy: -43.2883210 + entropy: 177.8913204 + heat_capacity: 97.6254149 + +- temperature: 572.0000000 + free_energy: -43.6444458 + entropy: 178.2332920 + heat_capacity: 97.6401550 + +- temperature: 574.0000000 + free_energy: -44.0012534 + entropy: 178.5741212 + heat_capacity: 97.6547448 + +- temperature: 576.0000000 + free_energy: -44.3587415 + entropy: 178.9138153 + heat_capacity: 97.6691863 + +- temperature: 578.0000000 + free_energy: -44.7169079 + entropy: 179.2523818 + heat_capacity: 97.6834816 + +- temperature: 580.0000000 + free_energy: -45.0757503 + entropy: 179.5898280 + heat_capacity: 97.6976324 + +- temperature: 582.0000000 + free_energy: -45.4352665 + entropy: 179.9261610 + heat_capacity: 97.7116409 + +- temperature: 584.0000000 + free_energy: -45.7954542 + entropy: 180.2613880 + heat_capacity: 97.7255088 + +- temperature: 586.0000000 + free_energy: -46.1563113 + entropy: 180.5955162 + heat_capacity: 97.7392381 + +- temperature: 588.0000000 + free_energy: -46.5178355 + entropy: 180.9285524 + heat_capacity: 97.7528305 + +- temperature: 590.0000000 + free_energy: -46.8800248 + entropy: 181.2605037 + heat_capacity: 97.7662879 + +- temperature: 592.0000000 + free_energy: -47.2428768 + entropy: 181.5913770 + heat_capacity: 97.7796121 + +- temperature: 594.0000000 + free_energy: -47.6063896 + entropy: 181.9211790 + heat_capacity: 97.7928047 + +- temperature: 596.0000000 + free_energy: -47.9705608 + entropy: 182.2499166 + heat_capacity: 97.8058676 + +- temperature: 598.0000000 + free_energy: -48.3353885 + entropy: 182.5775965 + heat_capacity: 97.8188024 + +- temperature: 600.0000000 + free_energy: -48.7008705 + entropy: 182.9042252 + heat_capacity: 97.8316107 + +- temperature: 602.0000000 + free_energy: -49.0670047 + entropy: 183.2298094 + heat_capacity: 97.8442942 + +- temperature: 604.0000000 + free_energy: -49.4337891 + entropy: 183.5543556 + heat_capacity: 97.8568544 + +- temperature: 606.0000000 + free_energy: -49.8012215 + entropy: 183.8778702 + heat_capacity: 97.8692931 + +- temperature: 608.0000000 + free_energy: -50.1692999 + entropy: 184.2003596 + heat_capacity: 97.8816117 + +- temperature: 610.0000000 + free_energy: -50.5380222 + entropy: 184.5218302 + heat_capacity: 97.8938118 + +- temperature: 612.0000000 + free_energy: -50.9073865 + entropy: 184.8422883 + heat_capacity: 97.9058948 + +- temperature: 614.0000000 + free_energy: -51.2773907 + entropy: 185.1617401 + heat_capacity: 97.9178623 + +- temperature: 616.0000000 + free_energy: -51.6480328 + entropy: 185.4801918 + heat_capacity: 97.9297158 + +- temperature: 618.0000000 + free_energy: -52.0193108 + entropy: 185.7976494 + heat_capacity: 97.9414566 + +- temperature: 620.0000000 + free_energy: -52.3912227 + entropy: 186.1141191 + heat_capacity: 97.9530861 + +- temperature: 622.0000000 + free_energy: -52.7637666 + entropy: 186.4296068 + heat_capacity: 97.9646059 + +- temperature: 624.0000000 + free_energy: -53.1369405 + entropy: 186.7441185 + heat_capacity: 97.9760171 + +- temperature: 626.0000000 + free_energy: -53.5107425 + entropy: 187.0576601 + heat_capacity: 97.9873213 + +- temperature: 628.0000000 + free_energy: -53.8851705 + entropy: 187.3702375 + heat_capacity: 97.9985197 + +- temperature: 630.0000000 + free_energy: -54.2602228 + entropy: 187.6818565 + heat_capacity: 98.0096136 + +- temperature: 632.0000000 + free_energy: -54.6358973 + entropy: 187.9925227 + heat_capacity: 98.0206043 + +- temperature: 634.0000000 + free_energy: -55.0121922 + entropy: 188.3022419 + heat_capacity: 98.0314931 + +- temperature: 636.0000000 + free_energy: -55.3891056 + entropy: 188.6110198 + heat_capacity: 98.0422813 + +- temperature: 638.0000000 + free_energy: -55.7666357 + entropy: 188.9188619 + heat_capacity: 98.0529700 + +- temperature: 640.0000000 + free_energy: -56.1447805 + entropy: 189.2257738 + heat_capacity: 98.0635605 + +- temperature: 642.0000000 + free_energy: -56.5235382 + entropy: 189.5317610 + heat_capacity: 98.0740540 + +- temperature: 644.0000000 + free_energy: -56.9029069 + entropy: 189.8368289 + heat_capacity: 98.0844516 + +- temperature: 646.0000000 + free_energy: -57.2828849 + entropy: 190.1409830 + heat_capacity: 98.0947545 + +- temperature: 648.0000000 + free_energy: -57.6634702 + entropy: 190.4442285 + heat_capacity: 98.1049639 + +- temperature: 650.0000000 + free_energy: -58.0446612 + entropy: 190.7465709 + heat_capacity: 98.1150809 + +- temperature: 652.0000000 + free_energy: -58.4264559 + entropy: 191.0480154 + heat_capacity: 98.1251066 + +- temperature: 654.0000000 + free_energy: -58.8088526 + entropy: 191.3485672 + heat_capacity: 98.1350420 + +- temperature: 656.0000000 + free_energy: -59.1918496 + entropy: 191.6482314 + heat_capacity: 98.1448883 + +- temperature: 658.0000000 + free_energy: -59.5754450 + entropy: 191.9470133 + heat_capacity: 98.1546464 + +- temperature: 660.0000000 + free_energy: -59.9596371 + entropy: 192.2449179 + heat_capacity: 98.1643176 + +- temperature: 662.0000000 + free_energy: -60.3444241 + entropy: 192.5419503 + heat_capacity: 98.1739027 + +- temperature: 664.0000000 + free_energy: -60.7298043 + entropy: 192.8381154 + heat_capacity: 98.1834028 + +- temperature: 666.0000000 + free_energy: -61.1157760 + entropy: 193.1334182 + heat_capacity: 98.1928188 + +- temperature: 668.0000000 + free_energy: -61.5023374 + entropy: 193.4278636 + heat_capacity: 98.2021519 + +- temperature: 670.0000000 + free_energy: -61.8894868 + entropy: 193.7214566 + heat_capacity: 98.2114029 + +- temperature: 672.0000000 + free_energy: -62.2772226 + entropy: 194.0142020 + heat_capacity: 98.2205728 + +- temperature: 674.0000000 + free_energy: -62.6655431 + entropy: 194.3061045 + heat_capacity: 98.2296625 + +- temperature: 676.0000000 + free_energy: -63.0544465 + entropy: 194.5971689 + heat_capacity: 98.2386730 + +- temperature: 678.0000000 + free_energy: -63.4439312 + entropy: 194.8874000 + heat_capacity: 98.2476052 + +- temperature: 680.0000000 + free_energy: -63.8339956 + entropy: 195.1768024 + heat_capacity: 98.2564599 + +- temperature: 682.0000000 + free_energy: -64.2246379 + entropy: 195.4653807 + heat_capacity: 98.2652381 + +- temperature: 684.0000000 + free_energy: -64.6158565 + entropy: 195.7531396 + heat_capacity: 98.2739407 + +- temperature: 686.0000000 + free_energy: -65.0076499 + entropy: 196.0400836 + heat_capacity: 98.2825685 + +- temperature: 688.0000000 + free_energy: -65.4000163 + entropy: 196.3262173 + heat_capacity: 98.2911223 + +- temperature: 690.0000000 + free_energy: -65.7929542 + entropy: 196.6115451 + heat_capacity: 98.2996031 + +- temperature: 692.0000000 + free_energy: -66.1864620 + entropy: 196.8960716 + heat_capacity: 98.3080115 + +- temperature: 694.0000000 + free_energy: -66.5805380 + entropy: 197.1798010 + heat_capacity: 98.3163485 + +- temperature: 696.0000000 + free_energy: -66.9751806 + entropy: 197.4627378 + heat_capacity: 98.3246148 + +- temperature: 698.0000000 + free_energy: -67.3703884 + entropy: 197.7448864 + heat_capacity: 98.3328113 + +- temperature: 700.0000000 + free_energy: -67.7661597 + entropy: 198.0262511 + heat_capacity: 98.3409387 + +- temperature: 702.0000000 + free_energy: -68.1624929 + entropy: 198.3068361 + heat_capacity: 98.3489978 + +- temperature: 704.0000000 + free_energy: -68.5593865 + entropy: 198.5866456 + heat_capacity: 98.3569894 + +- temperature: 706.0000000 + free_energy: -68.9568390 + entropy: 198.8656840 + heat_capacity: 98.3649141 + +- temperature: 708.0000000 + free_energy: -69.3548487 + entropy: 199.1439553 + heat_capacity: 98.3727728 + +- temperature: 710.0000000 + free_energy: -69.7534143 + entropy: 199.4214638 + heat_capacity: 98.3805662 + +- temperature: 712.0000000 + free_energy: -70.1525341 + entropy: 199.6982134 + heat_capacity: 98.3882949 + +- temperature: 714.0000000 + free_energy: -70.5522066 + entropy: 199.9742083 + heat_capacity: 98.3959598 + +- temperature: 716.0000000 + free_energy: -70.9524304 + entropy: 200.2494526 + heat_capacity: 98.4035614 + +- temperature: 718.0000000 + free_energy: -71.3532039 + entropy: 200.5239502 + heat_capacity: 98.4111005 + +- temperature: 720.0000000 + free_energy: -71.7545257 + entropy: 200.7977052 + heat_capacity: 98.4185778 + +- temperature: 722.0000000 + free_energy: -72.1563943 + entropy: 201.0707214 + heat_capacity: 98.4259940 + +- temperature: 724.0000000 + free_energy: -72.5588081 + entropy: 201.3430029 + heat_capacity: 98.4333497 + +- temperature: 726.0000000 + free_energy: -72.9617658 + entropy: 201.6145534 + heat_capacity: 98.4406455 + +- temperature: 728.0000000 + free_energy: -73.3652658 + entropy: 201.8853768 + heat_capacity: 98.4478821 + +- temperature: 730.0000000 + free_energy: -73.7693068 + entropy: 202.1554771 + heat_capacity: 98.4550601 + +- temperature: 732.0000000 + free_energy: -74.1738873 + entropy: 202.4248579 + heat_capacity: 98.4621803 + +- temperature: 734.0000000 + free_energy: -74.5790058 + entropy: 202.6935230 + heat_capacity: 98.4692431 + +- temperature: 736.0000000 + free_energy: -74.9846609 + entropy: 202.9614763 + heat_capacity: 98.4762492 + +- temperature: 738.0000000 + free_energy: -75.3908512 + entropy: 203.2287213 + heat_capacity: 98.4831992 + +- temperature: 740.0000000 + free_energy: -75.7975753 + entropy: 203.4952618 + heat_capacity: 98.4900937 + +- temperature: 742.0000000 + free_energy: -76.2048318 + entropy: 203.7611014 + heat_capacity: 98.4969333 + +- temperature: 744.0000000 + free_energy: -76.6126192 + entropy: 204.0262437 + heat_capacity: 98.5037186 + +- temperature: 746.0000000 + free_energy: -77.0209363 + entropy: 204.2906925 + heat_capacity: 98.5104501 + +- temperature: 748.0000000 + free_energy: -77.4297815 + entropy: 204.5544511 + heat_capacity: 98.5171284 + +- temperature: 750.0000000 + free_energy: -77.8391536 + entropy: 204.8175232 + heat_capacity: 98.5237540 + +- temperature: 752.0000000 + free_energy: -78.2490512 + entropy: 205.0799123 + heat_capacity: 98.5303276 + +- temperature: 754.0000000 + free_energy: -78.6594728 + entropy: 205.3416218 + heat_capacity: 98.5368496 + +- temperature: 756.0000000 + free_energy: -79.0704172 + entropy: 205.6026553 + heat_capacity: 98.5433206 + +- temperature: 758.0000000 + free_energy: -79.4818830 + entropy: 205.8630162 + heat_capacity: 98.5497411 + +- temperature: 760.0000000 + free_energy: -79.8938688 + entropy: 206.1227079 + heat_capacity: 98.5561117 + +- temperature: 762.0000000 + free_energy: -80.3063734 + entropy: 206.3817337 + heat_capacity: 98.5624328 + +- temperature: 764.0000000 + free_energy: -80.7193953 + entropy: 206.6400971 + heat_capacity: 98.5687050 + +- temperature: 766.0000000 + free_energy: -81.1329333 + entropy: 206.8978013 + heat_capacity: 98.5749287 + +- temperature: 768.0000000 + free_energy: -81.5469861 + entropy: 207.1548498 + heat_capacity: 98.5811045 + +- temperature: 770.0000000 + free_energy: -81.9615523 + entropy: 207.4112457 + heat_capacity: 98.5872328 + +- temperature: 772.0000000 + free_energy: -82.3766307 + entropy: 207.6669923 + heat_capacity: 98.5933142 + +- temperature: 774.0000000 + free_energy: -82.7922198 + entropy: 207.9220929 + heat_capacity: 98.5993491 + +- temperature: 776.0000000 + free_energy: -83.2083186 + entropy: 208.1765508 + heat_capacity: 98.6053380 + +- temperature: 778.0000000 + free_energy: -83.6249256 + entropy: 208.4303689 + heat_capacity: 98.6112813 + +- temperature: 780.0000000 + free_energy: -84.0420396 + entropy: 208.6835507 + heat_capacity: 98.6171795 + +- temperature: 782.0000000 + free_energy: -84.4596594 + entropy: 208.9360991 + heat_capacity: 98.6230331 + +- temperature: 784.0000000 + free_energy: -84.8777836 + entropy: 209.1880174 + heat_capacity: 98.6288424 + +- temperature: 786.0000000 + free_energy: -85.2964111 + entropy: 209.4393085 + heat_capacity: 98.6346081 + +- temperature: 788.0000000 + free_energy: -85.7155404 + entropy: 209.6899757 + heat_capacity: 98.6403304 + +- temperature: 790.0000000 + free_energy: -86.1351705 + entropy: 209.9400219 + heat_capacity: 98.6460098 + +- temperature: 792.0000000 + free_energy: -86.5553001 + entropy: 210.1894501 + heat_capacity: 98.6516468 + +- temperature: 794.0000000 + free_energy: -86.9759279 + entropy: 210.4382635 + heat_capacity: 98.6572418 + +- temperature: 796.0000000 + free_energy: -87.3970528 + entropy: 210.6864650 + heat_capacity: 98.6627951 + +- temperature: 798.0000000 + free_energy: -87.8186734 + entropy: 210.9340574 + heat_capacity: 98.6683072 + +- temperature: 800.0000000 + free_energy: -88.2407886 + entropy: 211.1810439 + heat_capacity: 98.6737785 + +- temperature: 802.0000000 + free_energy: -88.6633972 + entropy: 211.4274273 + heat_capacity: 98.6792094 + +- temperature: 804.0000000 + free_energy: -89.0864979 + entropy: 211.6732105 + heat_capacity: 98.6846003 + +- temperature: 806.0000000 + free_energy: -89.5100896 + entropy: 211.9183964 + heat_capacity: 98.6899516 + +- temperature: 808.0000000 + free_energy: -89.9341711 + entropy: 212.1629879 + heat_capacity: 98.6952637 + +- temperature: 810.0000000 + free_energy: -90.3587412 + entropy: 212.4069878 + heat_capacity: 98.7005369 + +- temperature: 812.0000000 + free_energy: -90.7837986 + entropy: 212.6503989 + heat_capacity: 98.7057716 + +- temperature: 814.0000000 + free_energy: -91.2093424 + entropy: 212.8932240 + heat_capacity: 98.7109682 + +- temperature: 816.0000000 + free_energy: -91.6353712 + entropy: 213.1354660 + heat_capacity: 98.7161271 + +- temperature: 818.0000000 + free_energy: -92.0618838 + entropy: 213.3771275 + heat_capacity: 98.7212487 + +- temperature: 820.0000000 + free_energy: -92.4888793 + entropy: 213.6182114 + heat_capacity: 98.7263332 + +- temperature: 822.0000000 + free_energy: -92.9163563 + entropy: 213.8587203 + heat_capacity: 98.7313811 + +- temperature: 824.0000000 + free_energy: -93.3443138 + entropy: 214.0986570 + heat_capacity: 98.7363926 + +- temperature: 826.0000000 + free_energy: -93.7727506 + entropy: 214.3380241 + heat_capacity: 98.7413682 + +- temperature: 828.0000000 + free_energy: -94.2016655 + entropy: 214.5768243 + heat_capacity: 98.7463082 + +- temperature: 830.0000000 + free_energy: -94.6310575 + entropy: 214.8150603 + heat_capacity: 98.7512129 + +- temperature: 832.0000000 + free_energy: -95.0609254 + entropy: 215.0527346 + heat_capacity: 98.7560827 + +- temperature: 834.0000000 + free_energy: -95.4912680 + entropy: 215.2898500 + heat_capacity: 98.7609178 + +- temperature: 836.0000000 + free_energy: -95.9220844 + entropy: 215.5264090 + heat_capacity: 98.7657187 + +- temperature: 838.0000000 + free_energy: -96.3533733 + entropy: 215.7624141 + heat_capacity: 98.7704856 + +- temperature: 840.0000000 + free_energy: -96.7851337 + entropy: 215.9978680 + heat_capacity: 98.7752189 + +- temperature: 842.0000000 + free_energy: -97.2173644 + entropy: 216.2327731 + heat_capacity: 98.7799188 + +- temperature: 844.0000000 + free_energy: -97.6500644 + entropy: 216.4671321 + heat_capacity: 98.7845857 + +- temperature: 846.0000000 + free_energy: -98.0832326 + entropy: 216.7009474 + heat_capacity: 98.7892199 + +- temperature: 848.0000000 + free_energy: -98.5168678 + entropy: 216.9342214 + heat_capacity: 98.7938217 + +- temperature: 850.0000000 + free_energy: -98.9509691 + entropy: 217.1669568 + heat_capacity: 98.7983914 + +- temperature: 852.0000000 + free_energy: -99.3855353 + entropy: 217.3991558 + heat_capacity: 98.8029292 + +- temperature: 854.0000000 + free_energy: -99.8205654 + entropy: 217.6308211 + heat_capacity: 98.8074356 + +- temperature: 856.0000000 + free_energy: -100.2560582 + entropy: 217.8619549 + heat_capacity: 98.8119107 + +- temperature: 858.0000000 + free_energy: -100.6920128 + entropy: 218.0925598 + heat_capacity: 98.8163549 + +- temperature: 860.0000000 + free_energy: -101.1284281 + entropy: 218.3226380 + heat_capacity: 98.8207684 + +- temperature: 862.0000000 + free_energy: -101.5653030 + entropy: 218.5521921 + heat_capacity: 98.8251516 + +- temperature: 864.0000000 + free_energy: -102.0026365 + entropy: 218.7812242 + heat_capacity: 98.8295047 + +- temperature: 866.0000000 + free_energy: -102.4404276 + entropy: 219.0097369 + heat_capacity: 98.8338279 + +- temperature: 868.0000000 + free_energy: -102.8786751 + entropy: 219.2377323 + heat_capacity: 98.8381216 + +- temperature: 870.0000000 + free_energy: -103.3173782 + entropy: 219.4652128 + heat_capacity: 98.8423860 + +- temperature: 872.0000000 + free_energy: -103.7565357 + entropy: 219.6921808 + heat_capacity: 98.8466214 + +- temperature: 874.0000000 + free_energy: -104.1961466 + entropy: 219.9186385 + heat_capacity: 98.8508280 + +- temperature: 876.0000000 + free_energy: -104.6362099 + entropy: 220.1445881 + heat_capacity: 98.8550062 + +- temperature: 878.0000000 + free_energy: -105.0767246 + entropy: 220.3700319 + heat_capacity: 98.8591561 + +- temperature: 880.0000000 + free_energy: -105.5176897 + entropy: 220.5949722 + heat_capacity: 98.8632780 + +- temperature: 882.0000000 + free_energy: -105.9591041 + entropy: 220.8194112 + heat_capacity: 98.8673722 + +- temperature: 884.0000000 + free_energy: -106.4009670 + entropy: 221.0433511 + heat_capacity: 98.8714388 + +- temperature: 886.0000000 + free_energy: -106.8432772 + entropy: 221.2667940 + heat_capacity: 98.8754783 + +- temperature: 888.0000000 + free_energy: -107.2860338 + entropy: 221.4897422 + heat_capacity: 98.8794907 + +- temperature: 890.0000000 + free_energy: -107.7292358 + entropy: 221.7121978 + heat_capacity: 98.8834764 + +- temperature: 892.0000000 + free_energy: -108.1728823 + entropy: 221.9341630 + heat_capacity: 98.8874355 + +- temperature: 894.0000000 + free_energy: -108.6169722 + entropy: 222.1556400 + heat_capacity: 98.8913684 + +- temperature: 896.0000000 + free_energy: -109.0615045 + entropy: 222.3766307 + heat_capacity: 98.8952752 + +- temperature: 898.0000000 + free_energy: -109.5064784 + entropy: 222.5971374 + heat_capacity: 98.8991561 + +- temperature: 900.0000000 + free_energy: -109.9518928 + entropy: 222.8171622 + heat_capacity: 98.9030115 + +- temperature: 902.0000000 + free_energy: -110.3977467 + entropy: 223.0367071 + heat_capacity: 98.9068415 + +- temperature: 904.0000000 + free_energy: -110.8440393 + entropy: 223.2557741 + heat_capacity: 98.9106463 + +- temperature: 906.0000000 + free_energy: -111.2907695 + entropy: 223.4743655 + heat_capacity: 98.9144262 + +- temperature: 908.0000000 + free_energy: -111.7379364 + entropy: 223.6924831 + heat_capacity: 98.9181814 + +- temperature: 910.0000000 + free_energy: -112.1855391 + entropy: 223.9101291 + heat_capacity: 98.9219120 + +- temperature: 912.0000000 + free_energy: -112.6335766 + entropy: 224.1273054 + heat_capacity: 98.9256184 + +- temperature: 914.0000000 + free_energy: -113.0820480 + entropy: 224.3440140 + heat_capacity: 98.9293007 + +- temperature: 916.0000000 + free_energy: -113.5309524 + entropy: 224.5602570 + heat_capacity: 98.9329591 + +- temperature: 918.0000000 + free_energy: -113.9802887 + entropy: 224.7760363 + heat_capacity: 98.9365938 + +- temperature: 920.0000000 + free_energy: -114.4300562 + entropy: 224.9913539 + heat_capacity: 98.9402050 + +- temperature: 922.0000000 + free_energy: -114.8802538 + entropy: 225.2062118 + heat_capacity: 98.9437930 + +- temperature: 924.0000000 + free_energy: -115.3308807 + entropy: 225.4206118 + heat_capacity: 98.9473580 + +- temperature: 926.0000000 + free_energy: -115.7819360 + entropy: 225.6345560 + heat_capacity: 98.9509000 + +- temperature: 928.0000000 + free_energy: -116.2334187 + entropy: 225.8480462 + heat_capacity: 98.9544194 + +- temperature: 930.0000000 + free_energy: -116.6853279 + entropy: 226.0610843 + heat_capacity: 98.9579163 + +- temperature: 932.0000000 + free_energy: -117.1376627 + entropy: 226.2736722 + heat_capacity: 98.9613909 + +- temperature: 934.0000000 + free_energy: -117.5904223 + entropy: 226.4858119 + heat_capacity: 98.9648434 + +- temperature: 936.0000000 + free_energy: -118.0436056 + entropy: 226.6975052 + heat_capacity: 98.9682740 + +- temperature: 938.0000000 + free_energy: -118.4972120 + entropy: 226.9087539 + heat_capacity: 98.9716828 + +- temperature: 940.0000000 + free_energy: -118.9512404 + entropy: 227.1195599 + heat_capacity: 98.9750701 + +- temperature: 942.0000000 + free_energy: -119.4056899 + entropy: 227.3299250 + heat_capacity: 98.9784360 + +- temperature: 944.0000000 + free_energy: -119.8605598 + entropy: 227.5398511 + heat_capacity: 98.9817808 + +- temperature: 946.0000000 + free_energy: -120.3158490 + entropy: 227.7493399 + heat_capacity: 98.9851045 + +- temperature: 948.0000000 + free_energy: -120.7715568 + entropy: 227.9583933 + heat_capacity: 98.9884074 + +- temperature: 950.0000000 + free_energy: -121.2276823 + entropy: 228.1670131 + heat_capacity: 98.9916896 + +- temperature: 952.0000000 + free_energy: -121.6842246 + entropy: 228.3752010 + heat_capacity: 98.9949514 + +- temperature: 954.0000000 + free_energy: -122.1411828 + entropy: 228.5829589 + heat_capacity: 98.9981928 + +- temperature: 956.0000000 + free_energy: -122.5985562 + entropy: 228.7902884 + heat_capacity: 99.0014140 + +- temperature: 958.0000000 + free_energy: -123.0563437 + entropy: 228.9971913 + heat_capacity: 99.0046153 + +- temperature: 960.0000000 + free_energy: -123.5145446 + entropy: 229.2036694 + heat_capacity: 99.0077967 + +- temperature: 962.0000000 + free_energy: -123.9731581 + entropy: 229.4097244 + heat_capacity: 99.0109585 + +- temperature: 964.0000000 + free_energy: -124.4321833 + entropy: 229.6153579 + heat_capacity: 99.0141008 + +- temperature: 966.0000000 + free_energy: -124.8916193 + entropy: 229.8205718 + heat_capacity: 99.0172237 + +- temperature: 968.0000000 + free_energy: -125.3514653 + entropy: 230.0253677 + heat_capacity: 99.0203275 + +- temperature: 970.0000000 + free_energy: -125.8117204 + entropy: 230.2297473 + heat_capacity: 99.0234122 + +- temperature: 972.0000000 + free_energy: -126.2723840 + entropy: 230.4337122 + heat_capacity: 99.0264781 + +- temperature: 974.0000000 + free_energy: -126.7334550 + entropy: 230.6372642 + heat_capacity: 99.0295252 + +- temperature: 976.0000000 + free_energy: -127.1949328 + entropy: 230.8404049 + heat_capacity: 99.0325538 + +- temperature: 978.0000000 + free_energy: -127.6568164 + entropy: 231.0431359 + heat_capacity: 99.0355640 + +- temperature: 980.0000000 + free_energy: -128.1191050 + entropy: 231.2454589 + heat_capacity: 99.0385559 + +- temperature: 982.0000000 + free_energy: -128.5817979 + entropy: 231.4473754 + heat_capacity: 99.0415297 + +- temperature: 984.0000000 + free_energy: -129.0448943 + entropy: 231.6488872 + heat_capacity: 99.0444855 + +- temperature: 986.0000000 + free_energy: -129.5083932 + entropy: 231.8499958 + heat_capacity: 99.0474235 + +- temperature: 988.0000000 + free_energy: -129.9722940 + entropy: 232.0507029 + heat_capacity: 99.0503438 + +- temperature: 990.0000000 + free_energy: -130.4365958 + entropy: 232.2510099 + heat_capacity: 99.0532465 + +- temperature: 992.0000000 + free_energy: -130.9012978 + entropy: 232.4509185 + heat_capacity: 99.0561319 + +- temperature: 994.0000000 + free_energy: -131.3663992 + entropy: 232.6504303 + heat_capacity: 99.0589999 + +- temperature: 996.0000000 + free_energy: -131.8318992 + entropy: 232.8495468 + heat_capacity: 99.0618509 + +- temperature: 998.0000000 + free_energy: -132.2977971 + entropy: 233.0482696 + heat_capacity: 99.0646848 + +- temperature: 1000.0000000 + free_energy: -132.7640920 + entropy: 233.2466002 + heat_capacity: 99.0675019 + +- temperature: 1002.0000000 + free_energy: -133.2307832 + entropy: 233.4445401 + heat_capacity: 99.0703023 + +- temperature: 1004.0000000 + free_energy: -133.6978699 + entropy: 233.6420909 + heat_capacity: 99.0730861 + +- temperature: 1006.0000000 + free_energy: -134.1653513 + entropy: 233.8392541 + heat_capacity: 99.0758534 + +- temperature: 1008.0000000 + free_energy: -134.6332267 + entropy: 234.0360312 + heat_capacity: 99.0786044 + +- temperature: 1010.0000000 + free_energy: -135.1014952 + entropy: 234.2324236 + heat_capacity: 99.0813392 + +- temperature: 1012.0000000 + free_energy: -135.5701561 + entropy: 234.4284330 + heat_capacity: 99.0840579 + +- temperature: 1014.0000000 + free_energy: -136.0392087 + entropy: 234.6240607 + heat_capacity: 99.0867606 + +- temperature: 1016.0000000 + free_energy: -136.5086521 + entropy: 234.8193083 + heat_capacity: 99.0894475 + +- temperature: 1018.0000000 + free_energy: -136.9784857 + entropy: 235.0141772 + heat_capacity: 99.0921187 + +- temperature: 1020.0000000 + free_energy: -137.4487086 + entropy: 235.2086688 + heat_capacity: 99.0947744 + +- temperature: 1022.0000000 + free_energy: -137.9193201 + entropy: 235.4027846 + heat_capacity: 99.0974145 + +- temperature: 1024.0000000 + free_energy: -138.3903195 + entropy: 235.5965261 + heat_capacity: 99.1000394 + +- temperature: 1026.0000000 + free_energy: -138.8617059 + entropy: 235.7898946 + heat_capacity: 99.1026490 + +- temperature: 1028.0000000 + free_energy: -139.3334788 + entropy: 235.9828916 + heat_capacity: 99.1052434 + +- temperature: 1030.0000000 + free_energy: -139.8056373 + entropy: 236.1755186 + heat_capacity: 99.1078229 + +- temperature: 1032.0000000 + free_energy: -140.2781806 + entropy: 236.3677769 + heat_capacity: 99.1103876 + +- temperature: 1034.0000000 + free_energy: -140.7511081 + entropy: 236.5596678 + heat_capacity: 99.1129374 + +- temperature: 1036.0000000 + free_energy: -141.2244190 + entropy: 236.7511929 + heat_capacity: 99.1154726 + +- temperature: 1038.0000000 + free_energy: -141.6981127 + entropy: 236.9423535 + heat_capacity: 99.1179933 + +- temperature: 1040.0000000 + free_energy: -142.1721882 + entropy: 237.1331510 + heat_capacity: 99.1204995 + +- temperature: 1042.0000000 + free_energy: -142.6466450 + entropy: 237.3235867 + heat_capacity: 99.1229915 + +- temperature: 1044.0000000 + free_energy: -143.1214823 + entropy: 237.5136620 + heat_capacity: 99.1254692 + +- temperature: 1046.0000000 + free_energy: -143.5966994 + entropy: 237.7033782 + heat_capacity: 99.1279328 + +- temperature: 1048.0000000 + free_energy: -144.0722956 + entropy: 237.8927367 + heat_capacity: 99.1303824 + +- temperature: 1050.0000000 + free_energy: -144.5482701 + entropy: 238.0817389 + heat_capacity: 99.1328182 + +- temperature: 1052.0000000 + free_energy: -145.0246223 + entropy: 238.2703860 + heat_capacity: 99.1352401 + +- temperature: 1054.0000000 + free_energy: -145.5013514 + entropy: 238.4586794 + heat_capacity: 99.1376484 + +- temperature: 1056.0000000 + free_energy: -145.9784568 + entropy: 238.6466204 + heat_capacity: 99.1400431 + +- temperature: 1058.0000000 + free_energy: -146.4559377 + entropy: 238.8342103 + heat_capacity: 99.1424243 + +- temperature: 1060.0000000 + free_energy: -146.9337934 + entropy: 239.0214504 + heat_capacity: 99.1447921 + +- temperature: 1062.0000000 + free_energy: -147.4120233 + entropy: 239.2083420 + heat_capacity: 99.1471467 + +- temperature: 1064.0000000 + free_energy: -147.8906265 + entropy: 239.3948864 + heat_capacity: 99.1494881 + +- temperature: 1066.0000000 + free_energy: -148.3696026 + entropy: 239.5810849 + heat_capacity: 99.1518164 + +- temperature: 1068.0000000 + free_energy: -148.8489507 + entropy: 239.7669387 + heat_capacity: 99.1541317 + +- temperature: 1070.0000000 + free_energy: -149.3286701 + entropy: 239.9524491 + heat_capacity: 99.1564341 + +- temperature: 1072.0000000 + free_energy: -149.8087602 + entropy: 240.1376173 + heat_capacity: 99.1587238 + +- temperature: 1074.0000000 + free_energy: -150.2892203 + entropy: 240.3224447 + heat_capacity: 99.1610007 + +- temperature: 1076.0000000 + free_energy: -150.7700498 + entropy: 240.5069325 + heat_capacity: 99.1632651 + +- temperature: 1078.0000000 + free_energy: -151.2512478 + entropy: 240.6910818 + heat_capacity: 99.1655169 + +- temperature: 1080.0000000 + free_energy: -151.7328139 + entropy: 240.8748940 + heat_capacity: 99.1677564 + +- temperature: 1082.0000000 + free_energy: -152.2147472 + entropy: 241.0583702 + heat_capacity: 99.1699835 + +- temperature: 1084.0000000 + free_energy: -152.6970471 + entropy: 241.2415117 + heat_capacity: 99.1721983 + +- temperature: 1086.0000000 + free_energy: -153.1797130 + entropy: 241.4243197 + heat_capacity: 99.1744010 + +- temperature: 1088.0000000 + free_energy: -153.6627442 + entropy: 241.6067954 + heat_capacity: 99.1765917 + +- temperature: 1090.0000000 + free_energy: -154.1461400 + entropy: 241.7889399 + heat_capacity: 99.1787704 + +- temperature: 1092.0000000 + free_energy: -154.6298997 + entropy: 241.9707545 + heat_capacity: 99.1809372 + +- temperature: 1094.0000000 + free_energy: -155.1140228 + entropy: 242.1522404 + heat_capacity: 99.1830922 + +- temperature: 1096.0000000 + free_energy: -155.5985085 + entropy: 242.3333988 + heat_capacity: 99.1852355 + +- temperature: 1098.0000000 + free_energy: -156.0833562 + entropy: 242.5142307 + heat_capacity: 99.1873671 + +- temperature: 1100.0000000 + free_energy: -156.5685652 + entropy: 242.6947375 + heat_capacity: 99.1894873 + +- temperature: 1102.0000000 + free_energy: -157.0541349 + entropy: 242.8749202 + heat_capacity: 99.1915959 + +- temperature: 1104.0000000 + free_energy: -157.5400646 + entropy: 243.0547800 + heat_capacity: 99.1936932 + +- temperature: 1106.0000000 + free_energy: -158.0263538 + entropy: 243.2343180 + heat_capacity: 99.1957792 + +- temperature: 1108.0000000 + free_energy: -158.5130017 + entropy: 243.4135354 + heat_capacity: 99.1978539 + +- temperature: 1110.0000000 + free_energy: -159.0000077 + entropy: 243.5924334 + heat_capacity: 99.1999176 + +- temperature: 1112.0000000 + free_energy: -159.4873712 + entropy: 243.7710130 + heat_capacity: 99.2019701 + +- temperature: 1114.0000000 + free_energy: -159.9750916 + entropy: 243.9492754 + heat_capacity: 99.2040117 + +- temperature: 1116.0000000 + free_energy: -160.4631681 + entropy: 244.1272216 + heat_capacity: 99.2060424 + +- temperature: 1118.0000000 + free_energy: -160.9516002 + entropy: 244.3048529 + heat_capacity: 99.2080623 + +- temperature: 1120.0000000 + free_energy: -161.4403873 + entropy: 244.4821704 + heat_capacity: 99.2100714 + +- temperature: 1122.0000000 + free_energy: -161.9295287 + entropy: 244.6591750 + heat_capacity: 99.2120699 + +- temperature: 1124.0000000 + free_energy: -162.4190238 + entropy: 244.8358679 + heat_capacity: 99.2140577 + +- temperature: 1126.0000000 + free_energy: -162.9088720 + entropy: 245.0122503 + heat_capacity: 99.2160351 + +- temperature: 1128.0000000 + free_energy: -163.3990726 + entropy: 245.1883231 + heat_capacity: 99.2180020 + +- temperature: 1130.0000000 + free_energy: -163.8896251 + entropy: 245.3640875 + heat_capacity: 99.2199585 + +- temperature: 1132.0000000 + free_energy: -164.3805288 + entropy: 245.5395446 + heat_capacity: 99.2219047 + +- temperature: 1134.0000000 + free_energy: -164.8717830 + entropy: 245.7146953 + heat_capacity: 99.2238407 + +- temperature: 1136.0000000 + free_energy: -165.3633873 + entropy: 245.8895408 + heat_capacity: 99.2257665 + +- temperature: 1138.0000000 + free_energy: -165.8553410 + entropy: 246.0640822 + heat_capacity: 99.2276823 + +- temperature: 1140.0000000 + free_energy: -166.3476435 + entropy: 246.2383204 + heat_capacity: 99.2295880 + +- temperature: 1142.0000000 + free_energy: -166.8402941 + entropy: 246.4122565 + heat_capacity: 99.2314838 + +- temperature: 1144.0000000 + free_energy: -167.3332923 + entropy: 246.5858916 + heat_capacity: 99.2333697 + +- temperature: 1146.0000000 + free_energy: -167.8266375 + entropy: 246.7592267 + heat_capacity: 99.2352458 + +- temperature: 1148.0000000 + free_energy: -168.3203290 + entropy: 246.9322628 + heat_capacity: 99.2371122 + +- temperature: 1150.0000000 + free_energy: -168.8143663 + entropy: 247.1050009 + heat_capacity: 99.2389689 + +- temperature: 1152.0000000 + free_energy: -169.3087488 + entropy: 247.2774421 + heat_capacity: 99.2408160 + +- temperature: 1154.0000000 + free_energy: -169.8034759 + entropy: 247.4495874 + heat_capacity: 99.2426535 + +- temperature: 1156.0000000 + free_energy: -170.2985469 + entropy: 247.6214378 + heat_capacity: 99.2444816 + +- temperature: 1158.0000000 + free_energy: -170.7939614 + entropy: 247.7929943 + heat_capacity: 99.2463002 + +- temperature: 1160.0000000 + free_energy: -171.2897187 + entropy: 247.9642578 + heat_capacity: 99.2481095 + +- temperature: 1162.0000000 + free_energy: -171.7858183 + entropy: 248.1352295 + heat_capacity: 99.2499096 + +- temperature: 1164.0000000 + free_energy: -172.2822595 + entropy: 248.3059102 + heat_capacity: 99.2517004 + +- temperature: 1166.0000000 + free_energy: -172.7790417 + entropy: 248.4763009 + heat_capacity: 99.2534820 + +- temperature: 1168.0000000 + free_energy: -173.2761645 + entropy: 248.6464027 + heat_capacity: 99.2552546 + +- temperature: 1170.0000000 + free_energy: -173.7736271 + entropy: 248.8162165 + heat_capacity: 99.2570181 + +- temperature: 1172.0000000 + free_energy: -174.2714291 + entropy: 248.9857433 + heat_capacity: 99.2587727 + +- temperature: 1174.0000000 + free_energy: -174.7695699 + entropy: 249.1549840 + heat_capacity: 99.2605183 + +- temperature: 1176.0000000 + free_energy: -175.2680489 + entropy: 249.3239396 + heat_capacity: 99.2622551 + +- temperature: 1178.0000000 + free_energy: -175.7668655 + entropy: 249.4926110 + heat_capacity: 99.2639831 + +- temperature: 1180.0000000 + free_energy: -176.2660191 + entropy: 249.6609993 + heat_capacity: 99.2657024 + +- temperature: 1182.0000000 + free_energy: -176.7655093 + entropy: 249.8291052 + heat_capacity: 99.2674130 + +- temperature: 1184.0000000 + free_energy: -177.2653354 + entropy: 249.9969299 + heat_capacity: 99.2691150 + +- temperature: 1186.0000000 + free_energy: -177.7654968 + entropy: 250.1644742 + heat_capacity: 99.2708084 + +- temperature: 1188.0000000 + free_energy: -178.2659931 + entropy: 250.3317390 + heat_capacity: 99.2724933 + +- temperature: 1190.0000000 + free_energy: -178.7668236 + entropy: 250.4987253 + heat_capacity: 99.2741698 + +- temperature: 1192.0000000 + free_energy: -179.2679878 + entropy: 250.6654340 + heat_capacity: 99.2758379 + +- temperature: 1194.0000000 + free_energy: -179.7694851 + entropy: 250.8318660 + heat_capacity: 99.2774977 + +- temperature: 1196.0000000 + free_energy: -180.2713151 + entropy: 250.9980222 + heat_capacity: 99.2791492 + +- temperature: 1198.0000000 + free_energy: -180.7734771 + entropy: 251.1639036 + heat_capacity: 99.2807924 + +- temperature: 1200.0000000 + free_energy: -181.2759705 + entropy: 251.3295110 + heat_capacity: 99.2824276 + +- temperature: 1202.0000000 + free_energy: -181.7787949 + entropy: 251.4948453 + heat_capacity: 99.2840545 + +- temperature: 1204.0000000 + free_energy: -182.2819497 + entropy: 251.6599075 + heat_capacity: 99.2856735 + +- temperature: 1206.0000000 + free_energy: -182.7854344 + entropy: 251.8246984 + heat_capacity: 99.2872844 + +- temperature: 1208.0000000 + free_energy: -183.2892483 + entropy: 251.9892188 + heat_capacity: 99.2888874 + +- temperature: 1210.0000000 + free_energy: -183.7933911 + entropy: 252.1534698 + heat_capacity: 99.2904825 + +- temperature: 1212.0000000 + free_energy: -184.2978620 + entropy: 252.3174521 + heat_capacity: 99.2920697 + +- temperature: 1214.0000000 + free_energy: -184.8026607 + entropy: 252.4811667 + heat_capacity: 99.2936491 + +- temperature: 1216.0000000 + free_energy: -185.3077865 + entropy: 252.6446144 + heat_capacity: 99.2952208 + +- temperature: 1218.0000000 + free_energy: -185.8132390 + entropy: 252.8077960 + heat_capacity: 99.2967848 + +- temperature: 1220.0000000 + free_energy: -186.3190175 + entropy: 252.9707125 + heat_capacity: 99.2983411 + +- temperature: 1222.0000000 + free_energy: -186.8251216 + entropy: 253.1333646 + heat_capacity: 99.2998898 + +- temperature: 1224.0000000 + free_energy: -187.3315508 + entropy: 253.2957533 + heat_capacity: 99.3014310 + +- temperature: 1226.0000000 + free_energy: -187.8383045 + entropy: 253.4578794 + heat_capacity: 99.3029647 + +- temperature: 1228.0000000 + free_energy: -188.3453821 + entropy: 253.6197437 + heat_capacity: 99.3044910 + +- temperature: 1230.0000000 + free_energy: -188.8527833 + entropy: 253.7813470 + heat_capacity: 99.3060098 + +- temperature: 1232.0000000 + free_energy: -189.3605074 + entropy: 253.9426903 + heat_capacity: 99.3075213 + +- temperature: 1234.0000000 + free_energy: -189.8685539 + entropy: 254.1037743 + heat_capacity: 99.3090255 + +- temperature: 1236.0000000 + free_energy: -190.3769223 + entropy: 254.2645999 + heat_capacity: 99.3105224 + +- temperature: 1238.0000000 + free_energy: -190.8856121 + entropy: 254.4251679 + heat_capacity: 99.3120121 + +- temperature: 1240.0000000 + free_energy: -191.3946228 + entropy: 254.5854791 + heat_capacity: 99.3134947 + +- temperature: 1242.0000000 + free_energy: -191.9039538 + entropy: 254.7455343 + heat_capacity: 99.3149701 + +- temperature: 1244.0000000 + free_energy: -192.4136048 + entropy: 254.9053343 + heat_capacity: 99.3164384 + +- temperature: 1246.0000000 + free_energy: -192.9235750 + entropy: 255.0648800 + heat_capacity: 99.3178997 + +- temperature: 1248.0000000 + free_energy: -193.4338641 + entropy: 255.2241721 + heat_capacity: 99.3193541 + +- temperature: 1250.0000000 + free_energy: -193.9444715 + entropy: 255.3832115 + heat_capacity: 99.3208014 + +- temperature: 1252.0000000 + free_energy: -194.4553968 + entropy: 255.5419990 + heat_capacity: 99.3222419 + +- temperature: 1254.0000000 + free_energy: -194.9666394 + entropy: 255.7005352 + heat_capacity: 99.3236756 + +- temperature: 1256.0000000 + free_energy: -195.4781988 + entropy: 255.8588212 + heat_capacity: 99.3251024 + +- temperature: 1258.0000000 + free_energy: -195.9900745 + entropy: 256.0168575 + heat_capacity: 99.3265224 + +- temperature: 1260.0000000 + free_energy: -196.5022660 + entropy: 256.1746450 + heat_capacity: 99.3279358 + +- temperature: 1262.0000000 + free_energy: -197.0147729 + entropy: 256.3321845 + heat_capacity: 99.3293424 + +- temperature: 1264.0000000 + free_energy: -197.5275946 + entropy: 256.4894768 + heat_capacity: 99.3307424 + +- temperature: 1266.0000000 + free_energy: -198.0407306 + entropy: 256.6465226 + heat_capacity: 99.3321358 + +- temperature: 1268.0000000 + free_energy: -198.5541805 + entropy: 256.8033227 + heat_capacity: 99.3335227 + +- temperature: 1270.0000000 + free_energy: -199.0679438 + entropy: 256.9598778 + heat_capacity: 99.3349030 + +- temperature: 1272.0000000 + free_energy: -199.5820199 + entropy: 257.1161887 + heat_capacity: 99.3362769 + +- temperature: 1274.0000000 + free_energy: -200.0964084 + entropy: 257.2722563 + heat_capacity: 99.3376443 + +- temperature: 1276.0000000 + free_energy: -200.6111087 + entropy: 257.4280811 + heat_capacity: 99.3390054 + +- temperature: 1278.0000000 + free_energy: -201.1261205 + entropy: 257.5836641 + heat_capacity: 99.3403600 + +- temperature: 1280.0000000 + free_energy: -201.6414432 + entropy: 257.7390058 + heat_capacity: 99.3417084 + +- temperature: 1282.0000000 + free_energy: -202.1570764 + entropy: 257.8941072 + heat_capacity: 99.3430505 + +- temperature: 1284.0000000 + free_energy: -202.6730195 + entropy: 258.0489688 + heat_capacity: 99.3443863 + +- temperature: 1286.0000000 + free_energy: -203.1892721 + entropy: 258.2035915 + heat_capacity: 99.3457160 + +- temperature: 1288.0000000 + free_energy: -203.7058337 + entropy: 258.3579759 + heat_capacity: 99.3470395 + +- temperature: 1290.0000000 + free_energy: -204.2227038 + entropy: 258.5121229 + heat_capacity: 99.3483568 + +- temperature: 1292.0000000 + free_energy: -204.7398820 + entropy: 258.6660331 + heat_capacity: 99.3496681 + +- temperature: 1294.0000000 + free_energy: -205.2573678 + entropy: 258.8197072 + heat_capacity: 99.3509733 + +- temperature: 1296.0000000 + free_energy: -205.7751607 + entropy: 258.9731461 + heat_capacity: 99.3522725 + +- temperature: 1298.0000000 + free_energy: -206.2932602 + entropy: 259.1263503 + heat_capacity: 99.3535658 + +- temperature: 1300.0000000 + free_energy: -206.8116660 + entropy: 259.2793206 + heat_capacity: 99.3548531 + +- temperature: 1302.0000000 + free_energy: -207.3303774 + entropy: 259.4320578 + heat_capacity: 99.3561345 + +- temperature: 1304.0000000 + free_energy: -207.8493940 + entropy: 259.5845624 + heat_capacity: 99.3574100 + +- temperature: 1306.0000000 + free_energy: -208.3687155 + entropy: 259.7368353 + heat_capacity: 99.3586798 + +- temperature: 1308.0000000 + free_energy: -208.8883412 + entropy: 259.8888772 + heat_capacity: 99.3599437 + +- temperature: 1310.0000000 + free_energy: -209.4082708 + entropy: 260.0406886 + heat_capacity: 99.3612018 + +- temperature: 1312.0000000 + free_energy: -209.9285038 + entropy: 260.1922704 + heat_capacity: 99.3624543 + +- temperature: 1314.0000000 + free_energy: -210.4490398 + entropy: 260.3436232 + heat_capacity: 99.3637010 + +- temperature: 1316.0000000 + free_energy: -210.9698782 + entropy: 260.4947476 + heat_capacity: 99.3649421 + +- temperature: 1318.0000000 + free_energy: -211.4910186 + entropy: 260.6456445 + heat_capacity: 99.3661776 + +- temperature: 1320.0000000 + free_energy: -212.0124606 + entropy: 260.7963144 + heat_capacity: 99.3674074 + +- temperature: 1322.0000000 + free_energy: -212.5342037 + entropy: 260.9467581 + heat_capacity: 99.3686318 + +- temperature: 1324.0000000 + free_energy: -213.0562475 + entropy: 261.0969761 + heat_capacity: 99.3698506 + +- temperature: 1326.0000000 + free_energy: -213.5785915 + entropy: 261.2469693 + heat_capacity: 99.3710639 + +- temperature: 1328.0000000 + free_energy: -214.1012352 + entropy: 261.3967382 + heat_capacity: 99.3722718 + +- temperature: 1330.0000000 + free_energy: -214.6241783 + entropy: 261.5462836 + heat_capacity: 99.3734742 + +- temperature: 1332.0000000 + free_energy: -215.1474202 + entropy: 261.6956061 + heat_capacity: 99.3746713 + +- temperature: 1334.0000000 + free_energy: -215.6709605 + entropy: 261.8447063 + heat_capacity: 99.3758629 + +- temperature: 1336.0000000 + free_energy: -216.1947989 + entropy: 261.9935849 + heat_capacity: 99.3770493 + +- temperature: 1338.0000000 + free_energy: -216.7189347 + entropy: 262.1422426 + heat_capacity: 99.3782304 + +- temperature: 1340.0000000 + free_energy: -217.2433677 + entropy: 262.2906800 + heat_capacity: 99.3794062 + +- temperature: 1342.0000000 + free_energy: -217.7680973 + entropy: 262.4388977 + heat_capacity: 99.3805768 + +- temperature: 1344.0000000 + free_energy: -218.2931231 + entropy: 262.5868965 + heat_capacity: 99.3817422 + +- temperature: 1346.0000000 + free_energy: -218.8184447 + entropy: 262.7346769 + heat_capacity: 99.3829024 + +- temperature: 1348.0000000 + free_energy: -219.3440617 + entropy: 262.8822397 + heat_capacity: 99.3840575 + +- temperature: 1350.0000000 + free_energy: -219.8699736 + entropy: 263.0295853 + heat_capacity: 99.3852074 + +- temperature: 1352.0000000 + free_energy: -220.3961799 + entropy: 263.1767146 + heat_capacity: 99.3863523 + +- temperature: 1354.0000000 + free_energy: -220.9226803 + entropy: 263.3236280 + heat_capacity: 99.3874922 + +- temperature: 1356.0000000 + free_energy: -221.4494743 + entropy: 263.4703263 + heat_capacity: 99.3886270 + +- temperature: 1358.0000000 + free_energy: -221.9765614 + entropy: 263.6168100 + heat_capacity: 99.3897568 + +- temperature: 1360.0000000 + free_energy: -222.5039414 + entropy: 263.7630798 + heat_capacity: 99.3908817 + +- temperature: 1362.0000000 + free_energy: -223.0316136 + entropy: 263.9091363 + heat_capacity: 99.3920016 + +- temperature: 1364.0000000 + free_energy: -223.5595778 + entropy: 264.0549802 + heat_capacity: 99.3931167 + +- temperature: 1366.0000000 + free_energy: -224.0878334 + entropy: 264.2006119 + heat_capacity: 99.3942268 + +- temperature: 1368.0000000 + free_energy: -224.6163801 + entropy: 264.3460323 + heat_capacity: 99.3953322 + +- temperature: 1370.0000000 + free_energy: -225.1452174 + entropy: 264.4912418 + heat_capacity: 99.3964327 + +- temperature: 1372.0000000 + free_energy: -225.6743449 + entropy: 264.6362410 + heat_capacity: 99.3975284 + +- temperature: 1374.0000000 + free_energy: -226.2037622 + entropy: 264.7810307 + heat_capacity: 99.3986193 + +- temperature: 1376.0000000 + free_energy: -226.7334689 + entropy: 264.9256113 + heat_capacity: 99.3997055 + +- temperature: 1378.0000000 + free_energy: -227.2634645 + entropy: 265.0699835 + heat_capacity: 99.4007870 + +- temperature: 1380.0000000 + free_energy: -227.7937487 + entropy: 265.2141479 + heat_capacity: 99.4018638 + +- temperature: 1382.0000000 + free_energy: -228.3243210 + entropy: 265.3581051 + heat_capacity: 99.4029360 + +- temperature: 1384.0000000 + free_energy: -228.8551810 + entropy: 265.5018556 + heat_capacity: 99.4040036 + +- temperature: 1386.0000000 + free_energy: -229.3863282 + entropy: 265.6454001 + heat_capacity: 99.4050665 + +- temperature: 1388.0000000 + free_energy: -229.9177624 + entropy: 265.7887391 + heat_capacity: 99.4061249 + +- temperature: 1390.0000000 + free_energy: -230.4494831 + entropy: 265.9318732 + heat_capacity: 99.4071787 + +- temperature: 1392.0000000 + free_energy: -230.9814898 + entropy: 266.0748031 + heat_capacity: 99.4082280 + +- temperature: 1394.0000000 + free_energy: -231.5137821 + entropy: 266.2175293 + heat_capacity: 99.4092728 + +- temperature: 1396.0000000 + free_energy: -232.0463598 + entropy: 266.3600523 + heat_capacity: 99.4103132 + +- temperature: 1398.0000000 + free_energy: -232.5792222 + entropy: 266.5023728 + heat_capacity: 99.4113490 + +- temperature: 1400.0000000 + free_energy: -233.1123691 + entropy: 266.6444912 + heat_capacity: 99.4123805 + +- temperature: 1402.0000000 + free_energy: -233.6458000 + entropy: 266.7864083 + heat_capacity: 99.4134076 + +- temperature: 1404.0000000 + free_energy: -234.1795146 + entropy: 266.9281245 + heat_capacity: 99.4144303 + +- temperature: 1406.0000000 + free_energy: -234.7135124 + entropy: 267.0696405 + heat_capacity: 99.4154487 + +- temperature: 1408.0000000 + free_energy: -235.2477930 + entropy: 267.2109567 + heat_capacity: 99.4164627 + +- temperature: 1410.0000000 + free_energy: -235.7823561 + entropy: 267.3520738 + heat_capacity: 99.4174725 + +- temperature: 1412.0000000 + free_energy: -236.3172012 + entropy: 267.4929923 + heat_capacity: 99.4184780 + +- temperature: 1414.0000000 + free_energy: -236.8523279 + entropy: 267.6337128 + heat_capacity: 99.4194792 + +- temperature: 1416.0000000 + free_energy: -237.3877359 + entropy: 267.7742357 + heat_capacity: 99.4204762 + +- temperature: 1418.0000000 + free_energy: -237.9234248 + entropy: 267.9145617 + heat_capacity: 99.4214690 + +- temperature: 1420.0000000 + free_energy: -238.4593940 + entropy: 268.0546914 + heat_capacity: 99.4224576 + +- temperature: 1422.0000000 + free_energy: -238.9956434 + entropy: 268.1946252 + heat_capacity: 99.4234421 + +- temperature: 1424.0000000 + free_energy: -239.5321724 + entropy: 268.3343637 + heat_capacity: 99.4244225 + +- temperature: 1426.0000000 + free_energy: -240.0689807 + entropy: 268.4739074 + heat_capacity: 99.4253987 + +- temperature: 1428.0000000 + free_energy: -240.6060679 + entropy: 268.6132570 + heat_capacity: 99.4263709 + +- temperature: 1430.0000000 + free_energy: -241.1434336 + entropy: 268.7524129 + heat_capacity: 99.4273390 + +- temperature: 1432.0000000 + free_energy: -241.6810774 + entropy: 268.8913756 + heat_capacity: 99.4283030 + +- temperature: 1434.0000000 + free_energy: -242.2189990 + entropy: 269.0301457 + heat_capacity: 99.4292631 + +- temperature: 1436.0000000 + free_energy: -242.7571979 + entropy: 269.1687238 + heat_capacity: 99.4302191 + +- temperature: 1438.0000000 + free_energy: -243.2956738 + entropy: 269.3071103 + heat_capacity: 99.4311712 + +- temperature: 1440.0000000 + free_energy: -243.8344262 + entropy: 269.4453058 + heat_capacity: 99.4321193 + +- temperature: 1442.0000000 + free_energy: -244.3734548 + entropy: 269.5833108 + heat_capacity: 99.4330635 + +- temperature: 1444.0000000 + free_energy: -244.9127593 + entropy: 269.7211259 + heat_capacity: 99.4340038 + +- temperature: 1446.0000000 + free_energy: -245.4523392 + entropy: 269.8587514 + heat_capacity: 99.4349402 + +- temperature: 1448.0000000 + free_energy: -245.9921942 + entropy: 269.9961881 + heat_capacity: 99.4358728 + +- temperature: 1450.0000000 + free_energy: -246.5323239 + entropy: 270.1334363 + heat_capacity: 99.4368015 + +- temperature: 1452.0000000 + free_energy: -247.0727278 + entropy: 270.2704967 + heat_capacity: 99.4377263 + +- temperature: 1454.0000000 + free_energy: -247.6134057 + entropy: 270.4073696 + heat_capacity: 99.4386474 + +- temperature: 1456.0000000 + free_energy: -248.1543572 + entropy: 270.5440557 + heat_capacity: 99.4395647 + +- temperature: 1458.0000000 + free_energy: -248.6955818 + entropy: 270.6805554 + heat_capacity: 99.4404783 + +- temperature: 1460.0000000 + free_energy: -249.2370793 + entropy: 270.8168693 + heat_capacity: 99.4413881 + +- temperature: 1462.0000000 + free_energy: -249.7788492 + entropy: 270.9529978 + heat_capacity: 99.4422942 + +- temperature: 1464.0000000 + free_energy: -250.3208911 + entropy: 271.0889414 + heat_capacity: 99.4431965 + +- temperature: 1466.0000000 + free_energy: -250.8632048 + entropy: 271.2247006 + heat_capacity: 99.4440952 + +- temperature: 1468.0000000 + free_energy: -251.4057898 + entropy: 271.3602761 + heat_capacity: 99.4449903 + +- temperature: 1470.0000000 + free_energy: -251.9486458 + entropy: 271.4956681 + heat_capacity: 99.4458817 + +- temperature: 1472.0000000 + free_energy: -252.4917724 + entropy: 271.6308773 + heat_capacity: 99.4467695 + +- temperature: 1474.0000000 + free_energy: -253.0351692 + entropy: 271.7659040 + heat_capacity: 99.4476537 + +- temperature: 1476.0000000 + free_energy: -253.5788359 + entropy: 271.9007489 + heat_capacity: 99.4485343 + +- temperature: 1478.0000000 + free_energy: -254.1227721 + entropy: 272.0354124 + heat_capacity: 99.4494114 + +- temperature: 1480.0000000 + free_energy: -254.6669774 + entropy: 272.1698950 + heat_capacity: 99.4502849 + +- temperature: 1482.0000000 + free_energy: -255.2114515 + entropy: 272.3041971 + heat_capacity: 99.4511549 + +- temperature: 1484.0000000 + free_energy: -255.7561941 + entropy: 272.4383193 + heat_capacity: 99.4520214 + +- temperature: 1486.0000000 + free_energy: -256.3012047 + entropy: 272.5722620 + heat_capacity: 99.4528844 + +- temperature: 1488.0000000 + free_energy: -256.8464830 + entropy: 272.7060258 + heat_capacity: 99.4537439 + +- temperature: 1490.0000000 + free_energy: -257.3920287 + entropy: 272.8396110 + heat_capacity: 99.4546000 + +- temperature: 1492.0000000 + free_energy: -257.9378413 + entropy: 272.9730181 + heat_capacity: 99.4554527 + +- temperature: 1494.0000000 + free_energy: -258.4839206 + entropy: 273.1062477 + heat_capacity: 99.4563020 + +- temperature: 1496.0000000 + free_energy: -259.0302662 + entropy: 273.2393002 + heat_capacity: 99.4571478 + +- temperature: 1498.0000000 + free_energy: -259.5768777 + entropy: 273.3721761 + heat_capacity: 99.4579903 + +- temperature: 1500.0000000 + free_energy: -260.1237548 + entropy: 273.5048758 + heat_capacity: 99.4588294 + +- temperature: 1502.0000000 + free_energy: -260.6708971 + entropy: 273.6373998 + heat_capacity: 99.4596652 + +- temperature: 1504.0000000 + free_energy: -261.2183043 + entropy: 273.7697486 + heat_capacity: 99.4604977 + +- temperature: 1506.0000000 + free_energy: -261.7659760 + entropy: 273.9019226 + heat_capacity: 99.4613269 + +- temperature: 1508.0000000 + free_energy: -262.3139118 + entropy: 274.0339222 + heat_capacity: 99.4621528 + +- temperature: 1510.0000000 + free_energy: -262.8621115 + entropy: 274.1657480 + heat_capacity: 99.4629754 + +- temperature: 1512.0000000 + free_energy: -263.4105747 + entropy: 274.2974005 + heat_capacity: 99.4637947 + +- temperature: 1514.0000000 + free_energy: -263.9593010 + entropy: 274.4288799 + heat_capacity: 99.4646109 + +- temperature: 1516.0000000 + free_energy: -264.5082901 + entropy: 274.5601869 + heat_capacity: 99.4654238 + +- temperature: 1518.0000000 + free_energy: -265.0575416 + entropy: 274.6913218 + heat_capacity: 99.4662335 + +- temperature: 1520.0000000 + free_energy: -265.6070553 + entropy: 274.8222852 + heat_capacity: 99.4670400 + +- temperature: 1522.0000000 + free_energy: -266.1568307 + entropy: 274.9530773 + heat_capacity: 99.4678434 + +- temperature: 1524.0000000 + free_energy: -266.7068675 + entropy: 275.0836988 + heat_capacity: 99.4686436 + +- temperature: 1526.0000000 + free_energy: -267.2571654 + entropy: 275.2141500 + heat_capacity: 99.4694407 + +- temperature: 1528.0000000 + free_energy: -267.8077240 + entropy: 275.3444315 + heat_capacity: 99.4702346 + +- temperature: 1530.0000000 + free_energy: -268.3585430 + entropy: 275.4745435 + heat_capacity: 99.4710255 + +- temperature: 1532.0000000 + free_energy: -268.9096220 + entropy: 275.6044866 + heat_capacity: 99.4718133 + +- temperature: 1534.0000000 + free_energy: -269.4609608 + entropy: 275.7342612 + heat_capacity: 99.4725980 + +- temperature: 1536.0000000 + free_energy: -270.0125590 + entropy: 275.8638677 + heat_capacity: 99.4733796 + +- temperature: 1538.0000000 + free_energy: -270.5644162 + entropy: 275.9933066 + heat_capacity: 99.4741582 + +- temperature: 1540.0000000 + free_energy: -271.1165321 + entropy: 276.1225782 + heat_capacity: 99.4749338 + +- temperature: 1542.0000000 + free_energy: -271.6689064 + entropy: 276.2516831 + heat_capacity: 99.4757064 + +- temperature: 1544.0000000 + free_energy: -272.2215387 + entropy: 276.3806217 + heat_capacity: 99.4764760 + +- temperature: 1546.0000000 + free_energy: -272.7744287 + entropy: 276.5093944 + heat_capacity: 99.4772426 + +- temperature: 1548.0000000 + free_energy: -273.3275762 + entropy: 276.6380015 + heat_capacity: 99.4780063 + +- temperature: 1550.0000000 + free_energy: -273.8809806 + entropy: 276.7664436 + heat_capacity: 99.4787670 + +- temperature: 1552.0000000 + free_energy: -274.4346418 + entropy: 276.8947211 + heat_capacity: 99.4795248 + +- temperature: 1554.0000000 + free_energy: -274.9885594 + entropy: 277.0228343 + heat_capacity: 99.4802796 + +- temperature: 1556.0000000 + free_energy: -275.5427331 + entropy: 277.1507837 + heat_capacity: 99.4810316 + +- temperature: 1558.0000000 + free_energy: -276.0971624 + entropy: 277.2785697 + heat_capacity: 99.4817807 + +- temperature: 1560.0000000 + free_energy: -276.6518472 + entropy: 277.4061928 + heat_capacity: 99.4825269 + +- temperature: 1562.0000000 + free_energy: -277.2067871 + entropy: 277.5336533 + heat_capacity: 99.4832702 + +- temperature: 1564.0000000 + free_energy: -277.7619817 + entropy: 277.6609516 + heat_capacity: 99.4840108 + +- temperature: 1566.0000000 + free_energy: -278.3174308 + entropy: 277.7880882 + heat_capacity: 99.4847484 + +- temperature: 1568.0000000 + free_energy: -278.8731340 + entropy: 277.9150635 + heat_capacity: 99.4854833 + +- temperature: 1570.0000000 + free_energy: -279.4290909 + entropy: 278.0418778 + heat_capacity: 99.4862154 + +- temperature: 1572.0000000 + free_energy: -279.9853014 + entropy: 278.1685317 + heat_capacity: 99.4869447 + +- temperature: 1574.0000000 + free_energy: -280.5417650 + entropy: 278.2950254 + heat_capacity: 99.4876712 + +- temperature: 1576.0000000 + free_energy: -281.0984814 + entropy: 278.4213595 + heat_capacity: 99.4883950 + +- temperature: 1578.0000000 + free_energy: -281.6554503 + entropy: 278.5475342 + heat_capacity: 99.4891160 + +- temperature: 1580.0000000 + free_energy: -282.2126714 + entropy: 278.6735500 + heat_capacity: 99.4898343 + +- temperature: 1582.0000000 + free_energy: -282.7701444 + entropy: 278.7994073 + heat_capacity: 99.4905499 + +- temperature: 1584.0000000 + free_energy: -283.3278689 + entropy: 278.9251065 + heat_capacity: 99.4912628 + +- temperature: 1586.0000000 + free_energy: -283.8858447 + entropy: 279.0506480 + heat_capacity: 99.4919730 + +- temperature: 1588.0000000 + free_energy: -284.4440714 + entropy: 279.1760322 + heat_capacity: 99.4926805 + +- temperature: 1590.0000000 + free_energy: -285.0025487 + entropy: 279.3012594 + heat_capacity: 99.4933854 + +- temperature: 1592.0000000 + free_energy: -285.5612764 + entropy: 279.4263301 + heat_capacity: 99.4940876 + +- temperature: 1594.0000000 + free_energy: -286.1202540 + entropy: 279.5512447 + heat_capacity: 99.4947872 + +- temperature: 1596.0000000 + free_energy: -286.6794812 + entropy: 279.6760035 + heat_capacity: 99.4954841 + +- temperature: 1598.0000000 + free_energy: -287.2389579 + entropy: 279.8006069 + heat_capacity: 99.4961785 + +- temperature: 1600.0000000 + free_energy: -287.7986836 + entropy: 279.9250554 + heat_capacity: 99.4968702 + +- temperature: 1602.0000000 + free_energy: -288.3586580 + entropy: 280.0493492 + heat_capacity: 99.4975594 + +- temperature: 1604.0000000 + free_energy: -288.9188808 + entropy: 280.1734889 + heat_capacity: 99.4982460 + +- temperature: 1606.0000000 + free_energy: -289.4793518 + entropy: 280.2974747 + heat_capacity: 99.4989301 + +- temperature: 1608.0000000 + free_energy: -290.0400706 + entropy: 280.4213070 + heat_capacity: 99.4996116 + +- temperature: 1610.0000000 + free_energy: -290.6010370 + entropy: 280.5449863 + heat_capacity: 99.5002906 + +- temperature: 1612.0000000 + free_energy: -291.1622505 + entropy: 280.6685128 + heat_capacity: 99.5009670 + +- temperature: 1614.0000000 + free_energy: -291.7237109 + entropy: 280.7918871 + heat_capacity: 99.5016410 + +- temperature: 1616.0000000 + free_energy: -292.2854179 + entropy: 280.9151093 + heat_capacity: 99.5023124 + +- temperature: 1618.0000000 + free_energy: -292.8473712 + entropy: 281.0381800 + heat_capacity: 99.5029814 + +- temperature: 1620.0000000 + free_energy: -293.4095706 + entropy: 281.1610995 + heat_capacity: 99.5036479 + +- temperature: 1622.0000000 + free_energy: -293.9720155 + entropy: 281.2838682 + heat_capacity: 99.5043120 + +- temperature: 1624.0000000 + free_energy: -294.5347059 + entropy: 281.4064864 + heat_capacity: 99.5049736 + +- temperature: 1626.0000000 + free_energy: -295.0976414 + entropy: 281.5289544 + heat_capacity: 99.5056328 + +- temperature: 1628.0000000 + free_energy: -295.6608216 + entropy: 281.6512728 + heat_capacity: 99.5062895 + +- temperature: 1630.0000000 + free_energy: -296.2242464 + entropy: 281.7734418 + heat_capacity: 99.5069439 + +- temperature: 1632.0000000 + free_energy: -296.7879153 + entropy: 281.8954617 + heat_capacity: 99.5075958 + +- temperature: 1634.0000000 + free_energy: -297.3518281 + entropy: 282.0173330 + heat_capacity: 99.5082454 + +- temperature: 1636.0000000 + free_energy: -297.9159845 + entropy: 282.1390561 + heat_capacity: 99.5088926 + +- temperature: 1638.0000000 + free_energy: -298.4803843 + entropy: 282.2606312 + heat_capacity: 99.5095374 + +- temperature: 1640.0000000 + free_energy: -299.0450270 + entropy: 282.3820587 + heat_capacity: 99.5101799 + +- temperature: 1642.0000000 + free_energy: -299.6099124 + entropy: 282.5033391 + heat_capacity: 99.5108200 + +- temperature: 1644.0000000 + free_energy: -300.1750402 + entropy: 282.6244725 + heat_capacity: 99.5114578 + +- temperature: 1646.0000000 + free_energy: -300.7404102 + entropy: 282.7454595 + heat_capacity: 99.5120933 + +- temperature: 1648.0000000 + free_energy: -301.3060220 + entropy: 282.8663003 + heat_capacity: 99.5127265 + +- temperature: 1650.0000000 + free_energy: -301.8718753 + entropy: 282.9869954 + heat_capacity: 99.5133574 + +- temperature: 1652.0000000 + free_energy: -302.4379699 + entropy: 283.1075450 + heat_capacity: 99.5139860 + +- temperature: 1654.0000000 + free_energy: -303.0043054 + entropy: 283.2279495 + heat_capacity: 99.5146123 + +- temperature: 1656.0000000 + free_energy: -303.5708816 + entropy: 283.3482092 + heat_capacity: 99.5152364 + +- temperature: 1658.0000000 + free_energy: -304.1376981 + entropy: 283.4683245 + heat_capacity: 99.5158582 + +- temperature: 1660.0000000 + free_energy: -304.7047548 + entropy: 283.5882958 + heat_capacity: 99.5164778 + +- temperature: 1662.0000000 + free_energy: -305.2720512 + entropy: 283.7081234 + heat_capacity: 99.5170952 + +- temperature: 1664.0000000 + free_energy: -305.8395872 + entropy: 283.8278076 + heat_capacity: 99.5177103 + +- temperature: 1666.0000000 + free_energy: -306.4073623 + entropy: 283.9473488 + heat_capacity: 99.5183232 + +- temperature: 1668.0000000 + free_energy: -306.9753765 + entropy: 284.0667473 + heat_capacity: 99.5189339 + +- temperature: 1670.0000000 + free_energy: -307.5436292 + entropy: 284.1860034 + heat_capacity: 99.5195425 + +- temperature: 1672.0000000 + free_energy: -308.1121204 + entropy: 284.3051175 + heat_capacity: 99.5201489 + +- temperature: 1674.0000000 + free_energy: -308.6808496 + entropy: 284.4240900 + heat_capacity: 99.5207531 + +- temperature: 1676.0000000 + free_energy: -309.2498166 + entropy: 284.5429211 + heat_capacity: 99.5213551 + +- temperature: 1678.0000000 + free_energy: -309.8190212 + entropy: 284.6616112 + heat_capacity: 99.5219550 + +- temperature: 1680.0000000 + free_energy: -310.3884630 + entropy: 284.7801607 + heat_capacity: 99.5225528 + +- temperature: 1682.0000000 + free_energy: -310.9581417 + entropy: 284.8985698 + heat_capacity: 99.5231484 + +- temperature: 1684.0000000 + free_energy: -311.5280572 + entropy: 285.0168389 + heat_capacity: 99.5237419 + +- temperature: 1686.0000000 + free_energy: -312.0982090 + entropy: 285.1349684 + heat_capacity: 99.5243333 + +- temperature: 1688.0000000 + free_energy: -312.6685970 + entropy: 285.2529584 + heat_capacity: 99.5249226 + +- temperature: 1690.0000000 + free_energy: -313.2392207 + entropy: 285.3708095 + heat_capacity: 99.5255099 + +- temperature: 1692.0000000 + free_energy: -313.8100801 + entropy: 285.4885219 + heat_capacity: 99.5260950 + +- temperature: 1694.0000000 + free_energy: -314.3811747 + entropy: 285.6060959 + heat_capacity: 99.5266781 + +- temperature: 1696.0000000 + free_energy: -314.9525044 + entropy: 285.7235319 + heat_capacity: 99.5272592 + +- temperature: 1698.0000000 + free_energy: -315.5240688 + entropy: 285.8408301 + heat_capacity: 99.5278382 + +- temperature: 1700.0000000 + free_energy: -316.0958676 + entropy: 285.9579910 + heat_capacity: 99.5284151 + +- temperature: 1702.0000000 + free_energy: -316.6679007 + entropy: 286.0750147 + heat_capacity: 99.5289900 + +- temperature: 1704.0000000 + free_energy: -317.2401676 + entropy: 286.1919017 + heat_capacity: 99.5295629 + +- temperature: 1706.0000000 + free_energy: -317.8126682 + entropy: 286.3086523 + heat_capacity: 99.5301338 + +- temperature: 1708.0000000 + free_energy: -318.3854021 + entropy: 286.4252667 + heat_capacity: 99.5307027 + +- temperature: 1710.0000000 + free_energy: -318.9583691 + entropy: 286.5417454 + heat_capacity: 99.5312697 + +- temperature: 1712.0000000 + free_energy: -319.5315690 + entropy: 286.6580885 + heat_capacity: 99.5318346 + +- temperature: 1714.0000000 + free_energy: -320.1050014 + entropy: 286.7742965 + heat_capacity: 99.5323975 + +- temperature: 1716.0000000 + free_energy: -320.6786661 + entropy: 286.8903696 + heat_capacity: 99.5329585 + +- temperature: 1718.0000000 + free_energy: -321.2525628 + entropy: 287.0063082 + heat_capacity: 99.5335176 + +- temperature: 1720.0000000 + free_energy: -321.8266912 + entropy: 287.1221125 + heat_capacity: 99.5340747 + +- temperature: 1722.0000000 + free_energy: -322.4010512 + entropy: 287.2377829 + heat_capacity: 99.5346298 + +- temperature: 1724.0000000 + free_energy: -322.9756423 + entropy: 287.3533196 + heat_capacity: 99.5351831 + +- temperature: 1726.0000000 + free_energy: -323.5504643 + entropy: 287.4687231 + heat_capacity: 99.5357344 + +- temperature: 1728.0000000 + free_energy: -324.1255171 + entropy: 287.5839935 + heat_capacity: 99.5362838 + +- temperature: 1730.0000000 + free_energy: -324.7008002 + entropy: 287.6991312 + heat_capacity: 99.5368313 + +- temperature: 1732.0000000 + free_energy: -325.2763135 + entropy: 287.8141366 + heat_capacity: 99.5373770 + +- temperature: 1734.0000000 + free_energy: -325.8520567 + entropy: 287.9290098 + heat_capacity: 99.5379207 + +- temperature: 1736.0000000 + free_energy: -326.4280295 + entropy: 288.0437512 + heat_capacity: 99.5384626 + +- temperature: 1738.0000000 + free_energy: -327.0042316 + entropy: 288.1583612 + heat_capacity: 99.5390026 + +- temperature: 1740.0000000 + free_energy: -327.5806628 + entropy: 288.2728400 + heat_capacity: 99.5395407 + +- temperature: 1742.0000000 + free_energy: -328.1573229 + entropy: 288.3871878 + heat_capacity: 99.5400770 + +- temperature: 1744.0000000 + free_energy: -328.7342115 + entropy: 288.5014051 + heat_capacity: 99.5406115 + +- temperature: 1746.0000000 + free_energy: -329.3113284 + entropy: 288.6154921 + heat_capacity: 99.5411441 + +- temperature: 1748.0000000 + free_energy: -329.8886734 + entropy: 288.7294491 + heat_capacity: 99.5416749 + +- temperature: 1750.0000000 + free_energy: -330.4662461 + entropy: 288.8432763 + heat_capacity: 99.5422039 + +- temperature: 1752.0000000 + free_energy: -331.0440464 + entropy: 288.9569742 + heat_capacity: 99.5427311 + +- temperature: 1754.0000000 + free_energy: -331.6220739 + entropy: 289.0705429 + heat_capacity: 99.5432565 + +- temperature: 1756.0000000 + free_energy: -332.2003285 + entropy: 289.1839829 + heat_capacity: 99.5437800 + +- temperature: 1758.0000000 + free_energy: -332.7788098 + entropy: 289.2972942 + heat_capacity: 99.5443019 + +- temperature: 1760.0000000 + free_energy: -333.3575176 + entropy: 289.4104774 + heat_capacity: 99.5448219 + +- temperature: 1762.0000000 + free_energy: -333.9364516 + entropy: 289.5235326 + heat_capacity: 99.5453402 + +- temperature: 1764.0000000 + free_energy: -334.5156116 + entropy: 289.6364601 + heat_capacity: 99.5458567 + +- temperature: 1766.0000000 + free_energy: -335.0949974 + entropy: 289.7492602 + heat_capacity: 99.5463715 + +- temperature: 1768.0000000 + free_energy: -335.6746086 + entropy: 289.8619333 + heat_capacity: 99.5468845 + +- temperature: 1770.0000000 + free_energy: -336.2544450 + entropy: 289.9744795 + heat_capacity: 99.5473958 + +- temperature: 1772.0000000 + free_energy: -336.8345064 + entropy: 290.0868992 + heat_capacity: 99.5479054 + +- temperature: 1774.0000000 + free_energy: -337.4147925 + entropy: 290.1991927 + heat_capacity: 99.5484132 + +- temperature: 1776.0000000 + free_energy: -337.9953031 + entropy: 290.3113602 + heat_capacity: 99.5489193 + +- temperature: 1778.0000000 + free_energy: -338.5760379 + entropy: 290.4234021 + heat_capacity: 99.5494238 + +- temperature: 1780.0000000 + free_energy: -339.1569966 + entropy: 290.5353185 + heat_capacity: 99.5499265 + +- temperature: 1782.0000000 + free_energy: -339.7381791 + entropy: 290.6471099 + heat_capacity: 99.5504276 + +- temperature: 1784.0000000 + free_energy: -340.3195850 + entropy: 290.7587764 + heat_capacity: 99.5509269 + +- temperature: 1786.0000000 + free_energy: -340.9012141 + entropy: 290.8703183 + heat_capacity: 99.5514246 + +- temperature: 1788.0000000 + free_energy: -341.4830662 + entropy: 290.9817360 + heat_capacity: 99.5519207 + +- temperature: 1790.0000000 + free_energy: -342.0651410 + entropy: 291.0930297 + heat_capacity: 99.5524150 + +- temperature: 1792.0000000 + free_energy: -342.6474382 + entropy: 291.2041996 + heat_capacity: 99.5529078 + +- temperature: 1794.0000000 + free_energy: -343.2299577 + entropy: 291.3152461 + heat_capacity: 99.5533988 + +- temperature: 1796.0000000 + free_energy: -343.8126991 + entropy: 291.4261694 + heat_capacity: 99.5538883 + +- temperature: 1798.0000000 + free_energy: -344.3956623 + entropy: 291.5369697 + heat_capacity: 99.5543761 + +- temperature: 1800.0000000 + free_energy: -344.9788469 + entropy: 291.6476475 + heat_capacity: 99.5548623 + +- temperature: 1802.0000000 + free_energy: -345.5622528 + entropy: 291.7582029 + heat_capacity: 99.5553469 + +- temperature: 1804.0000000 + free_energy: -346.1458796 + entropy: 291.8686361 + heat_capacity: 99.5558299 + +- temperature: 1806.0000000 + free_energy: -346.7297272 + entropy: 291.9789476 + heat_capacity: 99.5563112 + +- temperature: 1808.0000000 + free_energy: -347.3137953 + entropy: 292.0891375 + heat_capacity: 99.5567910 + +- temperature: 1810.0000000 + free_energy: -347.8980837 + entropy: 292.1992061 + heat_capacity: 99.5572692 + +- temperature: 1812.0000000 + free_energy: -348.4825921 + entropy: 292.3091536 + heat_capacity: 99.5577458 + +- temperature: 1814.0000000 + free_energy: -349.0673202 + entropy: 292.4189804 + heat_capacity: 99.5582209 + +- temperature: 1816.0000000 + free_energy: -349.6522679 + entropy: 292.5286867 + heat_capacity: 99.5586944 + +- temperature: 1818.0000000 + free_energy: -350.2374349 + entropy: 292.6382728 + heat_capacity: 99.5591663 + +- temperature: 1820.0000000 + free_energy: -350.8228209 + entropy: 292.7477389 + heat_capacity: 99.5596367 + +- temperature: 1822.0000000 + free_energy: -351.4084258 + entropy: 292.8570853 + heat_capacity: 99.5601055 + +- temperature: 1824.0000000 + free_energy: -351.9942492 + entropy: 292.9663122 + heat_capacity: 99.5605728 + +- temperature: 1826.0000000 + free_energy: -352.5802910 + entropy: 293.0754199 + heat_capacity: 99.5610385 + +- temperature: 1828.0000000 + free_energy: -353.1665508 + entropy: 293.1844087 + heat_capacity: 99.5615028 + +- temperature: 1830.0000000 + free_energy: -353.7530285 + entropy: 293.2932789 + heat_capacity: 99.5619655 + +- temperature: 1832.0000000 + free_energy: -354.3397238 + entropy: 293.4020306 + heat_capacity: 99.5624267 + +- temperature: 1834.0000000 + free_energy: -354.9266366 + entropy: 293.5106642 + heat_capacity: 99.5628864 + +- temperature: 1836.0000000 + free_energy: -355.5137664 + entropy: 293.6191798 + heat_capacity: 99.5633446 + +- temperature: 1838.0000000 + free_energy: -356.1011132 + entropy: 293.7275779 + heat_capacity: 99.5638013 + +- temperature: 1840.0000000 + free_energy: -356.6886766 + entropy: 293.8358585 + heat_capacity: 99.5642565 + +- temperature: 1842.0000000 + free_energy: -357.2764565 + entropy: 293.9440220 + heat_capacity: 99.5647103 + +- temperature: 1844.0000000 + free_energy: -357.8644527 + entropy: 294.0520686 + heat_capacity: 99.5651625 + +- temperature: 1846.0000000 + free_energy: -358.4526647 + entropy: 294.1599986 + heat_capacity: 99.5656133 + +- temperature: 1848.0000000 + free_energy: -359.0410926 + entropy: 294.2678122 + heat_capacity: 99.5660627 + +- temperature: 1850.0000000 + free_energy: -359.6297359 + entropy: 294.3755096 + heat_capacity: 99.5665106 + +- temperature: 1852.0000000 + free_energy: -360.2185945 + entropy: 294.4830912 + heat_capacity: 99.5669570 + +- temperature: 1854.0000000 + free_energy: -360.8076682 + entropy: 294.5905571 + heat_capacity: 99.5674020 + +- temperature: 1856.0000000 + free_energy: -361.3969567 + entropy: 294.6979077 + heat_capacity: 99.5678456 + +- temperature: 1858.0000000 + free_energy: -361.9864598 + entropy: 294.8051431 + heat_capacity: 99.5682877 + +- temperature: 1860.0000000 + free_energy: -362.5761772 + entropy: 294.9122636 + heat_capacity: 99.5687285 + +- temperature: 1862.0000000 + free_energy: -363.1661087 + entropy: 295.0192695 + heat_capacity: 99.5691678 + +- temperature: 1864.0000000 + free_energy: -363.7562542 + entropy: 295.1261609 + heat_capacity: 99.5696057 + +- temperature: 1866.0000000 + free_energy: -364.3466133 + entropy: 295.2329382 + heat_capacity: 99.5700422 + +- temperature: 1868.0000000 + free_energy: -364.9371859 + entropy: 295.3396016 + heat_capacity: 99.5704772 + +- temperature: 1870.0000000 + free_energy: -365.5279716 + entropy: 295.4461513 + heat_capacity: 99.5709109 + +- temperature: 1872.0000000 + free_energy: -366.1189704 + entropy: 295.5525876 + heat_capacity: 99.5713433 + +- temperature: 1874.0000000 + free_energy: -366.7101819 + entropy: 295.6589107 + heat_capacity: 99.5717742 + +- temperature: 1876.0000000 + free_energy: -367.3016060 + entropy: 295.7651208 + heat_capacity: 99.5722037 + +- temperature: 1878.0000000 + free_energy: -367.8932423 + entropy: 295.8712182 + heat_capacity: 99.5726319 + +- temperature: 1880.0000000 + free_energy: -368.4850908 + entropy: 295.9772032 + heat_capacity: 99.5730588 + +- temperature: 1882.0000000 + free_energy: -369.0771511 + entropy: 296.0830759 + heat_capacity: 99.5734842 + +- temperature: 1884.0000000 + free_energy: -369.6694230 + entropy: 296.1888366 + heat_capacity: 99.5739084 + +- temperature: 1886.0000000 + free_energy: -370.2619063 + entropy: 296.2944855 + heat_capacity: 99.5743311 + +- temperature: 1888.0000000 + free_energy: -370.8546009 + entropy: 296.4000229 + heat_capacity: 99.5747526 + +- temperature: 1890.0000000 + free_energy: -371.4475063 + entropy: 296.5054491 + heat_capacity: 99.5751727 + +- temperature: 1892.0000000 + free_energy: -372.0406226 + entropy: 296.6107641 + heat_capacity: 99.5755914 + +- temperature: 1894.0000000 + free_energy: -372.6339493 + entropy: 296.7159684 + heat_capacity: 99.5760089 + +- temperature: 1896.0000000 + free_energy: -373.2274864 + entropy: 296.8210620 + heat_capacity: 99.5764250 + +- temperature: 1898.0000000 + free_energy: -373.8212335 + entropy: 296.9260453 + heat_capacity: 99.5768398 + +- temperature: 1900.0000000 + free_energy: -374.4151905 + entropy: 297.0309184 + heat_capacity: 99.5772533 + +- temperature: 1902.0000000 + free_energy: -375.0093571 + entropy: 297.1356817 + heat_capacity: 99.5776655 + +- temperature: 1904.0000000 + free_energy: -375.6037331 + entropy: 297.2403353 + heat_capacity: 99.5780764 + +- temperature: 1906.0000000 + free_energy: -376.1983184 + entropy: 297.3448794 + heat_capacity: 99.5784861 + +- temperature: 1908.0000000 + free_energy: -376.7931126 + entropy: 297.4493143 + heat_capacity: 99.5788944 + +- temperature: 1910.0000000 + free_energy: -377.3881156 + entropy: 297.5536403 + heat_capacity: 99.5793015 + +- temperature: 1912.0000000 + free_energy: -377.9833271 + entropy: 297.6578574 + heat_capacity: 99.5797073 + +- temperature: 1914.0000000 + free_energy: -378.5787469 + entropy: 297.7619661 + heat_capacity: 99.5801118 + +- temperature: 1916.0000000 + free_energy: -379.1743749 + entropy: 297.8659664 + heat_capacity: 99.5805150 + +- temperature: 1918.0000000 + free_energy: -379.7702107 + entropy: 297.9698587 + heat_capacity: 99.5809170 + +- temperature: 1920.0000000 + free_energy: -380.3662542 + entropy: 298.0736431 + heat_capacity: 99.5813178 + +- temperature: 1922.0000000 + free_energy: -380.9625052 + entropy: 298.1773198 + heat_capacity: 99.5817173 + +- temperature: 1924.0000000 + free_energy: -381.5589634 + entropy: 298.2808892 + heat_capacity: 99.5821155 + +- temperature: 1926.0000000 + free_energy: -382.1556287 + entropy: 298.3843513 + heat_capacity: 99.5825125 + +- temperature: 1928.0000000 + free_energy: -382.7525008 + entropy: 298.4877065 + heat_capacity: 99.5829083 + +- temperature: 1930.0000000 + free_energy: -383.3495794 + entropy: 298.5909549 + heat_capacity: 99.5833029 + +- temperature: 1932.0000000 + free_energy: -383.9468645 + entropy: 298.6940968 + heat_capacity: 99.5836962 + +- temperature: 1934.0000000 + free_energy: -384.5443558 + entropy: 298.7971324 + heat_capacity: 99.5840883 + +- temperature: 1936.0000000 + free_energy: -385.1420530 + entropy: 298.9000619 + heat_capacity: 99.5844792 + +- temperature: 1938.0000000 + free_energy: -385.7399559 + entropy: 299.0028856 + heat_capacity: 99.5848689 + +- temperature: 1940.0000000 + free_energy: -386.3380644 + entropy: 299.1056035 + heat_capacity: 99.5852574 + +- temperature: 1942.0000000 + free_energy: -386.9363783 + entropy: 299.2082161 + heat_capacity: 99.5856447 + +- temperature: 1944.0000000 + free_energy: -387.5348972 + entropy: 299.3107234 + heat_capacity: 99.5860308 + +- temperature: 1946.0000000 + free_energy: -388.1336211 + entropy: 299.4131257 + heat_capacity: 99.5864157 + +- temperature: 1948.0000000 + free_energy: -388.7325497 + entropy: 299.5154232 + heat_capacity: 99.5867994 + +- temperature: 1950.0000000 + free_energy: -389.3316827 + entropy: 299.6176161 + heat_capacity: 99.5871820 + +- temperature: 1952.0000000 + free_energy: -389.9310201 + entropy: 299.7197046 + heat_capacity: 99.5875634 + +- temperature: 1954.0000000 + free_energy: -390.5305615 + entropy: 299.8216890 + heat_capacity: 99.5879436 + +- temperature: 1956.0000000 + free_energy: -391.1303068 + entropy: 299.9235695 + heat_capacity: 99.5883226 + +- temperature: 1958.0000000 + free_energy: -391.7302557 + entropy: 300.0253462 + heat_capacity: 99.5887005 + +- temperature: 1960.0000000 + free_energy: -392.3304081 + entropy: 300.1270194 + heat_capacity: 99.5890773 + +- temperature: 1962.0000000 + free_energy: -392.9307637 + entropy: 300.2285893 + heat_capacity: 99.5894529 + +- temperature: 1964.0000000 + free_energy: -393.5313224 + entropy: 300.3300561 + heat_capacity: 99.5898273 + +- temperature: 1966.0000000 + free_energy: -394.1320839 + entropy: 300.4314200 + heat_capacity: 99.5902006 + +- temperature: 1968.0000000 + free_energy: -394.7330480 + entropy: 300.5326812 + heat_capacity: 99.5905728 + +- temperature: 1970.0000000 + free_energy: -395.3342145 + entropy: 300.6338399 + heat_capacity: 99.5909438 + +- temperature: 1972.0000000 + free_energy: -395.9355833 + entropy: 300.7348963 + heat_capacity: 99.5913137 + +- temperature: 1974.0000000 + free_energy: -396.5371540 + entropy: 300.8358507 + heat_capacity: 99.5916825 + +- temperature: 1976.0000000 + free_energy: -397.1389266 + entropy: 300.9367033 + heat_capacity: 99.5920502 + +- temperature: 1978.0000000 + free_energy: -397.7409008 + entropy: 301.0374541 + heat_capacity: 99.5924168 + +- temperature: 1980.0000000 + free_energy: -398.3430763 + entropy: 301.1381036 + heat_capacity: 99.5927822 + +- temperature: 1982.0000000 + free_energy: -398.9454531 + entropy: 301.2386518 + heat_capacity: 99.5931466 + +- temperature: 1984.0000000 + free_energy: -399.5480309 + entropy: 301.3390989 + heat_capacity: 99.5935098 + +- temperature: 1986.0000000 + free_energy: -400.1508094 + entropy: 301.4394452 + heat_capacity: 99.5938720 + +- temperature: 1988.0000000 + free_energy: -400.7537886 + entropy: 301.5396908 + heat_capacity: 99.5942330 + +- temperature: 1990.0000000 + free_energy: -401.3569681 + entropy: 301.6398361 + heat_capacity: 99.5945930 + +- temperature: 1992.0000000 + free_energy: -401.9603479 + entropy: 301.7398811 + heat_capacity: 99.5949519 + +- temperature: 1994.0000000 + free_energy: -402.5639276 + entropy: 301.8398260 + heat_capacity: 99.5953097 + +- temperature: 1996.0000000 + free_energy: -403.1677071 + entropy: 301.9396711 + heat_capacity: 99.5956665 + +- temperature: 1998.0000000 + free_energy: -403.7716862 + entropy: 302.0394166 + heat_capacity: 99.5960222 + +- temperature: 2000.0000000 + free_energy: -404.3758647 + entropy: 302.1390626 + heat_capacity: 99.5963768 diff --git a/tests/test_data/qha/thermal_properties.yaml-2 b/tests/test_data/qha/thermal_properties.yaml-2 new file mode 100644 index 0000000000..5d1b75475b --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml-2 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 13.0319813 +high_T_entropy: 384.4214496 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 13.0319813 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 13.0319811 + entropy: 0.0004556 + heat_capacity: 0.0014430 + +- temperature: 4.0000000 + free_energy: 13.0319776 + entropy: 0.0038111 + heat_capacity: 0.0114792 + +- temperature: 6.0000000 + free_energy: 13.0319621 + entropy: 0.0128598 + heat_capacity: 0.0384420 + +- temperature: 8.0000000 + free_energy: 13.0319205 + entropy: 0.0303422 + heat_capacity: 0.0903984 + +- temperature: 10.0000000 + free_energy: 13.0318333 + entropy: 0.0589611 + heat_capacity: 0.1754804 + +- temperature: 12.0000000 + free_energy: 13.0316754 + entropy: 0.1014816 + heat_capacity: 0.3026498 + +- temperature: 14.0000000 + free_energy: 13.0314161 + entropy: 0.1609053 + heat_capacity: 0.4828335 + +- temperature: 16.0000000 + free_energy: 13.0310182 + entropy: 0.2406671 + heat_capacity: 0.7296863 + +- temperature: 18.0000000 + free_energy: 13.0304372 + entropy: 0.3447395 + heat_capacity: 1.0590979 + +- temperature: 20.0000000 + free_energy: 13.0296201 + entropy: 0.4775586 + heat_capacity: 1.4874326 + +- temperature: 22.0000000 + free_energy: 13.0285047 + entropy: 0.6437870 + heat_capacity: 2.0292878 + +- temperature: 24.0000000 + free_energy: 13.0270196 + entropy: 0.8479956 + heat_capacity: 2.6956267 + +- temperature: 26.0000000 + free_energy: 13.0250846 + entropy: 1.0943542 + heat_capacity: 3.4927382 + +- temperature: 28.0000000 + free_energy: 13.0226117 + entropy: 1.3863918 + heat_capacity: 4.4220536 + +- temperature: 30.0000000 + free_energy: 13.0195067 + entropy: 1.7268508 + heat_capacity: 5.4805989 + +- temperature: 32.0000000 + free_energy: 13.0156708 + entropy: 2.1176302 + heat_capacity: 6.6618017 + +- temperature: 34.0000000 + free_energy: 13.0110020 + entropy: 2.5597993 + heat_capacity: 7.9564164 + +- temperature: 36.0000000 + free_energy: 13.0053971 + entropy: 3.0536605 + heat_capacity: 9.3534101 + +- temperature: 38.0000000 + free_energy: 12.9987531 + entropy: 3.5988397 + heat_capacity: 10.8407273 + +- temperature: 40.0000000 + free_energy: 12.9909681 + entropy: 4.1943885 + heat_capacity: 12.4059025 + +- temperature: 42.0000000 + free_energy: 12.9819429 + entropy: 4.8388890 + heat_capacity: 14.0365265 + +- temperature: 44.0000000 + free_energy: 12.9715811 + entropy: 5.5305513 + heat_capacity: 15.7205806 + +- temperature: 46.0000000 + free_energy: 12.9597906 + entropy: 6.2673029 + heat_capacity: 17.4466660 + +- temperature: 48.0000000 + free_energy: 12.9464834 + entropy: 7.0468665 + heat_capacity: 19.2041495 + +- temperature: 50.0000000 + free_energy: 12.9315762 + entropy: 7.8668264 + heat_capacity: 20.9832459 + +- temperature: 52.0000000 + free_energy: 12.9149908 + entropy: 8.7246846 + heat_capacity: 22.7750554 + +- temperature: 54.0000000 + free_energy: 12.8966539 + entropy: 9.6179068 + heat_capacity: 24.5715666 + +- temperature: 56.0000000 + free_energy: 12.8764973 + entropy: 10.5439596 + heat_capacity: 26.3656371 + +- temperature: 58.0000000 + free_energy: 12.8544579 + entropy: 11.5003401 + heat_capacity: 28.1509580 + +- temperature: 60.0000000 + free_energy: 12.8304774 + entropy: 12.4845997 + heat_capacity: 29.9220079 + +- temperature: 62.0000000 + free_energy: 12.8045025 + entropy: 13.4943618 + heat_capacity: 31.6740007 + +- temperature: 64.0000000 + free_energy: 12.7764844 + entropy: 14.5273351 + heat_capacity: 33.4028307 + +- temperature: 66.0000000 + free_energy: 12.7463791 + entropy: 15.5813232 + heat_capacity: 35.1050156 + +- temperature: 68.0000000 + free_energy: 12.7141465 + entropy: 16.6542308 + heat_capacity: 36.7776411 + +- temperature: 70.0000000 + free_energy: 12.6797509 + entropy: 17.7440683 + heat_capacity: 38.4183058 + +- temperature: 72.0000000 + free_energy: 12.6431602 + entropy: 18.8489530 + heat_capacity: 40.0250697 + +- temperature: 74.0000000 + free_energy: 12.6043462 + entropy: 19.9671093 + heat_capacity: 41.5964044 + +- temperature: 76.0000000 + free_energy: 12.5632841 + entropy: 21.0968684 + heat_capacity: 43.1311476 + +- temperature: 78.0000000 + free_energy: 12.5199521 + entropy: 22.2366652 + heat_capacity: 44.6284600 + +- temperature: 80.0000000 + free_energy: 12.4743317 + entropy: 23.3850360 + heat_capacity: 46.0877860 + +- temperature: 82.0000000 + free_energy: 12.4264071 + entropy: 24.5406151 + heat_capacity: 47.5088176 + +- temperature: 84.0000000 + free_energy: 12.3761653 + entropy: 25.7021306 + heat_capacity: 48.8914618 + +- temperature: 86.0000000 + free_energy: 12.3235954 + entropy: 26.8684005 + heat_capacity: 50.2358109 + +- temperature: 88.0000000 + free_energy: 12.2686892 + entropy: 28.0383283 + heat_capacity: 51.5421158 + +- temperature: 90.0000000 + free_energy: 12.2114404 + entropy: 29.2108986 + heat_capacity: 52.8107621 + +- temperature: 92.0000000 + free_energy: 12.1518445 + entropy: 30.3851728 + heat_capacity: 54.0422488 + +- temperature: 94.0000000 + free_energy: 12.0898991 + entropy: 31.5602844 + heat_capacity: 55.2371694 + +- temperature: 96.0000000 + free_energy: 12.0256033 + entropy: 32.7354354 + heat_capacity: 56.3961949 + +- temperature: 98.0000000 + free_energy: 11.9589578 + entropy: 33.9098914 + heat_capacity: 57.5200593 + +- temperature: 100.0000000 + free_energy: 11.8899647 + entropy: 35.0829777 + heat_capacity: 58.6095467 + +- temperature: 102.0000000 + free_energy: 11.8186273 + entropy: 36.2540760 + heat_capacity: 59.6654796 + +- temperature: 104.0000000 + free_energy: 11.7449501 + entropy: 37.4226201 + heat_capacity: 60.6887091 + +- temperature: 106.0000000 + free_energy: 11.6689388 + entropy: 38.5880925 + heat_capacity: 61.6801068 + +- temperature: 108.0000000 + free_energy: 11.5906001 + entropy: 39.7500212 + heat_capacity: 62.6405567 + +- temperature: 110.0000000 + free_energy: 11.5099414 + entropy: 40.9079766 + heat_capacity: 63.5709495 + +- temperature: 112.0000000 + free_energy: 11.4269711 + entropy: 42.0615682 + heat_capacity: 64.4721767 + +- temperature: 114.0000000 + free_energy: 11.3416983 + entropy: 43.2104422 + heat_capacity: 65.3451264 + +- temperature: 116.0000000 + free_energy: 11.2541327 + entropy: 44.3542784 + heat_capacity: 66.1906789 + +- temperature: 118.0000000 + free_energy: 11.1642847 + entropy: 45.4927881 + heat_capacity: 67.0097043 + +- temperature: 120.0000000 + free_energy: 11.0721652 + entropy: 46.6257118 + heat_capacity: 67.8030587 + +- temperature: 122.0000000 + free_energy: 10.9777857 + entropy: 47.7528168 + heat_capacity: 68.5715831 + +- temperature: 124.0000000 + free_energy: 10.8811580 + entropy: 48.8738952 + heat_capacity: 69.3161008 + +- temperature: 126.0000000 + free_energy: 10.7822943 + entropy: 49.9887621 + heat_capacity: 70.0374164 + +- temperature: 128.0000000 + free_energy: 10.6812072 + entropy: 51.0972540 + heat_capacity: 70.7363148 + +- temperature: 130.0000000 + free_energy: 10.5779096 + entropy: 52.1992271 + heat_capacity: 71.4135599 + +- temperature: 132.0000000 + free_energy: 10.4724147 + entropy: 53.2945553 + heat_capacity: 72.0698947 + +- temperature: 134.0000000 + free_energy: 10.3647359 + entropy: 54.3831295 + heat_capacity: 72.7060402 + +- temperature: 136.0000000 + free_energy: 10.2548868 + entropy: 55.4648560 + heat_capacity: 73.3226959 + +- temperature: 138.0000000 + free_energy: 10.1428811 + entropy: 56.5396551 + heat_capacity: 73.9205393 + +- temperature: 140.0000000 + free_energy: 10.0287328 + entropy: 57.6074602 + heat_capacity: 74.5002261 + +- temperature: 142.0000000 + free_energy: 9.9124560 + entropy: 58.6682167 + heat_capacity: 75.0623903 + +- temperature: 144.0000000 + free_energy: 9.7940647 + entropy: 59.7218809 + heat_capacity: 75.6076447 + +- temperature: 146.0000000 + free_energy: 9.6735732 + entropy: 60.7684195 + heat_capacity: 76.1365811 + +- temperature: 148.0000000 + free_energy: 9.5509958 + entropy: 61.8078081 + heat_capacity: 76.6497704 + +- temperature: 150.0000000 + free_energy: 9.4263467 + entropy: 62.8400310 + heat_capacity: 77.1477638 + +- temperature: 152.0000000 + free_energy: 9.2996404 + entropy: 63.8650803 + heat_capacity: 77.6310923 + +- temperature: 154.0000000 + free_energy: 9.1708912 + entropy: 64.8829553 + heat_capacity: 78.1002681 + +- temperature: 156.0000000 + free_energy: 9.0401134 + entropy: 65.8936617 + heat_capacity: 78.5557845 + +- temperature: 158.0000000 + free_energy: 8.9073213 + entropy: 66.8972110 + heat_capacity: 78.9981167 + +- temperature: 160.0000000 + free_energy: 8.7725293 + entropy: 67.8936206 + heat_capacity: 79.4277225 + +- temperature: 162.0000000 + free_energy: 8.6357516 + entropy: 68.8829122 + heat_capacity: 79.8450425 + +- temperature: 164.0000000 + free_energy: 8.4970024 + entropy: 69.8651126 + heat_capacity: 80.2505009 + +- temperature: 166.0000000 + free_energy: 8.3562958 + entropy: 70.8402524 + heat_capacity: 80.6445061 + +- temperature: 168.0000000 + free_energy: 8.2136461 + entropy: 71.8083658 + heat_capacity: 81.0274510 + +- temperature: 170.0000000 + free_energy: 8.0690670 + entropy: 72.7694905 + heat_capacity: 81.3997138 + +- temperature: 172.0000000 + free_energy: 7.9225727 + entropy: 73.7236672 + heat_capacity: 81.7616583 + +- temperature: 174.0000000 + free_energy: 7.7741770 + entropy: 74.6709393 + heat_capacity: 82.1136347 + +- temperature: 176.0000000 + free_energy: 7.6238935 + entropy: 75.6113526 + heat_capacity: 82.4559799 + +- temperature: 178.0000000 + free_energy: 7.4717361 + entropy: 76.5449552 + heat_capacity: 82.7890179 + +- temperature: 180.0000000 + free_energy: 7.3177182 + entropy: 77.4717969 + heat_capacity: 83.1130606 + +- temperature: 182.0000000 + free_energy: 7.1618534 + entropy: 78.3919296 + heat_capacity: 83.4284082 + +- temperature: 184.0000000 + free_energy: 7.0041549 + entropy: 79.3054063 + heat_capacity: 83.7353494 + +- temperature: 186.0000000 + free_energy: 6.8446362 + entropy: 80.2122816 + heat_capacity: 84.0341620 + +- temperature: 188.0000000 + free_energy: 6.6833102 + entropy: 81.1126113 + heat_capacity: 84.3251135 + +- temperature: 190.0000000 + free_energy: 6.5201900 + entropy: 82.0064520 + heat_capacity: 84.6084610 + +- temperature: 192.0000000 + free_energy: 6.3552887 + entropy: 82.8938614 + heat_capacity: 84.8844524 + +- temperature: 194.0000000 + free_energy: 6.1886188 + entropy: 83.7748977 + heat_capacity: 85.1533261 + +- temperature: 196.0000000 + free_energy: 6.0201933 + entropy: 84.6496198 + heat_capacity: 85.4153115 + +- temperature: 198.0000000 + free_energy: 5.8500245 + entropy: 85.5180872 + heat_capacity: 85.6706296 + +- temperature: 200.0000000 + free_energy: 5.6781251 + entropy: 86.3803596 + heat_capacity: 85.9194931 + +- temperature: 202.0000000 + free_energy: 5.5045072 + entropy: 87.2364971 + heat_capacity: 86.1621070 + +- temperature: 204.0000000 + free_energy: 5.3291831 + entropy: 88.0865600 + heat_capacity: 86.3986686 + +- temperature: 206.0000000 + free_energy: 5.1521650 + entropy: 88.9306088 + heat_capacity: 86.6293678 + +- temperature: 208.0000000 + free_energy: 4.9734647 + entropy: 89.7687038 + heat_capacity: 86.8543879 + +- temperature: 210.0000000 + free_energy: 4.7930941 + entropy: 90.6009056 + heat_capacity: 87.0739052 + +- temperature: 212.0000000 + free_energy: 4.6110649 + entropy: 91.4272745 + heat_capacity: 87.2880897 + +- temperature: 214.0000000 + free_energy: 4.4273888 + entropy: 92.2478708 + heat_capacity: 87.4971052 + +- temperature: 216.0000000 + free_energy: 4.2420772 + entropy: 93.0627544 + heat_capacity: 87.7011098 + +- temperature: 218.0000000 + free_energy: 4.0551416 + entropy: 93.8719853 + heat_capacity: 87.9002556 + +- temperature: 220.0000000 + free_energy: 3.8665930 + entropy: 94.6756229 + heat_capacity: 88.0946894 + +- temperature: 222.0000000 + free_energy: 3.6764428 + entropy: 95.4737266 + heat_capacity: 88.2845528 + +- temperature: 224.0000000 + free_energy: 3.4847018 + entropy: 96.2663552 + heat_capacity: 88.4699823 + +- temperature: 226.0000000 + free_energy: 3.2913810 + entropy: 97.0535672 + heat_capacity: 88.6511096 + +- temperature: 228.0000000 + free_energy: 3.0964911 + entropy: 97.8354207 + heat_capacity: 88.8280619 + +- temperature: 230.0000000 + free_energy: 2.9000428 + entropy: 98.6119734 + heat_capacity: 89.0009617 + +- temperature: 232.0000000 + free_energy: 2.7020467 + entropy: 99.3832825 + heat_capacity: 89.1699275 + +- temperature: 234.0000000 + free_energy: 2.5025131 + entropy: 100.1494047 + heat_capacity: 89.3350734 + +- temperature: 236.0000000 + free_energy: 2.3014525 + entropy: 100.9103964 + heat_capacity: 89.4965097 + +- temperature: 238.0000000 + free_energy: 2.0988749 + entropy: 101.6663132 + heat_capacity: 89.6543431 + +- temperature: 240.0000000 + free_energy: 1.8947906 + entropy: 102.4172104 + heat_capacity: 89.8086762 + +- temperature: 242.0000000 + free_energy: 1.6892094 + entropy: 103.1631426 + heat_capacity: 89.9596085 + +- temperature: 244.0000000 + free_energy: 1.4821413 + entropy: 103.9041640 + heat_capacity: 90.1072360 + +- temperature: 246.0000000 + free_energy: 1.2735960 + entropy: 104.6403282 + heat_capacity: 90.2516514 + +- temperature: 248.0000000 + free_energy: 1.0635832 + entropy: 105.3716881 + heat_capacity: 90.3929444 + +- temperature: 250.0000000 + free_energy: 0.8521124 + entropy: 106.0982963 + heat_capacity: 90.5312016 + +- temperature: 252.0000000 + free_energy: 0.6391931 + entropy: 106.8202046 + heat_capacity: 90.6665068 + +- temperature: 254.0000000 + free_energy: 0.4248347 + entropy: 107.5374642 + heat_capacity: 90.7989409 + +- temperature: 256.0000000 + free_energy: 0.2090463 + entropy: 108.2501259 + heat_capacity: 90.9285823 + +- temperature: 258.0000000 + free_energy: -0.0081628 + entropy: 108.9582399 + heat_capacity: 91.0555068 + +- temperature: 260.0000000 + free_energy: -0.2267836 + entropy: 109.6618556 + heat_capacity: 91.1797876 + +- temperature: 262.0000000 + free_energy: -0.4468072 + entropy: 110.3610221 + heat_capacity: 91.3014956 + +- temperature: 264.0000000 + free_energy: -0.6682248 + entropy: 111.0557876 + heat_capacity: 91.4206995 + +- temperature: 266.0000000 + free_energy: -0.8910275 + entropy: 111.7462000 + heat_capacity: 91.5374657 + +- temperature: 268.0000000 + free_energy: -1.1152067 + entropy: 112.4323065 + heat_capacity: 91.6518585 + +- temperature: 270.0000000 + free_energy: -1.3407539 + entropy: 113.1141537 + heat_capacity: 91.7639401 + +- temperature: 272.0000000 + free_energy: -1.5676605 + entropy: 113.7917875 + heat_capacity: 91.8737708 + +- temperature: 274.0000000 + free_energy: -1.7959183 + entropy: 114.4652536 + heat_capacity: 91.9814090 + +- temperature: 276.0000000 + free_energy: -2.0255188 + entropy: 115.1345967 + heat_capacity: 92.0869113 + +- temperature: 278.0000000 + free_energy: -2.2564539 + entropy: 115.7998612 + heat_capacity: 92.1903324 + +- temperature: 280.0000000 + free_energy: -2.4887155 + entropy: 116.4610908 + heat_capacity: 92.2917255 + +- temperature: 282.0000000 + free_energy: -2.7222956 + entropy: 117.1183287 + heat_capacity: 92.3911420 + +- temperature: 284.0000000 + free_energy: -2.9571862 + entropy: 117.7716176 + heat_capacity: 92.4886317 + +- temperature: 286.0000000 + free_energy: -3.1933795 + entropy: 118.4209994 + heat_capacity: 92.5842431 + +- temperature: 288.0000000 + free_energy: -3.4308676 + entropy: 119.0665158 + heat_capacity: 92.6780229 + +- temperature: 290.0000000 + free_energy: -3.6696430 + entropy: 119.7082078 + heat_capacity: 92.7700168 + +- temperature: 292.0000000 + free_energy: -3.9096980 + entropy: 120.3461157 + heat_capacity: 92.8602687 + +- temperature: 294.0000000 + free_energy: -4.1510250 + entropy: 120.9802794 + heat_capacity: 92.9488214 + +- temperature: 296.0000000 + free_energy: -4.3936166 + entropy: 121.6107385 + heat_capacity: 93.0357165 + +- temperature: 298.0000000 + free_energy: -4.6374655 + entropy: 122.2375317 + heat_capacity: 93.1209942 + +- temperature: 300.0000000 + free_energy: -4.8825643 + entropy: 122.8606974 + heat_capacity: 93.2046936 + +- temperature: 302.0000000 + free_energy: -5.1289059 + entropy: 123.4802735 + heat_capacity: 93.2868526 + +- temperature: 304.0000000 + free_energy: -5.3764830 + entropy: 124.0962973 + heat_capacity: 93.3675080 + +- temperature: 306.0000000 + free_energy: -5.6252887 + entropy: 124.7088056 + heat_capacity: 93.4466957 + +- temperature: 308.0000000 + free_energy: -5.8753159 + entropy: 125.3178347 + heat_capacity: 93.5244503 + +- temperature: 310.0000000 + free_energy: -6.1265578 + entropy: 125.9234207 + heat_capacity: 93.6008055 + +- temperature: 312.0000000 + free_energy: -6.3790074 + entropy: 126.5255988 + heat_capacity: 93.6757942 + +- temperature: 314.0000000 + free_energy: -6.6326579 + entropy: 127.1244040 + heat_capacity: 93.7494480 + +- temperature: 316.0000000 + free_energy: -6.8875027 + entropy: 127.7198707 + heat_capacity: 93.8217980 + +- temperature: 318.0000000 + free_energy: -7.1435352 + entropy: 128.3120329 + heat_capacity: 93.8928742 + +- temperature: 320.0000000 + free_energy: -7.4007487 + entropy: 128.9009242 + heat_capacity: 93.9627059 + +- temperature: 322.0000000 + free_energy: -7.6591367 + entropy: 129.4865777 + heat_capacity: 94.0313212 + +- temperature: 324.0000000 + free_energy: -7.9186929 + entropy: 130.0690260 + heat_capacity: 94.0987480 + +- temperature: 326.0000000 + free_energy: -8.1794107 + entropy: 130.6483013 + heat_capacity: 94.1650130 + +- temperature: 328.0000000 + free_energy: -8.4412840 + entropy: 131.2244354 + heat_capacity: 94.2301423 + +- temperature: 330.0000000 + free_energy: -8.7043064 + entropy: 131.7974598 + heat_capacity: 94.2941613 + +- temperature: 332.0000000 + free_energy: -8.9684718 + entropy: 132.3674052 + heat_capacity: 94.3570946 + +- temperature: 334.0000000 + free_energy: -9.2337740 + entropy: 132.9343023 + heat_capacity: 94.4189663 + +- temperature: 336.0000000 + free_energy: -9.5002070 + entropy: 133.4981813 + heat_capacity: 94.4797998 + +- temperature: 338.0000000 + free_energy: -9.7677647 + entropy: 134.0590717 + heat_capacity: 94.5396178 + +- temperature: 340.0000000 + free_energy: -10.0364413 + entropy: 134.6170030 + heat_capacity: 94.5984424 + +- temperature: 342.0000000 + free_energy: -10.3062308 + entropy: 135.1720041 + heat_capacity: 94.6562952 + +- temperature: 344.0000000 + free_energy: -10.5771274 + entropy: 135.7241036 + heat_capacity: 94.7131971 + +- temperature: 346.0000000 + free_energy: -10.8491253 + entropy: 136.2733297 + heat_capacity: 94.7691685 + +- temperature: 348.0000000 + free_energy: -11.1222188 + entropy: 136.8197102 + heat_capacity: 94.8242294 + +- temperature: 350.0000000 + free_energy: -11.3964022 + entropy: 137.3632725 + heat_capacity: 94.8783990 + +- temperature: 352.0000000 + free_energy: -11.6716700 + entropy: 137.9040437 + heat_capacity: 94.9316963 + +- temperature: 354.0000000 + free_energy: -11.9480166 + entropy: 138.4420506 + heat_capacity: 94.9841396 + +- temperature: 356.0000000 + free_energy: -12.2254364 + entropy: 138.9773196 + heat_capacity: 95.0357468 + +- temperature: 358.0000000 + free_energy: -12.5039240 + entropy: 139.5098766 + heat_capacity: 95.0865353 + +- temperature: 360.0000000 + free_energy: -12.7834741 + entropy: 140.0397475 + heat_capacity: 95.1365221 + +- temperature: 362.0000000 + free_energy: -13.0640812 + entropy: 140.5669575 + heat_capacity: 95.1857239 + +- temperature: 364.0000000 + free_energy: -13.3457402 + entropy: 141.0915317 + heat_capacity: 95.2341566 + +- temperature: 366.0000000 + free_energy: -13.6284456 + entropy: 141.6134949 + heat_capacity: 95.2818361 + +- temperature: 368.0000000 + free_energy: -13.9121924 + entropy: 142.1328713 + heat_capacity: 95.3287776 + +- temperature: 370.0000000 + free_energy: -14.1969754 + entropy: 142.6496852 + heat_capacity: 95.3749962 + +- temperature: 372.0000000 + free_energy: -14.4827895 + entropy: 143.1639602 + heat_capacity: 95.4205064 + +- temperature: 374.0000000 + free_energy: -14.7696296 + entropy: 143.6757199 + heat_capacity: 95.4653225 + +- temperature: 376.0000000 + free_energy: -15.0574907 + entropy: 144.1849874 + heat_capacity: 95.5094582 + +- temperature: 378.0000000 + free_energy: -15.3463679 + entropy: 144.6917856 + heat_capacity: 95.5529272 + +- temperature: 380.0000000 + free_energy: -15.6362562 + entropy: 145.1961370 + heat_capacity: 95.5957426 + +- temperature: 382.0000000 + free_energy: -15.9271508 + entropy: 145.6980639 + heat_capacity: 95.6379174 + +- temperature: 384.0000000 + free_energy: -16.2190469 + entropy: 146.1975884 + heat_capacity: 95.6794640 + +- temperature: 386.0000000 + free_energy: -16.5119396 + entropy: 146.6947322 + heat_capacity: 95.7203948 + +- temperature: 388.0000000 + free_energy: -16.8058242 + entropy: 147.1895167 + heat_capacity: 95.7607216 + +- temperature: 390.0000000 + free_energy: -17.1006961 + entropy: 147.6819632 + heat_capacity: 95.8004563 + +- temperature: 392.0000000 + free_energy: -17.3965505 + entropy: 148.1720924 + heat_capacity: 95.8396102 + +- temperature: 394.0000000 + free_energy: -17.6933829 + entropy: 148.6599252 + heat_capacity: 95.8781945 + +- temperature: 396.0000000 + free_energy: -17.9911887 + entropy: 149.1454819 + heat_capacity: 95.9162199 + +- temperature: 398.0000000 + free_energy: -18.2899633 + entropy: 149.6287826 + heat_capacity: 95.9536972 + +- temperature: 400.0000000 + free_energy: -18.5897023 + entropy: 150.1098472 + heat_capacity: 95.9906367 + +- temperature: 402.0000000 + free_energy: -18.8904013 + entropy: 150.5886955 + heat_capacity: 96.0270486 + +- temperature: 404.0000000 + free_energy: -19.1920557 + entropy: 151.0653467 + heat_capacity: 96.0629426 + +- temperature: 406.0000000 + free_energy: -19.4946612 + entropy: 151.5398201 + heat_capacity: 96.0983286 + +- temperature: 408.0000000 + free_energy: -19.7982135 + entropy: 152.0121345 + heat_capacity: 96.1332159 + +- temperature: 410.0000000 + free_energy: -20.1027083 + entropy: 152.4823088 + heat_capacity: 96.1676138 + +- temperature: 412.0000000 + free_energy: -20.4081413 + entropy: 152.9503613 + heat_capacity: 96.2015313 + +- temperature: 414.0000000 + free_energy: -20.7145083 + entropy: 153.4163103 + heat_capacity: 96.2349772 + +- temperature: 416.0000000 + free_energy: -21.0218052 + entropy: 153.8801738 + heat_capacity: 96.2679601 + +- temperature: 418.0000000 + free_energy: -21.3300277 + entropy: 154.3419696 + heat_capacity: 96.3004884 + +- temperature: 420.0000000 + free_energy: -21.6391717 + entropy: 154.8017154 + heat_capacity: 96.3325704 + +- temperature: 422.0000000 + free_energy: -21.9492332 + entropy: 155.2594284 + heat_capacity: 96.3642141 + +- temperature: 424.0000000 + free_energy: -22.2602081 + entropy: 155.7151259 + heat_capacity: 96.3954275 + +- temperature: 426.0000000 + free_energy: -22.5720923 + entropy: 156.1688249 + heat_capacity: 96.4262181 + +- temperature: 428.0000000 + free_energy: -22.8848820 + entropy: 156.6205420 + heat_capacity: 96.4565935 + +- temperature: 430.0000000 + free_energy: -23.1985732 + entropy: 157.0702938 + heat_capacity: 96.4865611 + +- temperature: 432.0000000 + free_energy: -23.5131619 + entropy: 157.5180968 + heat_capacity: 96.5161280 + +- temperature: 434.0000000 + free_energy: -23.8286443 + entropy: 157.9639671 + heat_capacity: 96.5453014 + +- temperature: 436.0000000 + free_energy: -24.1450165 + entropy: 158.4079206 + heat_capacity: 96.5740881 + +- temperature: 438.0000000 + free_energy: -24.4622747 + entropy: 158.8499731 + heat_capacity: 96.6024948 + +- temperature: 440.0000000 + free_energy: -24.7804151 + entropy: 159.2901403 + heat_capacity: 96.6305282 + +- temperature: 442.0000000 + free_energy: -25.0994340 + entropy: 159.7284376 + heat_capacity: 96.6581947 + +- temperature: 444.0000000 + free_energy: -25.4193277 + entropy: 160.1648801 + heat_capacity: 96.6855006 + +- temperature: 446.0000000 + free_energy: -25.7400923 + entropy: 160.5994831 + heat_capacity: 96.7124521 + +- temperature: 448.0000000 + free_energy: -26.0617244 + entropy: 161.0322613 + heat_capacity: 96.7390553 + +- temperature: 450.0000000 + free_energy: -26.3842202 + entropy: 161.4632295 + heat_capacity: 96.7653161 + +- temperature: 452.0000000 + free_energy: -26.7075761 + entropy: 161.8924023 + heat_capacity: 96.7912402 + +- temperature: 454.0000000 + free_energy: -27.0317886 + entropy: 162.3197939 + heat_capacity: 96.8168334 + +- temperature: 456.0000000 + free_energy: -27.3568541 + entropy: 162.7454187 + heat_capacity: 96.8421013 + +- temperature: 458.0000000 + free_energy: -27.6827691 + entropy: 163.1692907 + heat_capacity: 96.8670492 + +- temperature: 460.0000000 + free_energy: -28.0095301 + entropy: 163.5914238 + heat_capacity: 96.8916825 + +- temperature: 462.0000000 + free_energy: -28.3371336 + entropy: 164.0118316 + heat_capacity: 96.9160065 + +- temperature: 464.0000000 + free_energy: -28.6655763 + entropy: 164.4305279 + heat_capacity: 96.9400262 + +- temperature: 466.0000000 + free_energy: -28.9948546 + entropy: 164.8475260 + heat_capacity: 96.9637467 + +- temperature: 468.0000000 + free_energy: -29.3249653 + entropy: 165.2628391 + heat_capacity: 96.9871728 + +- temperature: 470.0000000 + free_energy: -29.6559049 + entropy: 165.6764805 + heat_capacity: 97.0103095 + +- temperature: 472.0000000 + free_energy: -29.9876701 + entropy: 166.0884631 + heat_capacity: 97.0331613 + +- temperature: 474.0000000 + free_energy: -30.3202576 + entropy: 166.4987997 + heat_capacity: 97.0557330 + +- temperature: 476.0000000 + free_energy: -30.6536642 + entropy: 166.9075030 + heat_capacity: 97.0780290 + +- temperature: 478.0000000 + free_energy: -30.9878865 + entropy: 167.3145856 + heat_capacity: 97.1000538 + +- temperature: 480.0000000 + free_energy: -31.3229215 + entropy: 167.7200599 + heat_capacity: 97.1218117 + +- temperature: 482.0000000 + free_energy: -31.6587657 + entropy: 168.1239381 + heat_capacity: 97.1433070 + +- temperature: 484.0000000 + free_energy: -31.9954162 + entropy: 168.5262324 + heat_capacity: 97.1645439 + +- temperature: 486.0000000 + free_energy: -32.3328696 + entropy: 168.9269549 + heat_capacity: 97.1855265 + +- temperature: 488.0000000 + free_energy: -32.6711229 + entropy: 169.3261172 + heat_capacity: 97.2062587 + +- temperature: 490.0000000 + free_energy: -33.0101730 + entropy: 169.7237314 + heat_capacity: 97.2267446 + +- temperature: 492.0000000 + free_energy: -33.3500168 + entropy: 170.1198088 + heat_capacity: 97.2469879 + +- temperature: 494.0000000 + free_energy: -33.6906513 + entropy: 170.5143611 + heat_capacity: 97.2669925 + +- temperature: 496.0000000 + free_energy: -34.0320733 + entropy: 170.9073996 + heat_capacity: 97.2867621 + +- temperature: 498.0000000 + free_energy: -34.3742799 + entropy: 171.2989355 + heat_capacity: 97.3063003 + +- temperature: 500.0000000 + free_energy: -34.7172680 + entropy: 171.6889800 + heat_capacity: 97.3256107 + +- temperature: 502.0000000 + free_energy: -35.0610348 + entropy: 172.0775440 + heat_capacity: 97.3446968 + +- temperature: 504.0000000 + free_energy: -35.4055772 + entropy: 172.4646385 + heat_capacity: 97.3635620 + +- temperature: 506.0000000 + free_energy: -35.7508924 + entropy: 172.8502743 + heat_capacity: 97.3822098 + +- temperature: 508.0000000 + free_energy: -36.0969773 + entropy: 173.2344619 + heat_capacity: 97.4006433 + +- temperature: 510.0000000 + free_energy: -36.4438293 + entropy: 173.6172120 + heat_capacity: 97.4188659 + +- temperature: 512.0000000 + free_energy: -36.7914452 + entropy: 173.9985349 + heat_capacity: 97.4368808 + +- temperature: 514.0000000 + free_energy: -37.1398224 + entropy: 174.3784410 + heat_capacity: 97.4546910 + +- temperature: 516.0000000 + free_energy: -37.4889581 + entropy: 174.7569405 + heat_capacity: 97.4722997 + +- temperature: 518.0000000 + free_energy: -37.8388493 + entropy: 175.1340436 + heat_capacity: 97.4897098 + +- temperature: 520.0000000 + free_energy: -38.1894933 + entropy: 175.5097602 + heat_capacity: 97.5069244 + +- temperature: 522.0000000 + free_energy: -38.5408874 + entropy: 175.8841001 + heat_capacity: 97.5239462 + +- temperature: 524.0000000 + free_energy: -38.8930288 + entropy: 176.2570733 + heat_capacity: 97.5407782 + +- temperature: 526.0000000 + free_energy: -39.2459148 + entropy: 176.6286894 + heat_capacity: 97.5574231 + +- temperature: 528.0000000 + free_energy: -39.5995427 + entropy: 176.9989581 + heat_capacity: 97.5738837 + +- temperature: 530.0000000 + free_energy: -39.9539097 + entropy: 177.3678887 + heat_capacity: 97.5901627 + +- temperature: 532.0000000 + free_energy: -40.3090133 + entropy: 177.7354907 + heat_capacity: 97.6062628 + +- temperature: 534.0000000 + free_energy: -40.6648508 + entropy: 178.1017734 + heat_capacity: 97.6221864 + +- temperature: 536.0000000 + free_energy: -41.0214196 + entropy: 178.4667461 + heat_capacity: 97.6379363 + +- temperature: 538.0000000 + free_energy: -41.3787169 + entropy: 178.8304178 + heat_capacity: 97.6535148 + +- temperature: 540.0000000 + free_energy: -41.7367404 + entropy: 179.1927975 + heat_capacity: 97.6689245 + +- temperature: 542.0000000 + free_energy: -42.0954873 + entropy: 179.5538943 + heat_capacity: 97.6841677 + +- temperature: 544.0000000 + free_energy: -42.4549551 + entropy: 179.9137168 + heat_capacity: 97.6992469 + +- temperature: 546.0000000 + free_energy: -42.8151413 + entropy: 180.2722740 + heat_capacity: 97.7141644 + +- temperature: 548.0000000 + free_energy: -43.1760433 + entropy: 180.6295744 + heat_capacity: 97.7289224 + +- temperature: 550.0000000 + free_energy: -43.5376588 + entropy: 180.9856266 + heat_capacity: 97.7435233 + +- temperature: 552.0000000 + free_energy: -43.8999850 + entropy: 181.3404392 + heat_capacity: 97.7579691 + +- temperature: 554.0000000 + free_energy: -44.2630197 + entropy: 181.6940205 + heat_capacity: 97.7722622 + +- temperature: 556.0000000 + free_energy: -44.6267603 + entropy: 182.0463789 + heat_capacity: 97.7864046 + +- temperature: 558.0000000 + free_energy: -44.9912044 + entropy: 182.3975225 + heat_capacity: 97.8003984 + +- temperature: 560.0000000 + free_energy: -45.3563496 + entropy: 182.7474597 + heat_capacity: 97.8142458 + +- temperature: 562.0000000 + free_energy: -45.7221934 + entropy: 183.0961984 + heat_capacity: 97.8279486 + +- temperature: 564.0000000 + free_energy: -46.0887336 + entropy: 183.4437467 + heat_capacity: 97.8415090 + +- temperature: 566.0000000 + free_energy: -46.4559676 + entropy: 183.7901124 + heat_capacity: 97.8549288 + +- temperature: 568.0000000 + free_energy: -46.8238932 + entropy: 184.1353036 + heat_capacity: 97.8682101 + +- temperature: 570.0000000 + free_energy: -47.1925081 + entropy: 184.4793278 + heat_capacity: 97.8813546 + +- temperature: 572.0000000 + free_energy: -47.5618098 + entropy: 184.8221928 + heat_capacity: 97.8943643 + +- temperature: 574.0000000 + free_energy: -47.9317961 + entropy: 185.1639063 + heat_capacity: 97.9072409 + +- temperature: 576.0000000 + free_energy: -48.3024646 + entropy: 185.5044757 + heat_capacity: 97.9199864 + +- temperature: 578.0000000 + free_energy: -48.6738132 + entropy: 185.8439087 + heat_capacity: 97.9326023 + +- temperature: 580.0000000 + free_energy: -49.0458395 + entropy: 186.1822125 + heat_capacity: 97.9450906 + +- temperature: 582.0000000 + free_energy: -49.4185413 + entropy: 186.5193945 + heat_capacity: 97.9574529 + +- temperature: 584.0000000 + free_energy: -49.7919164 + entropy: 186.8554620 + heat_capacity: 97.9696908 + +- temperature: 586.0000000 + free_energy: -50.1659624 + entropy: 187.1904221 + heat_capacity: 97.9818060 + +- temperature: 588.0000000 + free_energy: -50.5406773 + entropy: 187.5242821 + heat_capacity: 97.9938003 + +- temperature: 590.0000000 + free_energy: -50.9160588 + entropy: 187.8570490 + heat_capacity: 98.0056750 + +- temperature: 592.0000000 + free_energy: -51.2921048 + entropy: 188.1887297 + heat_capacity: 98.0174319 + +- temperature: 594.0000000 + free_energy: -51.6688130 + entropy: 188.5193312 + heat_capacity: 98.0290725 + +- temperature: 596.0000000 + free_energy: -52.0461814 + entropy: 188.8488604 + heat_capacity: 98.0405982 + +- temperature: 598.0000000 + free_energy: -52.4242078 + entropy: 189.1773241 + heat_capacity: 98.0520107 + +- temperature: 600.0000000 + free_energy: -52.8028900 + entropy: 189.5047289 + heat_capacity: 98.0633113 + +- temperature: 602.0000000 + free_energy: -53.1822260 + entropy: 189.8310817 + heat_capacity: 98.0745015 + +- temperature: 604.0000000 + free_energy: -53.5622136 + entropy: 190.1563890 + heat_capacity: 98.0855828 + +- temperature: 606.0000000 + free_energy: -53.9428508 + entropy: 190.4806573 + heat_capacity: 98.0965565 + +- temperature: 608.0000000 + free_energy: -54.3241356 + entropy: 190.8038931 + heat_capacity: 98.1074240 + +- temperature: 610.0000000 + free_energy: -54.7060657 + entropy: 191.1261030 + heat_capacity: 98.1181867 + +- temperature: 612.0000000 + free_energy: -55.0886393 + entropy: 191.4472932 + heat_capacity: 98.1288460 + +- temperature: 614.0000000 + free_energy: -55.4718542 + entropy: 191.7674701 + heat_capacity: 98.1394031 + +- temperature: 616.0000000 + free_energy: -55.8557085 + entropy: 192.0866399 + heat_capacity: 98.1498593 + +- temperature: 618.0000000 + free_energy: -56.2402001 + entropy: 192.4048089 + heat_capacity: 98.1602159 + +- temperature: 620.0000000 + free_energy: -56.6253271 + entropy: 192.7219832 + heat_capacity: 98.1704742 + +- temperature: 622.0000000 + free_energy: -57.0110874 + entropy: 193.0381688 + heat_capacity: 98.1806354 + +- temperature: 624.0000000 + free_energy: -57.3974791 + entropy: 193.3533719 + heat_capacity: 98.1907007 + +- temperature: 626.0000000 + free_energy: -57.7845002 + entropy: 193.6675984 + heat_capacity: 98.2006714 + +- temperature: 628.0000000 + free_energy: -58.1721488 + entropy: 193.9808542 + heat_capacity: 98.2105485 + +- temperature: 630.0000000 + free_energy: -58.5604230 + entropy: 194.2931452 + heat_capacity: 98.2203333 + +- temperature: 632.0000000 + free_energy: -58.9493208 + entropy: 194.6044773 + heat_capacity: 98.2300268 + +- temperature: 634.0000000 + free_energy: -59.3388403 + entropy: 194.9148562 + heat_capacity: 98.2396303 + +- temperature: 636.0000000 + free_energy: -59.7289796 + entropy: 195.2242876 + heat_capacity: 98.2491448 + +- temperature: 638.0000000 + free_energy: -60.1197368 + entropy: 195.5327772 + heat_capacity: 98.2585715 + +- temperature: 640.0000000 + free_energy: -60.5111101 + entropy: 195.8403306 + heat_capacity: 98.2679113 + +- temperature: 642.0000000 + free_energy: -60.9030975 + entropy: 196.1469535 + heat_capacity: 98.2771654 + +- temperature: 644.0000000 + free_energy: -61.2956973 + entropy: 196.4526513 + heat_capacity: 98.2863348 + +- temperature: 646.0000000 + free_energy: -61.6889075 + entropy: 196.7574294 + heat_capacity: 98.2954205 + +- temperature: 648.0000000 + free_energy: -62.0827264 + entropy: 197.0612934 + heat_capacity: 98.3044235 + +- temperature: 650.0000000 + free_energy: -62.4771521 + entropy: 197.3642486 + heat_capacity: 98.3133449 + +- temperature: 652.0000000 + free_energy: -62.8721828 + entropy: 197.6663004 + heat_capacity: 98.3221855 + +- temperature: 654.0000000 + free_energy: -63.2678167 + entropy: 197.9674540 + heat_capacity: 98.3309465 + +- temperature: 656.0000000 + free_energy: -63.6640520 + entropy: 198.2677147 + heat_capacity: 98.3396287 + +- temperature: 658.0000000 + free_energy: -64.0608869 + entropy: 198.5670876 + heat_capacity: 98.3482330 + +- temperature: 660.0000000 + free_energy: -64.4583197 + entropy: 198.8655780 + heat_capacity: 98.3567604 + +- temperature: 662.0000000 + free_energy: -64.8563487 + entropy: 199.1631909 + heat_capacity: 98.3652119 + +- temperature: 664.0000000 + free_energy: -65.2549719 + entropy: 199.4599314 + heat_capacity: 98.3735882 + +- temperature: 666.0000000 + free_energy: -65.6541878 + entropy: 199.7558045 + heat_capacity: 98.3818903 + +- temperature: 668.0000000 + free_energy: -66.0539946 + entropy: 200.0508153 + heat_capacity: 98.3901190 + +- temperature: 670.0000000 + free_energy: -66.4543905 + entropy: 200.3449686 + heat_capacity: 98.3982753 + +- temperature: 672.0000000 + free_energy: -66.8553739 + entropy: 200.6382693 + heat_capacity: 98.4063599 + +- temperature: 674.0000000 + free_energy: -67.2569430 + entropy: 200.9307223 + heat_capacity: 98.4143737 + +- temperature: 676.0000000 + free_energy: -67.6590962 + entropy: 201.2223324 + heat_capacity: 98.4223176 + +- temperature: 678.0000000 + free_energy: -68.0618318 + entropy: 201.5131045 + heat_capacity: 98.4301922 + +- temperature: 680.0000000 + free_energy: -68.4651481 + entropy: 201.8030431 + heat_capacity: 98.4379985 + +- temperature: 682.0000000 + free_energy: -68.8690434 + entropy: 202.0921531 + heat_capacity: 98.4457371 + +- temperature: 684.0000000 + free_energy: -69.2735161 + entropy: 202.3804390 + heat_capacity: 98.4534090 + +- temperature: 686.0000000 + free_energy: -69.6785646 + entropy: 202.6679055 + heat_capacity: 98.4610147 + +- temperature: 688.0000000 + free_energy: -70.0841872 + entropy: 202.9545572 + heat_capacity: 98.4685552 + +- temperature: 690.0000000 + free_energy: -70.4903823 + entropy: 203.2403986 + heat_capacity: 98.4760311 + +- temperature: 692.0000000 + free_energy: -70.8971483 + entropy: 203.5254343 + heat_capacity: 98.4834432 + +- temperature: 694.0000000 + free_energy: -71.3044835 + entropy: 203.8096686 + heat_capacity: 98.4907922 + +- temperature: 696.0000000 + free_energy: -71.7123864 + entropy: 204.0931060 + heat_capacity: 98.4980788 + +- temperature: 698.0000000 + free_energy: -72.1208554 + entropy: 204.3757510 + heat_capacity: 98.5053037 + +- temperature: 700.0000000 + free_energy: -72.5298889 + entropy: 204.6576078 + heat_capacity: 98.5124676 + +- temperature: 702.0000000 + free_energy: -72.9394853 + entropy: 204.9386808 + heat_capacity: 98.5195712 + +- temperature: 704.0000000 + free_energy: -73.3496431 + entropy: 205.2189743 + heat_capacity: 98.5266152 + +- temperature: 706.0000000 + free_energy: -73.7603607 + entropy: 205.4984925 + heat_capacity: 98.5336001 + +- temperature: 708.0000000 + free_energy: -74.1716365 + entropy: 205.7772397 + heat_capacity: 98.5405268 + +- temperature: 710.0000000 + free_energy: -74.5834691 + entropy: 206.0552200 + heat_capacity: 98.5473957 + +- temperature: 712.0000000 + free_energy: -74.9958569 + entropy: 206.3324377 + heat_capacity: 98.5542077 + +- temperature: 714.0000000 + free_energy: -75.4087984 + entropy: 206.6088967 + heat_capacity: 98.5609632 + +- temperature: 716.0000000 + free_energy: -75.8222920 + entropy: 206.8846013 + heat_capacity: 98.5676629 + +- temperature: 718.0000000 + free_energy: -76.2363363 + entropy: 207.1595554 + heat_capacity: 98.5743074 + +- temperature: 720.0000000 + free_energy: -76.6509297 + entropy: 207.4337631 + heat_capacity: 98.5808973 + +- temperature: 722.0000000 + free_energy: -77.0660708 + entropy: 207.7072284 + heat_capacity: 98.5874332 + +- temperature: 724.0000000 + free_energy: -77.4817581 + entropy: 207.9799552 + heat_capacity: 98.5939158 + +- temperature: 726.0000000 + free_energy: -77.8979902 + entropy: 208.2519475 + heat_capacity: 98.6003455 + +- temperature: 728.0000000 + free_energy: -78.3147654 + entropy: 208.5232091 + heat_capacity: 98.6067229 + +- temperature: 730.0000000 + free_energy: -78.7320825 + entropy: 208.7937439 + heat_capacity: 98.6130487 + +- temperature: 732.0000000 + free_energy: -79.1499399 + entropy: 209.0635558 + heat_capacity: 98.6193233 + +- temperature: 734.0000000 + free_energy: -79.5683363 + entropy: 209.3326486 + heat_capacity: 98.6255474 + +- temperature: 736.0000000 + free_energy: -79.9872701 + entropy: 209.6010260 + heat_capacity: 98.6317214 + +- temperature: 738.0000000 + free_energy: -80.4067399 + entropy: 209.8686918 + heat_capacity: 98.6378458 + +- temperature: 740.0000000 + free_energy: -80.8267444 + entropy: 210.1356497 + heat_capacity: 98.6439213 + +- temperature: 742.0000000 + free_energy: -81.2472820 + entropy: 210.4019034 + heat_capacity: 98.6499483 + +- temperature: 744.0000000 + free_energy: -81.6683515 + entropy: 210.6674566 + heat_capacity: 98.6559274 + +- temperature: 746.0000000 + free_energy: -82.0899514 + entropy: 210.9323128 + heat_capacity: 98.6618590 + +- temperature: 748.0000000 + free_energy: -82.5120803 + entropy: 211.1964758 + heat_capacity: 98.6677437 + +- temperature: 750.0000000 + free_energy: -82.9347368 + entropy: 211.4599490 + heat_capacity: 98.6735819 + +- temperature: 752.0000000 + free_energy: -83.3579196 + entropy: 211.7227361 + heat_capacity: 98.6793741 + +- temperature: 754.0000000 + free_energy: -83.7816273 + entropy: 211.9848405 + heat_capacity: 98.6851209 + +- temperature: 756.0000000 + free_energy: -84.2058585 + entropy: 212.2462657 + heat_capacity: 98.6908226 + +- temperature: 758.0000000 + free_energy: -84.6306119 + entropy: 212.5070153 + heat_capacity: 98.6964798 + +- temperature: 760.0000000 + free_energy: -85.0558861 + entropy: 212.7670926 + heat_capacity: 98.7020929 + +- temperature: 762.0000000 + free_energy: -85.4816799 + entropy: 213.0265011 + heat_capacity: 98.7076623 + +- temperature: 764.0000000 + free_energy: -85.9079917 + entropy: 213.2852442 + heat_capacity: 98.7131886 + +- temperature: 766.0000000 + free_energy: -86.3348204 + entropy: 213.5433252 + heat_capacity: 98.7186721 + +- temperature: 768.0000000 + free_energy: -86.7621646 + entropy: 213.8007475 + heat_capacity: 98.7241133 + +- temperature: 770.0000000 + free_energy: -87.1900229 + entropy: 214.0575144 + heat_capacity: 98.7295127 + +- temperature: 772.0000000 + free_energy: -87.6183942 + entropy: 214.3136292 + heat_capacity: 98.7348706 + +- temperature: 774.0000000 + free_energy: -88.0472770 + entropy: 214.5690951 + heat_capacity: 98.7401875 + +- temperature: 776.0000000 + free_energy: -88.4766701 + entropy: 214.8239155 + heat_capacity: 98.7454638 + +- temperature: 778.0000000 + free_energy: -88.9065723 + entropy: 215.0780934 + heat_capacity: 98.7506999 + +- temperature: 780.0000000 + free_energy: -89.3369821 + entropy: 215.3316322 + heat_capacity: 98.7558963 + +- temperature: 782.0000000 + free_energy: -89.7678984 + entropy: 215.5845350 + heat_capacity: 98.7610532 + +- temperature: 784.0000000 + free_energy: -90.1993198 + entropy: 215.8368049 + heat_capacity: 98.7661711 + +- temperature: 786.0000000 + free_energy: -90.6312452 + entropy: 216.0884451 + heat_capacity: 98.7712505 + +- temperature: 788.0000000 + free_energy: -91.0636732 + entropy: 216.3394586 + heat_capacity: 98.7762916 + +- temperature: 790.0000000 + free_energy: -91.4966026 + entropy: 216.5898486 + heat_capacity: 98.7812949 + +- temperature: 792.0000000 + free_energy: -91.9300322 + entropy: 216.8396181 + heat_capacity: 98.7862608 + +- temperature: 794.0000000 + free_energy: -92.3639606 + entropy: 217.0887701 + heat_capacity: 98.7911896 + +- temperature: 796.0000000 + free_energy: -92.7983868 + entropy: 217.3373077 + heat_capacity: 98.7960816 + +- temperature: 798.0000000 + free_energy: -93.2333095 + entropy: 217.5852338 + heat_capacity: 98.8009373 + +- temperature: 800.0000000 + free_energy: -93.6687274 + entropy: 217.8325515 + heat_capacity: 98.8057570 + +- temperature: 802.0000000 + free_energy: -94.1046393 + entropy: 218.0792636 + heat_capacity: 98.8105411 + +- temperature: 804.0000000 + free_energy: -94.5410440 + entropy: 218.3253731 + heat_capacity: 98.8152899 + +- temperature: 806.0000000 + free_energy: -94.9779404 + entropy: 218.5708829 + heat_capacity: 98.8200037 + +- temperature: 808.0000000 + free_energy: -95.4153271 + entropy: 218.8157959 + heat_capacity: 98.8246830 + +- temperature: 810.0000000 + free_energy: -95.8532032 + entropy: 219.0601150 + heat_capacity: 98.8293279 + +- temperature: 812.0000000 + free_energy: -96.2915672 + entropy: 219.3038429 + heat_capacity: 98.8339390 + +- temperature: 814.0000000 + free_energy: -96.7304181 + entropy: 219.5469826 + heat_capacity: 98.8385164 + +- temperature: 816.0000000 + free_energy: -97.1697547 + entropy: 219.7895368 + heat_capacity: 98.8430605 + +- temperature: 818.0000000 + free_energy: -97.6095759 + entropy: 220.0315083 + heat_capacity: 98.8475717 + +- temperature: 820.0000000 + free_energy: -98.0498804 + entropy: 220.2728999 + heat_capacity: 98.8520503 + +- temperature: 822.0000000 + free_energy: -98.4906671 + entropy: 220.5137144 + heat_capacity: 98.8564965 + +- temperature: 824.0000000 + free_energy: -98.9319349 + entropy: 220.7539543 + heat_capacity: 98.8609107 + +- temperature: 826.0000000 + free_energy: -99.3736825 + entropy: 220.9936226 + heat_capacity: 98.8652932 + +- temperature: 828.0000000 + free_energy: -99.8159090 + entropy: 221.2327218 + heat_capacity: 98.8696443 + +- temperature: 830.0000000 + free_energy: -100.2586130 + entropy: 221.4712546 + heat_capacity: 98.8739642 + +- temperature: 832.0000000 + free_energy: -100.7017936 + entropy: 221.7092237 + heat_capacity: 98.8782534 + +- temperature: 834.0000000 + free_energy: -101.1454496 + entropy: 221.9466317 + heat_capacity: 98.8825120 + +- temperature: 836.0000000 + free_energy: -101.5895798 + entropy: 222.1834812 + heat_capacity: 98.8867404 + +- temperature: 838.0000000 + free_energy: -102.0341831 + entropy: 222.4197749 + heat_capacity: 98.8909389 + +- temperature: 840.0000000 + free_energy: -102.4792585 + entropy: 222.6555152 + heat_capacity: 98.8951076 + +- temperature: 842.0000000 + free_energy: -102.9248048 + entropy: 222.8907048 + heat_capacity: 98.8992470 + +- temperature: 844.0000000 + free_energy: -103.3708210 + entropy: 223.1253462 + heat_capacity: 98.9033573 + +- temperature: 846.0000000 + free_energy: -103.8173058 + entropy: 223.3594419 + heat_capacity: 98.9074387 + +- temperature: 848.0000000 + free_energy: -104.2642584 + entropy: 223.5929945 + heat_capacity: 98.9114915 + +- temperature: 850.0000000 + free_energy: -104.7116775 + entropy: 223.8260064 + heat_capacity: 98.9155160 + +- temperature: 852.0000000 + free_energy: -105.1595620 + entropy: 224.0584801 + heat_capacity: 98.9195125 + +- temperature: 854.0000000 + free_energy: -105.6079110 + entropy: 224.2904181 + heat_capacity: 98.9234812 + +- temperature: 856.0000000 + free_energy: -106.0567233 + entropy: 224.5218227 + heat_capacity: 98.9274224 + +- temperature: 858.0000000 + free_energy: -106.5059980 + entropy: 224.7526965 + heat_capacity: 98.9313363 + +- temperature: 860.0000000 + free_energy: -106.9557338 + entropy: 224.9830419 + heat_capacity: 98.9352231 + +- temperature: 862.0000000 + free_energy: -107.4059298 + entropy: 225.2128612 + heat_capacity: 98.9390832 + +- temperature: 864.0000000 + free_energy: -107.8565849 + entropy: 225.4421568 + heat_capacity: 98.9429167 + +- temperature: 866.0000000 + free_energy: -108.3076981 + entropy: 225.6709310 + heat_capacity: 98.9467239 + +- temperature: 868.0000000 + free_energy: -108.7592683 + entropy: 225.8991863 + heat_capacity: 98.9505051 + +- temperature: 870.0000000 + free_energy: -109.2112945 + entropy: 226.1269249 + heat_capacity: 98.9542605 + +- temperature: 872.0000000 + free_energy: -109.6637756 + entropy: 226.3541492 + heat_capacity: 98.9579903 + +- temperature: 874.0000000 + free_energy: -110.1167107 + entropy: 226.5808614 + heat_capacity: 98.9616947 + +- temperature: 876.0000000 + free_energy: -110.5700987 + entropy: 226.8070639 + heat_capacity: 98.9653740 + +- temperature: 878.0000000 + free_energy: -111.0239386 + entropy: 227.0327588 + heat_capacity: 98.9690284 + +- temperature: 880.0000000 + free_energy: -111.4782294 + entropy: 227.2579486 + heat_capacity: 98.9726582 + +- temperature: 882.0000000 + free_energy: -111.9329701 + entropy: 227.4826353 + heat_capacity: 98.9762635 + +- temperature: 884.0000000 + free_energy: -112.3881596 + entropy: 227.7068212 + heat_capacity: 98.9798445 + +- temperature: 886.0000000 + free_energy: -112.8437970 + entropy: 227.9305086 + heat_capacity: 98.9834015 + +- temperature: 888.0000000 + free_energy: -113.2998813 + entropy: 228.1536996 + heat_capacity: 98.9869348 + +- temperature: 890.0000000 + free_energy: -113.7564115 + entropy: 228.3763964 + heat_capacity: 98.9904444 + +- temperature: 892.0000000 + free_energy: -114.2133866 + entropy: 228.5986012 + heat_capacity: 98.9939307 + +- temperature: 894.0000000 + free_energy: -114.6708056 + entropy: 228.8203161 + heat_capacity: 98.9973937 + +- temperature: 896.0000000 + free_energy: -115.1286675 + entropy: 229.0415433 + heat_capacity: 99.0008339 + +- temperature: 898.0000000 + free_energy: -115.5869714 + entropy: 229.2622848 + heat_capacity: 99.0042512 + +- temperature: 900.0000000 + free_energy: -116.0457163 + entropy: 229.4825429 + heat_capacity: 99.0076460 + +- temperature: 902.0000000 + free_energy: -116.5049013 + entropy: 229.7023195 + heat_capacity: 99.0110184 + +- temperature: 904.0000000 + free_energy: -116.9645253 + entropy: 229.9216168 + heat_capacity: 99.0143686 + +- temperature: 906.0000000 + free_energy: -117.4245874 + entropy: 230.1404369 + heat_capacity: 99.0176968 + +- temperature: 908.0000000 + free_energy: -117.8850867 + entropy: 230.3587817 + heat_capacity: 99.0210033 + +- temperature: 910.0000000 + free_energy: -118.3460222 + entropy: 230.5766534 + heat_capacity: 99.0242881 + +- temperature: 912.0000000 + free_energy: -118.8073930 + entropy: 230.7940540 + heat_capacity: 99.0275515 + +- temperature: 914.0000000 + free_energy: -119.2691981 + entropy: 231.0109855 + heat_capacity: 99.0307937 + +- temperature: 916.0000000 + free_energy: -119.7314367 + entropy: 231.2274498 + heat_capacity: 99.0340149 + +- temperature: 918.0000000 + free_energy: -120.1941076 + entropy: 231.4434491 + heat_capacity: 99.0372152 + +- temperature: 920.0000000 + free_energy: -120.6572101 + entropy: 231.6589852 + heat_capacity: 99.0403948 + +- temperature: 922.0000000 + free_energy: -121.1207433 + entropy: 231.8740602 + heat_capacity: 99.0435539 + +- temperature: 924.0000000 + free_energy: -121.5847061 + entropy: 232.0886759 + heat_capacity: 99.0466927 + +- temperature: 926.0000000 + free_energy: -122.0490977 + entropy: 232.3028344 + heat_capacity: 99.0498113 + +- temperature: 928.0000000 + free_energy: -122.5139171 + entropy: 232.5165375 + heat_capacity: 99.0529099 + +- temperature: 930.0000000 + free_energy: -122.9791635 + entropy: 232.7297872 + heat_capacity: 99.0559887 + +- temperature: 932.0000000 + free_energy: -123.4448360 + entropy: 232.9425854 + heat_capacity: 99.0590479 + +- temperature: 934.0000000 + free_energy: -123.9109336 + entropy: 233.1549340 + heat_capacity: 99.0620876 + +- temperature: 936.0000000 + free_energy: -124.3774554 + entropy: 233.3668348 + heat_capacity: 99.0651079 + +- temperature: 938.0000000 + free_energy: -124.8444006 + entropy: 233.5782897 + heat_capacity: 99.0681092 + +- temperature: 940.0000000 + free_energy: -125.3117683 + entropy: 233.7893007 + heat_capacity: 99.0710914 + +- temperature: 942.0000000 + free_energy: -125.7795575 + entropy: 233.9998695 + heat_capacity: 99.0740548 + +- temperature: 944.0000000 + free_energy: -126.2477675 + entropy: 234.2099979 + heat_capacity: 99.0769995 + +- temperature: 946.0000000 + free_energy: -126.7163972 + entropy: 234.4196879 + heat_capacity: 99.0799257 + +- temperature: 948.0000000 + free_energy: -127.1854459 + entropy: 234.6289411 + heat_capacity: 99.0828335 + +- temperature: 950.0000000 + free_energy: -127.6549127 + entropy: 234.8377595 + heat_capacity: 99.0857232 + +- temperature: 952.0000000 + free_energy: -128.1247967 + entropy: 235.0461448 + heat_capacity: 99.0885947 + +- temperature: 954.0000000 + free_energy: -128.5950970 + entropy: 235.2540987 + heat_capacity: 99.0914484 + +- temperature: 956.0000000 + free_energy: -129.0658128 + entropy: 235.4616231 + heat_capacity: 99.0942843 + +- temperature: 958.0000000 + free_energy: -129.5369432 + entropy: 235.6687197 + heat_capacity: 99.0971026 + +- temperature: 960.0000000 + free_energy: -130.0084874 + entropy: 235.8753903 + heat_capacity: 99.0999034 + +- temperature: 962.0000000 + free_energy: -130.4804445 + entropy: 236.0816366 + heat_capacity: 99.1026869 + +- temperature: 964.0000000 + free_energy: -130.9528136 + entropy: 236.2874603 + heat_capacity: 99.1054532 + +- temperature: 966.0000000 + free_energy: -131.4255940 + entropy: 236.4928631 + heat_capacity: 99.1082024 + +- temperature: 968.0000000 + free_energy: -131.8987848 + entropy: 236.6978468 + heat_capacity: 99.1109348 + +- temperature: 970.0000000 + free_energy: -132.3723851 + entropy: 236.9024130 + heat_capacity: 99.1136504 + +- temperature: 972.0000000 + free_energy: -132.8463942 + entropy: 237.1065634 + heat_capacity: 99.1163494 + +- temperature: 974.0000000 + free_energy: -133.3208111 + entropy: 237.3102997 + heat_capacity: 99.1190319 + +- temperature: 976.0000000 + free_energy: -133.7956351 + entropy: 237.5136236 + heat_capacity: 99.1216980 + +- temperature: 978.0000000 + free_energy: -134.2708653 + entropy: 237.7165368 + heat_capacity: 99.1243479 + +- temperature: 980.0000000 + free_energy: -134.7465010 + entropy: 237.9190407 + heat_capacity: 99.1269817 + +- temperature: 982.0000000 + free_energy: -135.2225412 + entropy: 238.1211372 + heat_capacity: 99.1295995 + +- temperature: 984.0000000 + free_energy: -135.6989853 + entropy: 238.3228278 + heat_capacity: 99.1322015 + +- temperature: 986.0000000 + free_energy: -136.1758323 + entropy: 238.5241142 + heat_capacity: 99.1347878 + +- temperature: 988.0000000 + free_energy: -136.6530814 + entropy: 238.7249979 + heat_capacity: 99.1373585 + +- temperature: 990.0000000 + free_energy: -137.1307320 + entropy: 238.9254806 + heat_capacity: 99.1399138 + +- temperature: 992.0000000 + free_energy: -137.6087831 + entropy: 239.1255637 + heat_capacity: 99.1424537 + +- temperature: 994.0000000 + free_energy: -138.0872340 + entropy: 239.3252490 + heat_capacity: 99.1449784 + +- temperature: 996.0000000 + free_energy: -138.5660838 + entropy: 239.5245380 + heat_capacity: 99.1474880 + +- temperature: 998.0000000 + free_energy: -139.0453319 + entropy: 239.7234322 + heat_capacity: 99.1499827 + +- temperature: 1000.0000000 + free_energy: -139.5249773 + entropy: 239.9219332 + heat_capacity: 99.1524625 + +- temperature: 1002.0000000 + free_energy: -140.0050193 + entropy: 240.1200426 + heat_capacity: 99.1549275 + +- temperature: 1004.0000000 + free_energy: -140.4854572 + entropy: 240.3177618 + heat_capacity: 99.1573779 + +- temperature: 1006.0000000 + free_energy: -140.9662901 + entropy: 240.5150924 + heat_capacity: 99.1598139 + +- temperature: 1008.0000000 + free_energy: -141.4475173 + entropy: 240.7120359 + heat_capacity: 99.1622354 + +- temperature: 1010.0000000 + free_energy: -141.9291380 + entropy: 240.9085939 + heat_capacity: 99.1646427 + +- temperature: 1012.0000000 + free_energy: -142.4111514 + entropy: 241.1047677 + heat_capacity: 99.1670358 + +- temperature: 1014.0000000 + free_energy: -142.8935568 + entropy: 241.3005589 + heat_capacity: 99.1694148 + +- temperature: 1016.0000000 + free_energy: -143.3763534 + entropy: 241.4959690 + heat_capacity: 99.1717799 + +- temperature: 1018.0000000 + free_energy: -143.8595404 + entropy: 241.6909995 + heat_capacity: 99.1741312 + +- temperature: 1020.0000000 + free_energy: -144.3431172 + entropy: 241.8856518 + heat_capacity: 99.1764687 + +- temperature: 1022.0000000 + free_energy: -144.8270828 + entropy: 242.0799273 + heat_capacity: 99.1787926 + +- temperature: 1024.0000000 + free_energy: -145.3114366 + entropy: 242.2738275 + heat_capacity: 99.1811030 + +- temperature: 1026.0000000 + free_energy: -145.7961779 + entropy: 242.4673540 + heat_capacity: 99.1834000 + +- temperature: 1028.0000000 + free_energy: -146.2813058 + entropy: 242.6605079 + heat_capacity: 99.1856837 + +- temperature: 1030.0000000 + free_energy: -146.7668197 + entropy: 242.8532909 + heat_capacity: 99.1879541 + +- temperature: 1032.0000000 + free_energy: -147.2527187 + entropy: 243.0457044 + heat_capacity: 99.1902115 + +- temperature: 1034.0000000 + free_energy: -147.7390022 + entropy: 243.2377496 + heat_capacity: 99.1924558 + +- temperature: 1036.0000000 + free_energy: -148.2256695 + entropy: 243.4294281 + heat_capacity: 99.1946873 + +- temperature: 1038.0000000 + free_energy: -148.7127197 + entropy: 243.6207411 + heat_capacity: 99.1969059 + +- temperature: 1040.0000000 + free_energy: -149.2001522 + entropy: 243.8116902 + heat_capacity: 99.1991119 + +- temperature: 1042.0000000 + free_energy: -149.6879662 + entropy: 244.0022766 + heat_capacity: 99.2013052 + +- temperature: 1044.0000000 + free_energy: -150.1761610 + entropy: 244.1925018 + heat_capacity: 99.2034860 + +- temperature: 1046.0000000 + free_energy: -150.6647360 + entropy: 244.3823671 + heat_capacity: 99.2056544 + +- temperature: 1048.0000000 + free_energy: -151.1536903 + entropy: 244.5718738 + heat_capacity: 99.2078105 + +- temperature: 1050.0000000 + free_energy: -151.6430232 + entropy: 244.7610233 + heat_capacity: 99.2099543 + +- temperature: 1052.0000000 + free_energy: -152.1327341 + entropy: 244.9498169 + heat_capacity: 99.2120860 + +- temperature: 1054.0000000 + free_energy: -152.6228223 + entropy: 245.1382560 + heat_capacity: 99.2142056 + +- temperature: 1056.0000000 + free_energy: -153.1132869 + entropy: 245.3263418 + heat_capacity: 99.2163133 + +- temperature: 1058.0000000 + free_energy: -153.6041274 + entropy: 245.5140758 + heat_capacity: 99.2184091 + +- temperature: 1060.0000000 + free_energy: -154.0953430 + entropy: 245.7014591 + heat_capacity: 99.2204931 + +- temperature: 1062.0000000 + free_energy: -154.5869330 + entropy: 245.8884932 + heat_capacity: 99.2225654 + +- temperature: 1064.0000000 + free_energy: -155.0788967 + entropy: 246.0751792 + heat_capacity: 99.2246262 + +- temperature: 1066.0000000 + free_energy: -155.5712335 + entropy: 246.2615185 + heat_capacity: 99.2266754 + +- temperature: 1068.0000000 + free_energy: -156.0639426 + entropy: 246.4475124 + heat_capacity: 99.2287131 + +- temperature: 1070.0000000 + free_energy: -156.5570233 + entropy: 246.6331621 + heat_capacity: 99.2307396 + +- temperature: 1072.0000000 + free_energy: -157.0504750 + entropy: 246.8184688 + heat_capacity: 99.2327547 + +- temperature: 1074.0000000 + free_energy: -157.5442970 + entropy: 247.0034339 + heat_capacity: 99.2347587 + +- temperature: 1076.0000000 + free_energy: -158.0384885 + entropy: 247.1880587 + heat_capacity: 99.2367516 + +- temperature: 1078.0000000 + free_energy: -158.5330490 + entropy: 247.3723442 + heat_capacity: 99.2387334 + +- temperature: 1080.0000000 + free_energy: -159.0279777 + entropy: 247.5562919 + heat_capacity: 99.2407043 + +- temperature: 1082.0000000 + free_energy: -159.5232739 + entropy: 247.7399028 + heat_capacity: 99.2426644 + +- temperature: 1084.0000000 + free_energy: -160.0189370 + entropy: 247.9231783 + heat_capacity: 99.2446137 + +- temperature: 1086.0000000 + free_energy: -160.5149664 + entropy: 248.1061195 + heat_capacity: 99.2465523 + +- temperature: 1088.0000000 + free_energy: -161.0113613 + entropy: 248.2887277 + heat_capacity: 99.2484802 + +- temperature: 1090.0000000 + free_energy: -161.5081211 + entropy: 248.4710040 + heat_capacity: 99.2503976 + +- temperature: 1092.0000000 + free_energy: -162.0052451 + entropy: 248.6529497 + heat_capacity: 99.2523046 + +- temperature: 1094.0000000 + free_energy: -162.5027327 + entropy: 248.8345660 + heat_capacity: 99.2542012 + +- temperature: 1096.0000000 + free_energy: -163.0005831 + entropy: 249.0158539 + heat_capacity: 99.2560874 + +- temperature: 1098.0000000 + free_energy: -163.4987959 + entropy: 249.1968148 + heat_capacity: 99.2579634 + +- temperature: 1100.0000000 + free_energy: -163.9973702 + entropy: 249.3774498 + heat_capacity: 99.2598293 + +- temperature: 1102.0000000 + free_energy: -164.4963054 + entropy: 249.5577601 + heat_capacity: 99.2616850 + +- temperature: 1104.0000000 + free_energy: -164.9956010 + entropy: 249.7377467 + heat_capacity: 99.2635307 + +- temperature: 1106.0000000 + free_energy: -165.4952562 + entropy: 249.9174109 + heat_capacity: 99.2653665 + +- temperature: 1108.0000000 + free_energy: -165.9952704 + entropy: 250.0967538 + heat_capacity: 99.2671924 + +- temperature: 1110.0000000 + free_energy: -166.4956430 + entropy: 250.2757766 + heat_capacity: 99.2690085 + +- temperature: 1112.0000000 + free_energy: -166.9963733 + entropy: 250.4544804 + heat_capacity: 99.2708149 + +- temperature: 1114.0000000 + free_energy: -167.4974607 + entropy: 250.6328662 + heat_capacity: 99.2726115 + +- temperature: 1116.0000000 + free_energy: -167.9989046 + entropy: 250.8109354 + heat_capacity: 99.2743986 + +- temperature: 1118.0000000 + free_energy: -168.5007043 + entropy: 250.9886888 + heat_capacity: 99.2761762 + +- temperature: 1120.0000000 + free_energy: -169.0028591 + entropy: 251.1661278 + heat_capacity: 99.2779443 + +- temperature: 1122.0000000 + free_energy: -169.5053686 + entropy: 251.3432533 + heat_capacity: 99.2797030 + +- temperature: 1124.0000000 + free_energy: -170.0082319 + entropy: 251.5200665 + heat_capacity: 99.2814523 + +- temperature: 1126.0000000 + free_energy: -170.5114486 + entropy: 251.6965684 + heat_capacity: 99.2831924 + +- temperature: 1128.0000000 + free_energy: -171.0150180 + entropy: 251.8727602 + heat_capacity: 99.2849233 + +- temperature: 1130.0000000 + free_energy: -171.5189395 + entropy: 252.0486430 + heat_capacity: 99.2866451 + +- temperature: 1132.0000000 + free_energy: -172.0232124 + entropy: 252.2242178 + heat_capacity: 99.2883578 + +- temperature: 1134.0000000 + free_energy: -172.5278361 + entropy: 252.3994856 + heat_capacity: 99.2900615 + +- temperature: 1136.0000000 + free_energy: -173.0328101 + entropy: 252.5744476 + heat_capacity: 99.2917562 + +- temperature: 1138.0000000 + free_energy: -173.5381337 + entropy: 252.7491048 + heat_capacity: 99.2934421 + +- temperature: 1140.0000000 + free_energy: -174.0438063 + entropy: 252.9234583 + heat_capacity: 99.2951191 + +- temperature: 1142.0000000 + free_energy: -174.5498273 + entropy: 253.0975091 + heat_capacity: 99.2967874 + +- temperature: 1144.0000000 + free_energy: -175.0561962 + entropy: 253.2712582 + heat_capacity: 99.2984470 + +- temperature: 1146.0000000 + free_energy: -175.5629122 + entropy: 253.4447068 + heat_capacity: 99.3000980 + +- temperature: 1148.0000000 + free_energy: -176.0699748 + entropy: 253.6178558 + heat_capacity: 99.3017403 + +- temperature: 1150.0000000 + free_energy: -176.5773834 + entropy: 253.7907062 + heat_capacity: 99.3033742 + +- temperature: 1152.0000000 + free_energy: -177.0851374 + entropy: 253.9632592 + heat_capacity: 99.3049996 + +- temperature: 1154.0000000 + free_energy: -177.5932362 + entropy: 254.1355156 + heat_capacity: 99.3066166 + +- temperature: 1156.0000000 + free_energy: -178.1016793 + entropy: 254.3074765 + heat_capacity: 99.3082253 + +- temperature: 1158.0000000 + free_energy: -178.6104659 + entropy: 254.4791430 + heat_capacity: 99.3098256 + +- temperature: 1160.0000000 + free_energy: -179.1195957 + entropy: 254.6505160 + heat_capacity: 99.3114178 + +- temperature: 1162.0000000 + free_energy: -179.6290678 + entropy: 254.8215965 + heat_capacity: 99.3130017 + +- temperature: 1164.0000000 + free_energy: -180.1388818 + entropy: 254.9923855 + heat_capacity: 99.3145776 + +- temperature: 1166.0000000 + free_energy: -180.6490372 + entropy: 255.1628840 + heat_capacity: 99.3161453 + +- temperature: 1168.0000000 + free_energy: -181.1595332 + entropy: 255.3330930 + heat_capacity: 99.3177051 + +- temperature: 1170.0000000 + free_energy: -181.6703693 + entropy: 255.5030135 + heat_capacity: 99.3192569 + +- temperature: 1172.0000000 + free_energy: -182.1815451 + entropy: 255.6726464 + heat_capacity: 99.3208009 + +- temperature: 1174.0000000 + free_energy: -182.6930597 + entropy: 255.8419927 + heat_capacity: 99.3223370 + +- temperature: 1176.0000000 + free_energy: -183.2049128 + entropy: 256.0110533 + heat_capacity: 99.3238652 + +- temperature: 1178.0000000 + free_energy: -183.7171038 + entropy: 256.1798293 + heat_capacity: 99.3253858 + +- temperature: 1180.0000000 + free_energy: -184.2296320 + entropy: 256.3483215 + heat_capacity: 99.3268986 + +- temperature: 1182.0000000 + free_energy: -184.7424969 + entropy: 256.5165309 + heat_capacity: 99.3284039 + +- temperature: 1184.0000000 + free_energy: -185.2556979 + entropy: 256.6844585 + heat_capacity: 99.3299015 + +- temperature: 1186.0000000 + free_energy: -185.7692345 + entropy: 256.8521052 + heat_capacity: 99.3313916 + +- temperature: 1188.0000000 + free_energy: -186.2831061 + entropy: 257.0194720 + heat_capacity: 99.3328742 + +- temperature: 1190.0000000 + free_energy: -186.7973122 + entropy: 257.1865597 + heat_capacity: 99.3343494 + +- temperature: 1192.0000000 + free_energy: -187.3118522 + entropy: 257.3533692 + heat_capacity: 99.3358172 + +- temperature: 1194.0000000 + free_energy: -187.8267255 + entropy: 257.5199016 + heat_capacity: 99.3372777 + +- temperature: 1196.0000000 + free_energy: -188.3419316 + entropy: 257.6861577 + heat_capacity: 99.3387308 + +- temperature: 1198.0000000 + free_energy: -188.8574699 + entropy: 257.8521385 + heat_capacity: 99.3401768 + +- temperature: 1200.0000000 + free_energy: -189.3733400 + entropy: 258.0178448 + heat_capacity: 99.3416155 + +- temperature: 1202.0000000 + free_energy: -189.8895411 + entropy: 258.1832775 + heat_capacity: 99.3430471 + +- temperature: 1204.0000000 + free_energy: -190.4060729 + entropy: 258.3484376 + heat_capacity: 99.3444717 + +- temperature: 1206.0000000 + free_energy: -190.9229347 + entropy: 258.5133259 + heat_capacity: 99.3458891 + +- temperature: 1208.0000000 + free_energy: -191.4401260 + entropy: 258.6779433 + heat_capacity: 99.3472996 + +- temperature: 1210.0000000 + free_energy: -191.9576463 + entropy: 258.8422907 + heat_capacity: 99.3487031 + +- temperature: 1212.0000000 + free_energy: -192.4754950 + entropy: 259.0063691 + heat_capacity: 99.3500997 + +- temperature: 1214.0000000 + free_energy: -192.9936716 + entropy: 259.1701792 + heat_capacity: 99.3514894 + +- temperature: 1216.0000000 + free_energy: -193.5121756 + entropy: 259.3337219 + heat_capacity: 99.3528723 + +- temperature: 1218.0000000 + free_energy: -194.0310063 + entropy: 259.4969981 + heat_capacity: 99.3542485 + +- temperature: 1220.0000000 + free_energy: -194.5501634 + entropy: 259.6600087 + heat_capacity: 99.3556179 + +- temperature: 1222.0000000 + free_energy: -195.0696462 + entropy: 259.8227545 + heat_capacity: 99.3569806 + +- temperature: 1224.0000000 + free_energy: -195.5894542 + entropy: 259.9852364 + heat_capacity: 99.3583366 + +- temperature: 1226.0000000 + free_energy: -196.1095869 + entropy: 260.1474552 + heat_capacity: 99.3596861 + +- temperature: 1228.0000000 + free_energy: -196.6300439 + entropy: 260.3094119 + heat_capacity: 99.3610290 + +- temperature: 1230.0000000 + free_energy: -197.1508244 + entropy: 260.4711071 + heat_capacity: 99.3623654 + +- temperature: 1232.0000000 + free_energy: -197.6719281 + entropy: 260.6325418 + heat_capacity: 99.3636953 + +- temperature: 1234.0000000 + free_energy: -198.1933544 + entropy: 260.7937168 + heat_capacity: 99.3650188 + +- temperature: 1236.0000000 + free_energy: -198.7151028 + entropy: 260.9546329 + heat_capacity: 99.3663359 + +- temperature: 1238.0000000 + free_energy: -199.2371728 + entropy: 261.1152909 + heat_capacity: 99.3676466 + +- temperature: 1240.0000000 + free_energy: -199.7595638 + entropy: 261.2756918 + heat_capacity: 99.3689511 + +- temperature: 1242.0000000 + free_energy: -200.2822754 + entropy: 261.4358362 + heat_capacity: 99.3702492 + +- temperature: 1244.0000000 + free_energy: -200.8053070 + entropy: 261.5957251 + heat_capacity: 99.3715412 + +- temperature: 1246.0000000 + free_energy: -201.3286581 + entropy: 261.7553591 + heat_capacity: 99.3728269 + +- temperature: 1248.0000000 + free_energy: -201.8523282 + entropy: 261.9147392 + heat_capacity: 99.3741065 + +- temperature: 1250.0000000 + free_energy: -202.3763169 + entropy: 262.0738661 + heat_capacity: 99.3753800 + +- temperature: 1252.0000000 + free_energy: -202.9006235 + entropy: 262.2327407 + heat_capacity: 99.3766474 + +- temperature: 1254.0000000 + free_energy: -203.4252477 + entropy: 262.3913637 + heat_capacity: 99.3779088 + +- temperature: 1256.0000000 + free_energy: -203.9501888 + entropy: 262.5497359 + heat_capacity: 99.3791642 + +- temperature: 1258.0000000 + free_energy: -204.4754465 + entropy: 262.7078581 + heat_capacity: 99.3804136 + +- temperature: 1260.0000000 + free_energy: -205.0010201 + entropy: 262.8657311 + heat_capacity: 99.3816571 + +- temperature: 1262.0000000 + free_energy: -205.5269092 + entropy: 263.0233557 + heat_capacity: 99.3828947 + +- temperature: 1264.0000000 + free_energy: -206.0531133 + entropy: 263.1807326 + heat_capacity: 99.3841265 + +- temperature: 1266.0000000 + free_energy: -206.5796320 + entropy: 263.3378627 + heat_capacity: 99.3853525 + +- temperature: 1268.0000000 + free_energy: -207.1064646 + entropy: 263.4947466 + heat_capacity: 99.3865726 + +- temperature: 1270.0000000 + free_energy: -207.6336108 + entropy: 263.6513852 + heat_capacity: 99.3877871 + +- temperature: 1272.0000000 + free_energy: -208.1610700 + entropy: 263.8077793 + heat_capacity: 99.3889959 + +- temperature: 1274.0000000 + free_energy: -208.6888418 + entropy: 263.9639295 + heat_capacity: 99.3901990 + +- temperature: 1276.0000000 + free_energy: -209.2169256 + entropy: 264.1198367 + heat_capacity: 99.3913964 + +- temperature: 1278.0000000 + free_energy: -209.7453209 + entropy: 264.2755015 + heat_capacity: 99.3925883 + +- temperature: 1280.0000000 + free_energy: -210.2740274 + entropy: 264.4309248 + heat_capacity: 99.3937746 + +- temperature: 1282.0000000 + free_energy: -210.8030445 + entropy: 264.5861073 + heat_capacity: 99.3949554 + +- temperature: 1284.0000000 + free_energy: -211.3323717 + entropy: 264.7410497 + heat_capacity: 99.3961307 + +- temperature: 1286.0000000 + free_energy: -211.8620085 + entropy: 264.8957528 + heat_capacity: 99.3973005 + +- temperature: 1288.0000000 + free_energy: -212.3919545 + entropy: 265.0502173 + heat_capacity: 99.3984649 + +- temperature: 1290.0000000 + free_energy: -212.9222092 + entropy: 265.2044440 + heat_capacity: 99.3996240 + +- temperature: 1292.0000000 + free_energy: -213.4527721 + entropy: 265.3584335 + heat_capacity: 99.4007776 + +- temperature: 1294.0000000 + free_energy: -213.9836428 + entropy: 265.5121866 + heat_capacity: 99.4019260 + +- temperature: 1296.0000000 + free_energy: -214.5148207 + entropy: 265.6657040 + heat_capacity: 99.4030690 + +- temperature: 1298.0000000 + free_energy: -215.0463055 + entropy: 265.8189864 + heat_capacity: 99.4042068 + +- temperature: 1300.0000000 + free_energy: -215.5780965 + entropy: 265.9720346 + heat_capacity: 99.4053394 + +- temperature: 1302.0000000 + free_energy: -216.1101935 + entropy: 266.1248492 + heat_capacity: 99.4064668 + +- temperature: 1304.0000000 + free_energy: -216.6425958 + entropy: 266.2774310 + heat_capacity: 99.4075890 + +- temperature: 1306.0000000 + free_energy: -217.1753030 + entropy: 266.4297807 + heat_capacity: 99.4087060 + +- temperature: 1308.0000000 + free_energy: -217.7083147 + entropy: 266.5818990 + heat_capacity: 99.4098180 + +- temperature: 1310.0000000 + free_energy: -218.2416305 + entropy: 266.7337865 + heat_capacity: 99.4109249 + +- temperature: 1312.0000000 + free_energy: -218.7752497 + entropy: 266.8854440 + heat_capacity: 99.4120268 + +- temperature: 1314.0000000 + free_energy: -219.3091721 + entropy: 267.0368722 + heat_capacity: 99.4131237 + +- temperature: 1316.0000000 + free_energy: -219.8433971 + entropy: 267.1880717 + heat_capacity: 99.4142155 + +- temperature: 1318.0000000 + free_energy: -220.3779242 + entropy: 267.3390433 + heat_capacity: 99.4153025 + +- temperature: 1320.0000000 + free_energy: -220.9127531 + entropy: 267.4897876 + heat_capacity: 99.4163845 + +- temperature: 1322.0000000 + free_energy: -221.4478832 + entropy: 267.6403053 + heat_capacity: 99.4174616 + +- temperature: 1324.0000000 + free_energy: -221.9833142 + entropy: 267.7905970 + heat_capacity: 99.4185339 + +- temperature: 1326.0000000 + free_energy: -222.5190455 + entropy: 267.9406636 + heat_capacity: 99.4196013 + +- temperature: 1328.0000000 + free_energy: -223.0550767 + entropy: 268.0905056 + heat_capacity: 99.4206640 + +- temperature: 1330.0000000 + free_energy: -223.5914073 + entropy: 268.2401236 + heat_capacity: 99.4217218 + +- temperature: 1332.0000000 + free_energy: -224.1280370 + entropy: 268.3895185 + heat_capacity: 99.4227750 + +- temperature: 1334.0000000 + free_energy: -224.6649653 + entropy: 268.5386908 + heat_capacity: 99.4238234 + +- temperature: 1336.0000000 + free_energy: -225.2021916 + entropy: 268.6876411 + heat_capacity: 99.4248671 + +- temperature: 1338.0000000 + free_energy: -225.7397157 + entropy: 268.8363702 + heat_capacity: 99.4259062 + +- temperature: 1340.0000000 + free_energy: -226.2775370 + entropy: 268.9848787 + heat_capacity: 99.4269406 + +- temperature: 1342.0000000 + free_energy: -226.8156550 + entropy: 269.1331673 + heat_capacity: 99.4279704 + +- temperature: 1344.0000000 + free_energy: -227.3540695 + entropy: 269.2812365 + heat_capacity: 99.4289957 + +- temperature: 1346.0000000 + free_energy: -227.8927798 + entropy: 269.4290871 + heat_capacity: 99.4300164 + +- temperature: 1348.0000000 + free_energy: -228.4317857 + entropy: 269.5767197 + heat_capacity: 99.4310325 + +- temperature: 1350.0000000 + free_energy: -228.9710866 + entropy: 269.7241349 + heat_capacity: 99.4320442 + +- temperature: 1352.0000000 + free_energy: -229.5106821 + entropy: 269.8713334 + heat_capacity: 99.4330514 + +- temperature: 1354.0000000 + free_energy: -230.0505718 + entropy: 270.0183157 + heat_capacity: 99.4340542 + +- temperature: 1356.0000000 + free_energy: -230.5907552 + entropy: 270.1650826 + heat_capacity: 99.4350525 + +- temperature: 1358.0000000 + free_energy: -231.1312320 + entropy: 270.3116347 + heat_capacity: 99.4360465 + +- temperature: 1360.0000000 + free_energy: -231.6720016 + entropy: 270.4579725 + heat_capacity: 99.4370361 + +- temperature: 1362.0000000 + free_energy: -232.2130637 + entropy: 270.6040968 + heat_capacity: 99.4380213 + +- temperature: 1364.0000000 + free_energy: -232.7544178 + entropy: 270.7500080 + heat_capacity: 99.4390023 + +- temperature: 1366.0000000 + free_energy: -233.2960636 + entropy: 270.8957070 + heat_capacity: 99.4399789 + +- temperature: 1368.0000000 + free_energy: -233.8380005 + entropy: 271.0411941 + heat_capacity: 99.4409513 + +- temperature: 1370.0000000 + free_energy: -234.3802282 + entropy: 271.1864702 + heat_capacity: 99.4419194 + +- temperature: 1372.0000000 + free_energy: -234.9227463 + entropy: 271.3315357 + heat_capacity: 99.4428834 + +- temperature: 1374.0000000 + free_energy: -235.4655542 + entropy: 271.4763913 + heat_capacity: 99.4438431 + +- temperature: 1376.0000000 + free_energy: -236.0086517 + entropy: 271.6210376 + heat_capacity: 99.4447987 + +- temperature: 1378.0000000 + free_energy: -236.5520382 + entropy: 271.7654752 + heat_capacity: 99.4457501 + +- temperature: 1380.0000000 + free_energy: -237.0957135 + entropy: 271.9097047 + heat_capacity: 99.4466974 + +- temperature: 1382.0000000 + free_energy: -237.6396769 + entropy: 272.0537267 + heat_capacity: 99.4476406 + +- temperature: 1384.0000000 + free_energy: -238.1839282 + entropy: 272.1975418 + heat_capacity: 99.4485797 + +- temperature: 1386.0000000 + free_energy: -238.7284670 + entropy: 272.3411506 + heat_capacity: 99.4495148 + +- temperature: 1388.0000000 + free_energy: -239.2732927 + entropy: 272.4845536 + heat_capacity: 99.4504459 + +- temperature: 1390.0000000 + free_energy: -239.8184050 + entropy: 272.6277515 + heat_capacity: 99.4513729 + +- temperature: 1392.0000000 + free_energy: -240.3638036 + entropy: 272.7707448 + heat_capacity: 99.4522960 + +- temperature: 1394.0000000 + free_energy: -240.9094879 + entropy: 272.9135341 + heat_capacity: 99.4532151 + +- temperature: 1396.0000000 + free_energy: -241.4554576 + entropy: 273.0561201 + heat_capacity: 99.4541303 + +- temperature: 1398.0000000 + free_energy: -242.0017122 + entropy: 273.1985032 + heat_capacity: 99.4550416 + +- temperature: 1400.0000000 + free_energy: -242.5482514 + entropy: 273.3406840 + heat_capacity: 99.4559490 + +- temperature: 1402.0000000 + free_energy: -243.0950748 + entropy: 273.4826632 + heat_capacity: 99.4568525 + +- temperature: 1404.0000000 + free_energy: -243.6421820 + entropy: 273.6244413 + heat_capacity: 99.4577522 + +- temperature: 1406.0000000 + free_energy: -244.1895724 + entropy: 273.7660188 + heat_capacity: 99.4586480 + +- temperature: 1408.0000000 + free_energy: -244.7372459 + entropy: 273.9073964 + heat_capacity: 99.4595401 + +- temperature: 1410.0000000 + free_energy: -245.2852019 + entropy: 274.0485745 + heat_capacity: 99.4604284 + +- temperature: 1412.0000000 + free_energy: -245.8334401 + entropy: 274.1895538 + heat_capacity: 99.4613129 + +- temperature: 1414.0000000 + free_energy: -246.3819600 + entropy: 274.3303348 + heat_capacity: 99.4621937 + +- temperature: 1416.0000000 + free_energy: -246.9307613 + entropy: 274.4709180 + heat_capacity: 99.4630707 + +- temperature: 1418.0000000 + free_energy: -247.4798435 + entropy: 274.6113041 + heat_capacity: 99.4639441 + +- temperature: 1420.0000000 + free_energy: -248.0292064 + entropy: 274.7514935 + heat_capacity: 99.4648138 + +- temperature: 1422.0000000 + free_energy: -248.5788494 + entropy: 274.8914869 + heat_capacity: 99.4656798 + +- temperature: 1424.0000000 + free_energy: -249.1287722 + entropy: 275.0312847 + heat_capacity: 99.4665422 + +- temperature: 1426.0000000 + free_energy: -249.6789744 + entropy: 275.1708874 + heat_capacity: 99.4674010 + +- temperature: 1428.0000000 + free_energy: -250.2294556 + entropy: 275.3102958 + heat_capacity: 99.4682562 + +- temperature: 1430.0000000 + free_energy: -250.7802154 + entropy: 275.4495102 + heat_capacity: 99.4691078 + +- temperature: 1432.0000000 + free_energy: -251.3312535 + entropy: 275.5885312 + heat_capacity: 99.4699558 + +- temperature: 1434.0000000 + free_energy: -251.8825694 + entropy: 275.7273594 + heat_capacity: 99.4708003 + +- temperature: 1436.0000000 + free_energy: -252.4341628 + entropy: 275.8659953 + heat_capacity: 99.4716414 + +- temperature: 1438.0000000 + free_energy: -252.9860333 + entropy: 276.0044394 + heat_capacity: 99.4724789 + +- temperature: 1440.0000000 + free_energy: -253.5381804 + entropy: 276.1426922 + heat_capacity: 99.4733129 + +- temperature: 1442.0000000 + free_energy: -254.0906039 + entropy: 276.2807543 + heat_capacity: 99.4741435 + +- temperature: 1444.0000000 + free_energy: -254.6433033 + entropy: 276.4186262 + heat_capacity: 99.4749706 + +- temperature: 1446.0000000 + free_energy: -255.1962783 + entropy: 276.5563084 + heat_capacity: 99.4757944 + +- temperature: 1448.0000000 + free_energy: -255.7495284 + entropy: 276.6938015 + heat_capacity: 99.4766147 + +- temperature: 1450.0000000 + free_energy: -256.3030534 + entropy: 276.8311059 + heat_capacity: 99.4774316 + +- temperature: 1452.0000000 + free_energy: -256.8568527 + entropy: 276.9682221 + heat_capacity: 99.4782452 + +- temperature: 1454.0000000 + free_energy: -257.4109261 + entropy: 277.1051508 + heat_capacity: 99.4790555 + +- temperature: 1456.0000000 + free_energy: -257.9652732 + entropy: 277.2418923 + heat_capacity: 99.4798624 + +- temperature: 1458.0000000 + free_energy: -258.5198936 + entropy: 277.3784473 + heat_capacity: 99.4806660 + +- temperature: 1460.0000000 + free_energy: -259.0747869 + entropy: 277.5148161 + heat_capacity: 99.4814663 + +- temperature: 1462.0000000 + free_energy: -259.6299527 + entropy: 277.6509994 + heat_capacity: 99.4822633 + +- temperature: 1464.0000000 + free_energy: -260.1853908 + entropy: 277.7869976 + heat_capacity: 99.4830571 + +- temperature: 1466.0000000 + free_energy: -260.7411006 + entropy: 277.9228112 + heat_capacity: 99.4838477 + +- temperature: 1468.0000000 + free_energy: -261.2970819 + entropy: 278.0584407 + heat_capacity: 99.4846350 + +- temperature: 1470.0000000 + free_energy: -261.8533342 + entropy: 278.1938867 + heat_capacity: 99.4854191 + +- temperature: 1472.0000000 + free_energy: -262.4098573 + entropy: 278.3291495 + heat_capacity: 99.4862001 + +- temperature: 1474.0000000 + free_energy: -262.9666507 + entropy: 278.4642298 + heat_capacity: 99.4869778 + +- temperature: 1476.0000000 + free_energy: -263.5237141 + entropy: 278.5991279 + heat_capacity: 99.4877525 + +- temperature: 1478.0000000 + free_energy: -264.0810471 + entropy: 278.7338444 + heat_capacity: 99.4885240 + +- temperature: 1480.0000000 + free_energy: -264.6386494 + entropy: 278.8683798 + heat_capacity: 99.4892924 + +- temperature: 1482.0000000 + free_energy: -265.1965205 + entropy: 279.0027346 + heat_capacity: 99.4900576 + +- temperature: 1484.0000000 + free_energy: -265.7546602 + entropy: 279.1369092 + heat_capacity: 99.4908198 + +- temperature: 1486.0000000 + free_energy: -266.3130680 + entropy: 279.2709041 + heat_capacity: 99.4915790 + +- temperature: 1488.0000000 + free_energy: -266.8717437 + entropy: 279.4047198 + heat_capacity: 99.4923351 + +- temperature: 1490.0000000 + free_energy: -267.4306868 + entropy: 279.5383567 + heat_capacity: 99.4930881 + +- temperature: 1492.0000000 + free_energy: -267.9898970 + entropy: 279.6718155 + heat_capacity: 99.4938381 + +- temperature: 1494.0000000 + free_energy: -268.5493739 + entropy: 279.8050964 + heat_capacity: 99.4945852 + +- temperature: 1496.0000000 + free_energy: -269.1091172 + entropy: 279.9382000 + heat_capacity: 99.4953292 + +- temperature: 1498.0000000 + free_energy: -269.6691266 + entropy: 280.0711269 + heat_capacity: 99.4960703 + +- temperature: 1500.0000000 + free_energy: -270.2294016 + entropy: 280.2038773 + heat_capacity: 99.4968084 + +- temperature: 1502.0000000 + free_energy: -270.7899420 + entropy: 280.3364518 + heat_capacity: 99.4975436 + +- temperature: 1504.0000000 + free_energy: -271.3507473 + entropy: 280.4688509 + heat_capacity: 99.4982759 + +- temperature: 1506.0000000 + free_energy: -271.9118173 + entropy: 280.6010751 + heat_capacity: 99.4990052 + +- temperature: 1508.0000000 + free_energy: -272.4731515 + entropy: 280.7331247 + heat_capacity: 99.4997317 + +- temperature: 1510.0000000 + free_energy: -273.0347497 + entropy: 280.8650002 + heat_capacity: 99.5004553 + +- temperature: 1512.0000000 + free_energy: -273.5966114 + entropy: 280.9967022 + heat_capacity: 99.5011760 + +- temperature: 1514.0000000 + free_energy: -274.1587364 + entropy: 281.1282310 + heat_capacity: 99.5018939 + +- temperature: 1516.0000000 + free_energy: -274.7211242 + entropy: 281.2595871 + heat_capacity: 99.5026089 + +- temperature: 1518.0000000 + free_energy: -275.2837746 + entropy: 281.3907710 + heat_capacity: 99.5033212 + +- temperature: 1520.0000000 + free_energy: -275.8466872 + entropy: 281.5217831 + heat_capacity: 99.5040306 + +- temperature: 1522.0000000 + free_energy: -276.4098616 + entropy: 281.6526239 + heat_capacity: 99.5047372 + +- temperature: 1524.0000000 + free_energy: -276.9732976 + entropy: 281.7832937 + heat_capacity: 99.5054411 + +- temperature: 1526.0000000 + free_energy: -277.5369947 + entropy: 281.9137932 + heat_capacity: 99.5061422 + +- temperature: 1528.0000000 + free_energy: -278.1009526 + entropy: 282.0441226 + heat_capacity: 99.5068406 + +- temperature: 1530.0000000 + free_energy: -278.6651711 + entropy: 282.1742824 + heat_capacity: 99.5075362 + +- temperature: 1532.0000000 + free_energy: -279.2296496 + entropy: 282.3042731 + heat_capacity: 99.5082292 + +- temperature: 1534.0000000 + free_energy: -279.7943880 + entropy: 282.4340952 + heat_capacity: 99.5089194 + +- temperature: 1536.0000000 + free_energy: -280.3593859 + entropy: 282.5637490 + heat_capacity: 99.5096069 + +- temperature: 1538.0000000 + free_energy: -280.9246429 + entropy: 282.6932349 + heat_capacity: 99.5102918 + +- temperature: 1540.0000000 + free_energy: -281.4901587 + entropy: 282.8225535 + heat_capacity: 99.5109740 + +- temperature: 1542.0000000 + free_energy: -282.0559330 + entropy: 282.9517051 + heat_capacity: 99.5116536 + +- temperature: 1544.0000000 + free_energy: -282.6219654 + entropy: 283.0806902 + heat_capacity: 99.5123305 + +- temperature: 1546.0000000 + free_energy: -283.1882557 + entropy: 283.2095092 + heat_capacity: 99.5130048 + +- temperature: 1548.0000000 + free_energy: -283.7548034 + entropy: 283.3381626 + heat_capacity: 99.5136765 + +- temperature: 1550.0000000 + free_energy: -284.3216082 + entropy: 283.4666507 + heat_capacity: 99.5143456 + +- temperature: 1552.0000000 + free_energy: -284.8886699 + entropy: 283.5949739 + heat_capacity: 99.5150122 + +- temperature: 1554.0000000 + free_energy: -285.4559880 + entropy: 283.7231328 + heat_capacity: 99.5156762 + +- temperature: 1556.0000000 + free_energy: -286.0235623 + entropy: 283.8511277 + heat_capacity: 99.5163376 + +- temperature: 1558.0000000 + free_energy: -286.5913924 + entropy: 283.9789590 + heat_capacity: 99.5169965 + +- temperature: 1560.0000000 + free_energy: -287.1594780 + entropy: 284.1066272 + heat_capacity: 99.5176528 + +- temperature: 1562.0000000 + free_energy: -287.7278188 + entropy: 284.2341326 + heat_capacity: 99.5183067 + +- temperature: 1564.0000000 + free_energy: -288.2964144 + entropy: 284.3614757 + heat_capacity: 99.5189580 + +- temperature: 1566.0000000 + free_energy: -288.8652646 + entropy: 284.4886569 + heat_capacity: 99.5196069 + +- temperature: 1568.0000000 + free_energy: -289.4343690 + entropy: 284.6156766 + heat_capacity: 99.5202533 + +- temperature: 1570.0000000 + free_energy: -290.0037272 + entropy: 284.7425353 + heat_capacity: 99.5208972 + +- temperature: 1572.0000000 + free_energy: -290.5733390 + entropy: 284.8692332 + heat_capacity: 99.5215387 + +- temperature: 1574.0000000 + free_energy: -291.1432040 + entropy: 284.9957709 + heat_capacity: 99.5221777 + +- temperature: 1576.0000000 + free_energy: -291.7133220 + entropy: 285.1221486 + heat_capacity: 99.5228143 + +- temperature: 1578.0000000 + free_energy: -292.2836925 + entropy: 285.2483670 + heat_capacity: 99.5234485 + +- temperature: 1580.0000000 + free_energy: -292.8543153 + entropy: 285.3744262 + heat_capacity: 99.5240803 + +- temperature: 1582.0000000 + free_energy: -293.4251901 + entropy: 285.5003268 + heat_capacity: 99.5247097 + +- temperature: 1584.0000000 + free_energy: -293.9963165 + entropy: 285.6260691 + heat_capacity: 99.5253368 + +- temperature: 1586.0000000 + free_energy: -294.5676943 + entropy: 285.7516535 + heat_capacity: 99.5259614 + +- temperature: 1588.0000000 + free_energy: -295.1393230 + entropy: 285.8770805 + heat_capacity: 99.5265837 + +- temperature: 1590.0000000 + free_energy: -295.7112025 + entropy: 286.0023504 + heat_capacity: 99.5272037 + +- temperature: 1592.0000000 + free_energy: -296.2833323 + entropy: 286.1274635 + heat_capacity: 99.5278214 + +- temperature: 1594.0000000 + free_energy: -296.8557122 + entropy: 286.2524204 + heat_capacity: 99.5284367 + +- temperature: 1596.0000000 + free_energy: -297.4283419 + entropy: 286.3772213 + heat_capacity: 99.5290497 + +- temperature: 1598.0000000 + free_energy: -298.0012210 + entropy: 286.5018668 + heat_capacity: 99.5296605 + +- temperature: 1600.0000000 + free_energy: -298.5743493 + entropy: 286.6263570 + heat_capacity: 99.5302689 + +- temperature: 1602.0000000 + free_energy: -299.1477263 + entropy: 286.7506926 + heat_capacity: 99.5308751 + +- temperature: 1604.0000000 + free_energy: -299.7213519 + entropy: 286.8748737 + heat_capacity: 99.5314790 + +- temperature: 1606.0000000 + free_energy: -300.2952257 + entropy: 286.9989009 + heat_capacity: 99.5320807 + +- temperature: 1608.0000000 + free_energy: -300.8693474 + entropy: 287.1227744 + heat_capacity: 99.5326801 + +- temperature: 1610.0000000 + free_energy: -301.4437167 + entropy: 287.2464947 + heat_capacity: 99.5332773 + +- temperature: 1612.0000000 + free_energy: -302.0183333 + entropy: 287.3700622 + heat_capacity: 99.5338723 + +- temperature: 1614.0000000 + free_energy: -302.5931969 + entropy: 287.4934772 + heat_capacity: 99.5344651 + +- temperature: 1616.0000000 + free_energy: -303.1683071 + entropy: 287.6167400 + heat_capacity: 99.5350556 + +- temperature: 1618.0000000 + free_energy: -303.7436637 + entropy: 287.7398512 + heat_capacity: 99.5356441 + +- temperature: 1620.0000000 + free_energy: -304.3192664 + entropy: 287.8628110 + heat_capacity: 99.5362303 + +- temperature: 1622.0000000 + free_energy: -304.8951149 + entropy: 287.9856198 + heat_capacity: 99.5368144 + +- temperature: 1624.0000000 + free_energy: -305.4712088 + entropy: 288.1082780 + heat_capacity: 99.5373963 + +- temperature: 1626.0000000 + free_energy: -306.0475479 + entropy: 288.2307859 + heat_capacity: 99.5379761 + +- temperature: 1628.0000000 + free_energy: -306.6241319 + entropy: 288.3531440 + heat_capacity: 99.5385537 + +- temperature: 1630.0000000 + free_energy: -307.2009604 + entropy: 288.4753525 + heat_capacity: 99.5391292 + +- temperature: 1632.0000000 + free_energy: -307.7780332 + entropy: 288.5974119 + heat_capacity: 99.5397027 + +- temperature: 1634.0000000 + free_energy: -308.3553499 + entropy: 288.7193225 + heat_capacity: 99.5402740 + +- temperature: 1636.0000000 + free_energy: -308.9329104 + entropy: 288.8410846 + heat_capacity: 99.5408432 + +- temperature: 1638.0000000 + free_energy: -309.5107142 + entropy: 288.9626987 + heat_capacity: 99.5414104 + +- temperature: 1640.0000000 + free_energy: -310.0887611 + entropy: 289.0841651 + heat_capacity: 99.5419754 + +- temperature: 1642.0000000 + free_energy: -310.6670507 + entropy: 289.2054842 + heat_capacity: 99.5425385 + +- temperature: 1644.0000000 + free_energy: -311.2455829 + entropy: 289.3266562 + heat_capacity: 99.5430994 + +- temperature: 1646.0000000 + free_energy: -311.8243573 + entropy: 289.4476816 + heat_capacity: 99.5436584 + +- temperature: 1648.0000000 + free_energy: -312.4033735 + entropy: 289.5685607 + heat_capacity: 99.5442153 + +- temperature: 1650.0000000 + free_energy: -312.9826314 + entropy: 289.6892939 + heat_capacity: 99.5447702 + +- temperature: 1652.0000000 + free_energy: -313.5621306 + entropy: 289.8098815 + heat_capacity: 99.5453231 + +- temperature: 1654.0000000 + free_energy: -314.1418708 + entropy: 289.9303238 + heat_capacity: 99.5458740 + +- temperature: 1656.0000000 + free_energy: -314.7218518 + entropy: 290.0506213 + heat_capacity: 99.5464228 + +- temperature: 1658.0000000 + free_energy: -315.3020732 + entropy: 290.1707743 + heat_capacity: 99.5469698 + +- temperature: 1660.0000000 + free_energy: -315.8825348 + entropy: 290.2907830 + heat_capacity: 99.5475147 + +- temperature: 1662.0000000 + free_energy: -316.4632363 + entropy: 290.4106479 + heat_capacity: 99.5480577 + +- temperature: 1664.0000000 + free_energy: -317.0441773 + entropy: 290.5303693 + heat_capacity: 99.5485987 + +- temperature: 1666.0000000 + free_energy: -317.6253576 + entropy: 290.6499475 + heat_capacity: 99.5491378 + +- temperature: 1668.0000000 + free_energy: -318.2067770 + entropy: 290.7693829 + heat_capacity: 99.5496750 + +- temperature: 1670.0000000 + free_energy: -318.7884351 + entropy: 290.8886759 + heat_capacity: 99.5502102 + +- temperature: 1672.0000000 + free_energy: -319.3703316 + entropy: 291.0078267 + heat_capacity: 99.5507435 + +- temperature: 1674.0000000 + free_energy: -319.9524663 + entropy: 291.1268357 + heat_capacity: 99.5512749 + +- temperature: 1676.0000000 + free_energy: -320.5348388 + entropy: 291.2457032 + heat_capacity: 99.5518044 + +- temperature: 1678.0000000 + free_energy: -321.1174490 + entropy: 291.3644296 + heat_capacity: 99.5523320 + +- temperature: 1680.0000000 + free_energy: -321.7002965 + entropy: 291.4830152 + heat_capacity: 99.5528578 + +- temperature: 1682.0000000 + free_energy: -322.2833810 + entropy: 291.6014603 + heat_capacity: 99.5533817 + +- temperature: 1684.0000000 + free_energy: -322.8667022 + entropy: 291.7197653 + heat_capacity: 99.5539037 + +- temperature: 1686.0000000 + free_energy: -323.4502599 + entropy: 291.8379305 + heat_capacity: 99.5544238 + +- temperature: 1688.0000000 + free_energy: -324.0340538 + entropy: 291.9559562 + heat_capacity: 99.5549421 + +- temperature: 1690.0000000 + free_energy: -324.6180837 + entropy: 292.0738428 + heat_capacity: 99.5554586 + +- temperature: 1692.0000000 + free_energy: -325.2023491 + entropy: 292.1915905 + heat_capacity: 99.5559733 + +- temperature: 1694.0000000 + free_energy: -325.7868499 + entropy: 292.3091998 + heat_capacity: 99.5564861 + +- temperature: 1696.0000000 + free_energy: -326.3715858 + entropy: 292.4266709 + heat_capacity: 99.5569972 + +- temperature: 1698.0000000 + free_energy: -326.9565565 + entropy: 292.5440042 + heat_capacity: 99.5575064 + +- temperature: 1700.0000000 + free_energy: -327.5417618 + entropy: 292.6611999 + heat_capacity: 99.5580138 + +- temperature: 1702.0000000 + free_energy: -328.1272012 + entropy: 292.7782584 + heat_capacity: 99.5585195 + +- temperature: 1704.0000000 + free_energy: -328.7128747 + entropy: 292.8951801 + heat_capacity: 99.5590234 + +- temperature: 1706.0000000 + free_energy: -329.2987819 + entropy: 293.0119651 + heat_capacity: 99.5595255 + +- temperature: 1708.0000000 + free_energy: -329.8849225 + entropy: 293.1286140 + heat_capacity: 99.5600258 + +- temperature: 1710.0000000 + free_energy: -330.4712962 + entropy: 293.2451269 + heat_capacity: 99.5605244 + +- temperature: 1712.0000000 + free_energy: -331.0579029 + entropy: 293.3615042 + heat_capacity: 99.5610213 + +- temperature: 1714.0000000 + free_energy: -331.6447422 + entropy: 293.4777462 + heat_capacity: 99.5615164 + +- temperature: 1716.0000000 + free_energy: -332.2318138 + entropy: 293.5938532 + heat_capacity: 99.5620098 + +- temperature: 1718.0000000 + free_energy: -332.8191175 + entropy: 293.7098256 + heat_capacity: 99.5625015 + +- temperature: 1720.0000000 + free_energy: -333.4066530 + entropy: 293.8256636 + heat_capacity: 99.5629915 + +- temperature: 1722.0000000 + free_energy: -333.9944200 + entropy: 293.9413675 + heat_capacity: 99.5634797 + +- temperature: 1724.0000000 + free_energy: -334.5824184 + entropy: 294.0569378 + heat_capacity: 99.5639663 + +- temperature: 1726.0000000 + free_energy: -335.1706477 + entropy: 294.1723745 + heat_capacity: 99.5644512 + +- temperature: 1728.0000000 + free_energy: -335.7591078 + entropy: 294.2876782 + heat_capacity: 99.5649344 + +- temperature: 1730.0000000 + free_energy: -336.3477983 + entropy: 294.4028490 + heat_capacity: 99.5654159 + +- temperature: 1732.0000000 + free_energy: -336.9367191 + entropy: 294.5178873 + heat_capacity: 99.5658958 + +- temperature: 1734.0000000 + free_energy: -337.5258698 + entropy: 294.6327935 + heat_capacity: 99.5663740 + +- temperature: 1736.0000000 + free_energy: -338.1152502 + entropy: 294.7475677 + heat_capacity: 99.5668506 + +- temperature: 1738.0000000 + free_energy: -338.7048600 + entropy: 294.8622103 + heat_capacity: 99.5673255 + +- temperature: 1740.0000000 + free_energy: -339.2946989 + entropy: 294.9767216 + heat_capacity: 99.5677988 + +- temperature: 1742.0000000 + free_energy: -339.8847668 + entropy: 295.0911018 + heat_capacity: 99.5682705 + +- temperature: 1744.0000000 + free_energy: -340.4750633 + entropy: 295.2053514 + heat_capacity: 99.5687406 + +- temperature: 1746.0000000 + free_energy: -341.0655881 + entropy: 295.3194706 + heat_capacity: 99.5692090 + +- temperature: 1748.0000000 + free_energy: -341.6563410 + entropy: 295.4334597 + heat_capacity: 99.5696758 + +- temperature: 1750.0000000 + free_energy: -342.2473218 + entropy: 295.5473189 + heat_capacity: 99.5701411 + +- temperature: 1752.0000000 + free_energy: -342.8385302 + entropy: 295.6610487 + heat_capacity: 99.5706047 + +- temperature: 1754.0000000 + free_energy: -343.4299660 + entropy: 295.7746492 + heat_capacity: 99.5710668 + +- temperature: 1756.0000000 + free_energy: -344.0216287 + entropy: 295.8881208 + heat_capacity: 99.5715273 + +- temperature: 1758.0000000 + free_energy: -344.6135184 + entropy: 296.0014637 + heat_capacity: 99.5719862 + +- temperature: 1760.0000000 + free_energy: -345.2056345 + entropy: 296.1146783 + heat_capacity: 99.5724436 + +- temperature: 1762.0000000 + free_energy: -345.7979770 + entropy: 296.2277648 + heat_capacity: 99.5728994 + +- temperature: 1764.0000000 + free_energy: -346.3905455 + entropy: 296.3407236 + heat_capacity: 99.5733537 + +- temperature: 1766.0000000 + free_energy: -346.9833398 + entropy: 296.4535548 + heat_capacity: 99.5738064 + +- temperature: 1768.0000000 + free_energy: -347.5763596 + entropy: 296.5662589 + heat_capacity: 99.5742576 + +- temperature: 1770.0000000 + free_energy: -348.1696047 + entropy: 296.6788360 + heat_capacity: 99.5747073 + +- temperature: 1772.0000000 + free_energy: -348.7630749 + entropy: 296.7912866 + heat_capacity: 99.5751554 + +- temperature: 1774.0000000 + free_energy: -349.3567698 + entropy: 296.9036108 + heat_capacity: 99.5756021 + +- temperature: 1776.0000000 + free_energy: -349.9506892 + entropy: 297.0158089 + heat_capacity: 99.5760472 + +- temperature: 1778.0000000 + free_energy: -350.5448330 + entropy: 297.1278812 + heat_capacity: 99.5764909 + +- temperature: 1780.0000000 + free_energy: -351.1392007 + entropy: 297.2398281 + heat_capacity: 99.5769330 + +- temperature: 1782.0000000 + free_energy: -351.7337922 + entropy: 297.3516497 + heat_capacity: 99.5773737 + +- temperature: 1784.0000000 + free_energy: -352.3286072 + entropy: 297.4633464 + heat_capacity: 99.5778129 + +- temperature: 1786.0000000 + free_energy: -352.9236455 + entropy: 297.5749184 + heat_capacity: 99.5782506 + +- temperature: 1788.0000000 + free_energy: -353.5189068 + entropy: 297.6863661 + heat_capacity: 99.5786868 + +- temperature: 1790.0000000 + free_energy: -354.1143909 + entropy: 297.7976896 + heat_capacity: 99.5791216 + +- temperature: 1792.0000000 + free_energy: -354.7100975 + entropy: 297.9088894 + heat_capacity: 99.5795549 + +- temperature: 1794.0000000 + free_energy: -355.3060263 + entropy: 298.0199655 + heat_capacity: 99.5799868 + +- temperature: 1796.0000000 + free_energy: -355.9021772 + entropy: 298.1309184 + heat_capacity: 99.5804173 + +- temperature: 1798.0000000 + free_energy: -356.4985499 + entropy: 298.2417483 + heat_capacity: 99.5808463 + +- temperature: 1800.0000000 + free_energy: -357.0951442 + entropy: 298.3524554 + heat_capacity: 99.5812739 + +- temperature: 1802.0000000 + free_energy: -357.6919597 + entropy: 298.4630401 + heat_capacity: 99.5817001 + +- temperature: 1804.0000000 + free_energy: -358.2889962 + entropy: 298.5735026 + heat_capacity: 99.5821248 + +- temperature: 1806.0000000 + free_energy: -358.8862536 + entropy: 298.6838431 + heat_capacity: 99.5825482 + +- temperature: 1808.0000000 + free_energy: -359.4837315 + entropy: 298.7940620 + heat_capacity: 99.5829702 + +- temperature: 1810.0000000 + free_energy: -360.0814298 + entropy: 298.9041595 + heat_capacity: 99.5833907 + +- temperature: 1812.0000000 + free_energy: -360.6793481 + entropy: 299.0141359 + heat_capacity: 99.5838099 + +- temperature: 1814.0000000 + free_energy: -361.2774862 + entropy: 299.1239914 + heat_capacity: 99.5842277 + +- temperature: 1816.0000000 + free_energy: -361.8758440 + entropy: 299.2337263 + heat_capacity: 99.5846441 + +- temperature: 1818.0000000 + free_energy: -362.4744211 + entropy: 299.3433409 + heat_capacity: 99.5850591 + +- temperature: 1820.0000000 + free_energy: -363.0732173 + entropy: 299.4528355 + heat_capacity: 99.5854728 + +- temperature: 1822.0000000 + free_energy: -363.6722323 + entropy: 299.5622102 + heat_capacity: 99.5858851 + +- temperature: 1824.0000000 + free_energy: -364.2714660 + entropy: 299.6714654 + heat_capacity: 99.5862961 + +- temperature: 1826.0000000 + free_energy: -364.8709181 + entropy: 299.7806013 + heat_capacity: 99.5867057 + +- temperature: 1828.0000000 + free_energy: -365.4705883 + entropy: 299.8896182 + heat_capacity: 99.5871140 + +- temperature: 1830.0000000 + free_energy: -366.0704765 + entropy: 299.9985163 + heat_capacity: 99.5875209 + +- temperature: 1832.0000000 + free_energy: -366.6705823 + entropy: 300.1072959 + heat_capacity: 99.5879265 + +- temperature: 1834.0000000 + free_energy: -367.2709056 + entropy: 300.2159572 + heat_capacity: 99.5883308 + +- temperature: 1836.0000000 + free_energy: -367.8714461 + entropy: 300.3245006 + heat_capacity: 99.5887338 + +- temperature: 1838.0000000 + free_energy: -368.4722035 + entropy: 300.4329263 + heat_capacity: 99.5891354 + +- temperature: 1840.0000000 + free_energy: -369.0731777 + entropy: 300.5412344 + heat_capacity: 99.5895358 + +- temperature: 1842.0000000 + free_energy: -369.6743684 + entropy: 300.6494253 + heat_capacity: 99.5899348 + +- temperature: 1844.0000000 + free_energy: -370.2757753 + entropy: 300.7574993 + heat_capacity: 99.5903326 + +- temperature: 1846.0000000 + free_energy: -370.8773983 + entropy: 300.8654565 + heat_capacity: 99.5907290 + +- temperature: 1848.0000000 + free_energy: -371.4792371 + entropy: 300.9732973 + heat_capacity: 99.5911242 + +- temperature: 1850.0000000 + free_energy: -372.0812914 + entropy: 301.0810218 + heat_capacity: 99.5915181 + +- temperature: 1852.0000000 + free_energy: -372.6835611 + entropy: 301.1886304 + heat_capacity: 99.5919107 + +- temperature: 1854.0000000 + free_energy: -373.2860459 + entropy: 301.2961232 + heat_capacity: 99.5923021 + +- temperature: 1856.0000000 + free_energy: -373.8887455 + entropy: 301.4035006 + heat_capacity: 99.5926922 + +- temperature: 1858.0000000 + free_energy: -374.4916598 + entropy: 301.5107627 + heat_capacity: 99.5930810 + +- temperature: 1860.0000000 + free_energy: -375.0947885 + entropy: 301.6179099 + heat_capacity: 99.5934686 + +- temperature: 1862.0000000 + free_energy: -375.6981313 + entropy: 301.7249423 + heat_capacity: 99.5938550 + +- temperature: 1864.0000000 + free_energy: -376.3016882 + entropy: 301.8318602 + heat_capacity: 99.5942401 + +- temperature: 1866.0000000 + free_energy: -376.9054587 + entropy: 301.9386639 + heat_capacity: 99.5946239 + +- temperature: 1868.0000000 + free_energy: -377.5094427 + entropy: 302.0453536 + heat_capacity: 99.5950066 + +- temperature: 1870.0000000 + free_energy: -378.1136401 + entropy: 302.1519295 + heat_capacity: 99.5953880 + +- temperature: 1872.0000000 + free_energy: -378.7180504 + entropy: 302.2583919 + heat_capacity: 99.5957682 + +- temperature: 1874.0000000 + free_energy: -379.3226735 + entropy: 302.3647411 + heat_capacity: 99.5961472 + +- temperature: 1876.0000000 + free_energy: -379.9275093 + entropy: 302.4709772 + heat_capacity: 99.5965249 + +- temperature: 1878.0000000 + free_energy: -380.5325574 + entropy: 302.5771005 + heat_capacity: 99.5969015 + +- temperature: 1880.0000000 + free_energy: -381.1378176 + entropy: 302.6831112 + heat_capacity: 99.5972769 + +- temperature: 1882.0000000 + free_energy: -381.7432897 + entropy: 302.7890097 + heat_capacity: 99.5976511 + +- temperature: 1884.0000000 + free_energy: -382.3489736 + entropy: 302.8947960 + heat_capacity: 99.5980240 + +- temperature: 1886.0000000 + free_energy: -382.9548689 + entropy: 303.0004705 + heat_capacity: 99.5983958 + +- temperature: 1888.0000000 + free_energy: -383.5609754 + entropy: 303.1060334 + heat_capacity: 99.5987665 + +- temperature: 1890.0000000 + free_energy: -384.1672929 + entropy: 303.2114849 + heat_capacity: 99.5991359 + +- temperature: 1892.0000000 + free_energy: -384.7738212 + entropy: 303.3168253 + heat_capacity: 99.5995042 + +- temperature: 1894.0000000 + free_energy: -385.3805601 + entropy: 303.4220548 + heat_capacity: 99.5998713 + +- temperature: 1896.0000000 + free_energy: -385.9875094 + entropy: 303.5271736 + heat_capacity: 99.6002373 + +- temperature: 1898.0000000 + free_energy: -386.5946688 + entropy: 303.6321819 + heat_capacity: 99.6006021 + +- temperature: 1900.0000000 + free_energy: -387.2020380 + entropy: 303.7370801 + heat_capacity: 99.6009657 + +- temperature: 1902.0000000 + free_energy: -387.8096170 + entropy: 303.8418683 + heat_capacity: 99.6013282 + +- temperature: 1904.0000000 + free_energy: -388.4174054 + entropy: 303.9465467 + heat_capacity: 99.6016896 + +- temperature: 1906.0000000 + free_energy: -389.0254031 + entropy: 304.0511156 + heat_capacity: 99.6020499 + +- temperature: 1908.0000000 + free_energy: -389.6336098 + entropy: 304.1555752 + heat_capacity: 99.6024090 + +- temperature: 1910.0000000 + free_energy: -390.2420254 + entropy: 304.2599257 + heat_capacity: 99.6027669 + +- temperature: 1912.0000000 + free_energy: -390.8506495 + entropy: 304.3641675 + heat_capacity: 99.6031238 + +- temperature: 1914.0000000 + free_energy: -391.4594819 + entropy: 304.4683006 + heat_capacity: 99.6034795 + +- temperature: 1916.0000000 + free_energy: -392.0685226 + entropy: 304.5723253 + heat_capacity: 99.6038342 + +- temperature: 1918.0000000 + free_energy: -392.6777712 + entropy: 304.6762418 + heat_capacity: 99.6041877 + +- temperature: 1920.0000000 + free_energy: -393.2872275 + entropy: 304.7800505 + heat_capacity: 99.6045401 + +- temperature: 1922.0000000 + free_energy: -393.8968913 + entropy: 304.8837514 + heat_capacity: 99.6048914 + +- temperature: 1924.0000000 + free_energy: -394.5067624 + entropy: 304.9873448 + heat_capacity: 99.6052417 + +- temperature: 1926.0000000 + free_energy: -395.1168406 + entropy: 305.0908309 + heat_capacity: 99.6055908 + +- temperature: 1928.0000000 + free_energy: -395.7271257 + entropy: 305.1942101 + heat_capacity: 99.6059389 + +- temperature: 1930.0000000 + free_energy: -396.3376174 + entropy: 305.2974823 + heat_capacity: 99.6062859 + +- temperature: 1932.0000000 + free_energy: -396.9483155 + entropy: 305.4006480 + heat_capacity: 99.6066318 + +- temperature: 1934.0000000 + free_energy: -397.5592199 + entropy: 305.5037073 + heat_capacity: 99.6069766 + +- temperature: 1936.0000000 + free_energy: -398.1703303 + entropy: 305.6066605 + heat_capacity: 99.6073204 + +- temperature: 1938.0000000 + free_energy: -398.7816465 + entropy: 305.7095076 + heat_capacity: 99.6076631 + +- temperature: 1940.0000000 + free_energy: -399.3931683 + entropy: 305.8122491 + heat_capacity: 99.6080047 + +- temperature: 1942.0000000 + free_energy: -400.0048954 + entropy: 305.9148850 + heat_capacity: 99.6083453 + +- temperature: 1944.0000000 + free_energy: -400.6168277 + entropy: 306.0174157 + heat_capacity: 99.6086849 + +- temperature: 1946.0000000 + free_energy: -401.2289650 + entropy: 306.1198413 + heat_capacity: 99.6090234 + +- temperature: 1948.0000000 + free_energy: -401.8413070 + entropy: 306.2221620 + heat_capacity: 99.6093608 + +- temperature: 1950.0000000 + free_energy: -402.4538536 + entropy: 306.3243780 + heat_capacity: 99.6096973 + +- temperature: 1952.0000000 + free_energy: -403.0666045 + entropy: 306.4264896 + heat_capacity: 99.6100327 + +- temperature: 1954.0000000 + free_energy: -403.6795595 + entropy: 306.5284970 + heat_capacity: 99.6103670 + +- temperature: 1956.0000000 + free_energy: -404.2927184 + entropy: 306.6304004 + heat_capacity: 99.6107004 + +- temperature: 1958.0000000 + free_energy: -404.9060810 + entropy: 306.7321999 + heat_capacity: 99.6110327 + +- temperature: 1960.0000000 + free_energy: -405.5196471 + entropy: 306.8338959 + heat_capacity: 99.6113640 + +- temperature: 1962.0000000 + free_energy: -406.1334165 + entropy: 306.9354885 + heat_capacity: 99.6116943 + +- temperature: 1964.0000000 + free_energy: -406.7473890 + entropy: 307.0369779 + heat_capacity: 99.6120236 + +- temperature: 1966.0000000 + free_energy: -407.3615644 + entropy: 307.1383644 + heat_capacity: 99.6123519 + +- temperature: 1968.0000000 + free_energy: -407.9759424 + entropy: 307.2396481 + heat_capacity: 99.6126792 + +- temperature: 1970.0000000 + free_energy: -408.5905229 + entropy: 307.3408292 + heat_capacity: 99.6130055 + +- temperature: 1972.0000000 + free_energy: -409.2053056 + entropy: 307.4419081 + heat_capacity: 99.6133308 + +- temperature: 1974.0000000 + free_energy: -409.8202904 + entropy: 307.5428848 + heat_capacity: 99.6136551 + +- temperature: 1976.0000000 + free_energy: -410.4354771 + entropy: 307.6437595 + heat_capacity: 99.6139784 + +- temperature: 1978.0000000 + free_energy: -411.0508654 + entropy: 307.7445326 + heat_capacity: 99.6143008 + +- temperature: 1980.0000000 + free_energy: -411.6664552 + entropy: 307.8452041 + heat_capacity: 99.6146222 + +- temperature: 1982.0000000 + free_energy: -412.2822462 + entropy: 307.9457743 + heat_capacity: 99.6149426 + +- temperature: 1984.0000000 + free_energy: -412.8982382 + entropy: 308.0462434 + heat_capacity: 99.6152620 + +- temperature: 1986.0000000 + free_energy: -413.5144311 + entropy: 308.1466116 + heat_capacity: 99.6155805 + +- temperature: 1988.0000000 + free_energy: -414.1308246 + entropy: 308.2468791 + heat_capacity: 99.6158980 + +- temperature: 1990.0000000 + free_energy: -414.7474185 + entropy: 308.3470460 + heat_capacity: 99.6162146 + +- temperature: 1992.0000000 + free_energy: -415.3642127 + entropy: 308.4471127 + heat_capacity: 99.6165302 + +- temperature: 1994.0000000 + free_energy: -415.9812069 + entropy: 308.5470793 + heat_capacity: 99.6168449 + +- temperature: 1996.0000000 + free_energy: -416.5984009 + entropy: 308.6469460 + heat_capacity: 99.6171586 + +- temperature: 1998.0000000 + free_energy: -417.2157946 + entropy: 308.7467129 + heat_capacity: 99.6174714 + +- temperature: 2000.0000000 + free_energy: -417.8333877 + entropy: 308.8463804 + heat_capacity: 99.6177832 diff --git a/tests/test_data/qha/thermal_properties.yaml-3 b/tests/test_data/qha/thermal_properties.yaml-3 new file mode 100644 index 0000000000..ea3223e567 --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml-3 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 12.1773659 +high_T_entropy: 391.3546830 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 12.1773659 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 12.1773656 + entropy: 0.0006128 + heat_capacity: 0.0019105 + +- temperature: 4.0000000 + free_energy: 12.1773609 + entropy: 0.0050496 + heat_capacity: 0.0151513 + +- temperature: 6.0000000 + free_energy: 12.1773404 + entropy: 0.0169571 + heat_capacity: 0.0504652 + +- temperature: 8.0000000 + free_energy: 12.1772857 + entropy: 0.0398363 + heat_capacity: 0.1180067 + +- temperature: 10.0000000 + free_energy: 12.1771715 + entropy: 0.0770952 + heat_capacity: 0.2279718 + +- temperature: 12.0000000 + free_energy: 12.1769654 + entropy: 0.1322337 + heat_capacity: 0.3919427 + +- temperature: 14.0000000 + free_energy: 12.1766280 + entropy: 0.2091277 + heat_capacity: 0.6244990 + +- temperature: 16.0000000 + free_energy: 12.1761114 + entropy: 0.3122811 + heat_capacity: 0.9436658 + +- temperature: 18.0000000 + free_energy: 12.1753580 + entropy: 0.4468620 + heat_capacity: 1.3692919 + +- temperature: 20.0000000 + free_energy: 12.1742993 + entropy: 0.6184662 + heat_capacity: 1.9200715 + +- temperature: 22.0000000 + free_energy: 12.1728557 + entropy: 0.8327011 + heat_capacity: 2.6106409 + +- temperature: 24.0000000 + free_energy: 12.1709366 + entropy: 1.0947398 + heat_capacity: 3.4497572 + +- temperature: 26.0000000 + free_energy: 12.1684419 + entropy: 1.4089604 + heat_capacity: 4.4397952 + +- temperature: 28.0000000 + free_energy: 12.1652637 + entropy: 1.7787226 + heat_capacity: 5.5772793 + +- temperature: 30.0000000 + free_energy: 12.1612885 + entropy: 2.2062811 + heat_capacity: 6.8540001 + +- temperature: 32.0000000 + free_energy: 12.1563993 + entropy: 2.6928065 + heat_capacity: 8.2583224 + +- temperature: 34.0000000 + free_energy: 12.1504778 + entropy: 3.2384788 + heat_capacity: 9.7764267 + +- temperature: 36.0000000 + free_energy: 12.1434063 + entropy: 3.8426198 + heat_capacity: 11.3933561 + +- temperature: 38.0000000 + free_energy: 12.1350692 + entropy: 4.5038405 + heat_capacity: 13.0938301 + +- temperature: 40.0000000 + free_energy: 12.1253542 + entropy: 5.2201857 + heat_capacity: 14.8628361 + +- temperature: 42.0000000 + free_energy: 12.1141533 + entropy: 5.9892690 + heat_capacity: 16.6860354 + +- temperature: 44.0000000 + free_energy: 12.1013638 + entropy: 6.8083904 + heat_capacity: 18.5500217 + +- temperature: 46.0000000 + free_energy: 12.0868884 + entropy: 7.6746373 + heat_capacity: 20.4424701 + +- temperature: 48.0000000 + free_energy: 12.0706358 + entropy: 8.5849687 + heat_capacity: 22.3522063 + +- temperature: 50.0000000 + free_energy: 12.0525212 + entropy: 9.5362833 + heat_capacity: 24.2692211 + +- temperature: 52.0000000 + free_energy: 12.0324655 + entropy: 10.5254746 + heat_capacity: 26.1846462 + +- temperature: 54.0000000 + free_energy: 12.0103961 + entropy: 11.5494738 + heat_capacity: 28.0907056 + +- temperature: 56.0000000 + free_energy: 11.9862464 + entropy: 12.6052828 + heat_capacity: 29.9806512 + +- temperature: 58.0000000 + free_energy: 11.9599557 + entropy: 13.6899994 + heat_capacity: 31.8486896 + +- temperature: 60.0000000 + free_energy: 11.9314690 + entropy: 14.8008350 + heat_capacity: 33.6899042 + +- temperature: 62.0000000 + free_energy: 11.9007367 + entropy: 15.9351276 + heat_capacity: 35.5001768 + +- temperature: 64.0000000 + free_energy: 11.8677145 + entropy: 17.0903494 + heat_capacity: 37.2761100 + +- temperature: 66.0000000 + free_energy: 11.8323629 + entropy: 18.2641116 + heat_capacity: 39.0149525 + +- temperature: 68.0000000 + free_energy: 11.7946472 + entropy: 19.4541660 + heat_capacity: 40.7145286 + +- temperature: 70.0000000 + free_energy: 11.7545368 + entropy: 20.6584043 + heat_capacity: 42.3731714 + +- temperature: 72.0000000 + free_energy: 11.7120054 + entropy: 21.8748558 + heat_capacity: 43.9896615 + +- temperature: 74.0000000 + free_energy: 11.6670305 + entropy: 23.1016841 + heat_capacity: 45.5631704 + +- temperature: 76.0000000 + free_energy: 11.6195929 + entropy: 24.3371820 + heat_capacity: 47.0932090 + +- temperature: 78.0000000 + free_energy: 11.5696770 + entropy: 25.5797666 + heat_capacity: 48.5795804 + +- temperature: 80.0000000 + free_energy: 11.5172701 + entropy: 26.8279735 + heat_capacity: 50.0223385 + +- temperature: 82.0000000 + free_energy: 11.4623623 + entropy: 28.0804510 + heat_capacity: 51.4217497 + +- temperature: 84.0000000 + free_energy: 11.4049463 + entropy: 29.3359535 + heat_capacity: 52.7782595 + +- temperature: 86.0000000 + free_energy: 11.3450172 + entropy: 30.5933358 + heat_capacity: 54.0924627 + +- temperature: 88.0000000 + free_energy: 11.2825724 + entropy: 31.8515467 + heat_capacity: 55.3650773 + +- temperature: 90.0000000 + free_energy: 11.2176111 + entropy: 33.1096233 + heat_capacity: 56.5969211 + +- temperature: 92.0000000 + free_energy: 11.1501346 + entropy: 34.3666851 + heat_capacity: 57.7888919 + +- temperature: 94.0000000 + free_energy: 11.0801456 + entropy: 35.6219282 + heat_capacity: 58.9419495 + +- temperature: 96.0000000 + free_energy: 11.0076486 + entropy: 36.8746205 + heat_capacity: 60.0571009 + +- temperature: 98.0000000 + free_energy: 10.9326493 + entropy: 38.1240961 + heat_capacity: 61.1353870 + +- temperature: 100.0000000 + free_energy: 10.8551547 + entropy: 39.3697508 + heat_capacity: 62.1778712 + +- temperature: 102.0000000 + free_energy: 10.7751732 + entropy: 40.6110376 + heat_capacity: 63.1856301 + +- temperature: 104.0000000 + free_energy: 10.6927138 + entropy: 41.8474623 + heat_capacity: 64.1597451 + +- temperature: 106.0000000 + free_energy: 10.6077869 + entropy: 43.0785794 + heat_capacity: 65.1012955 + +- temperature: 108.0000000 + free_energy: 10.5204033 + entropy: 44.3039887 + heat_capacity: 66.0113531 + +- temperature: 110.0000000 + free_energy: 10.4305750 + entropy: 45.5233314 + heat_capacity: 66.8909769 + +- temperature: 112.0000000 + free_energy: 10.3383142 + entropy: 46.7362871 + heat_capacity: 67.7412096 + +- temperature: 114.0000000 + free_energy: 10.2436343 + entropy: 47.9425709 + heat_capacity: 68.5630744 + +- temperature: 116.0000000 + free_energy: 10.1465486 + entropy: 49.1419300 + heat_capacity: 69.3575721 + +- temperature: 118.0000000 + free_energy: 10.0470713 + entropy: 50.3341418 + heat_capacity: 70.1256794 + +- temperature: 120.0000000 + free_energy: 9.9452169 + entropy: 51.5190109 + heat_capacity: 70.8683475 + +- temperature: 122.0000000 + free_energy: 9.8410003 + entropy: 52.6963673 + heat_capacity: 71.5865006 + +- temperature: 124.0000000 + free_energy: 9.7344365 + entropy: 53.8660639 + heat_capacity: 72.2810354 + +- temperature: 126.0000000 + free_energy: 9.6255412 + entropy: 55.0279750 + heat_capacity: 72.9528207 + +- temperature: 128.0000000 + free_energy: 9.5143299 + entropy: 56.1819941 + heat_capacity: 73.6026970 + +- temperature: 130.0000000 + free_energy: 9.4008185 + entropy: 57.3280325 + heat_capacity: 74.2314764 + +- temperature: 132.0000000 + free_energy: 9.2850231 + entropy: 58.4660180 + heat_capacity: 74.8399433 + +- temperature: 134.0000000 + free_energy: 9.1669599 + entropy: 59.5958928 + heat_capacity: 75.4288537 + +- temperature: 136.0000000 + free_energy: 9.0466450 + entropy: 60.7176130 + heat_capacity: 75.9989368 + +- temperature: 138.0000000 + free_energy: 8.9240949 + entropy: 61.8311470 + heat_capacity: 76.5508945 + +- temperature: 140.0000000 + free_energy: 8.7993259 + entropy: 62.9364745 + heat_capacity: 77.0854027 + +- temperature: 142.0000000 + free_energy: 8.6723545 + entropy: 64.0335854 + heat_capacity: 77.6031113 + +- temperature: 144.0000000 + free_energy: 8.5431970 + entropy: 65.1224789 + heat_capacity: 78.1046457 + +- temperature: 146.0000000 + free_energy: 8.4118700 + entropy: 66.2031628 + heat_capacity: 78.5906066 + +- temperature: 148.0000000 + free_energy: 8.2783898 + entropy: 67.2756525 + heat_capacity: 79.0615716 + +- temperature: 150.0000000 + free_energy: 8.1427729 + entropy: 68.3399706 + heat_capacity: 79.5180953 + +- temperature: 152.0000000 + free_energy: 8.0050354 + entropy: 69.3961456 + heat_capacity: 79.9607104 + +- temperature: 154.0000000 + free_energy: 7.8651937 + entropy: 70.4442122 + heat_capacity: 80.3899284 + +- temperature: 156.0000000 + free_energy: 7.7232639 + entropy: 71.4842097 + heat_capacity: 80.8062406 + +- temperature: 158.0000000 + free_energy: 7.5792622 + entropy: 72.5161825 + heat_capacity: 81.2101182 + +- temperature: 160.0000000 + free_energy: 7.4332045 + entropy: 73.5401788 + heat_capacity: 81.6020137 + +- temperature: 162.0000000 + free_energy: 7.2851068 + entropy: 74.5562508 + heat_capacity: 81.9823614 + +- temperature: 164.0000000 + free_energy: 7.1349848 + entropy: 75.5644536 + heat_capacity: 82.3515781 + +- temperature: 166.0000000 + free_energy: 6.9828542 + entropy: 76.5648457 + heat_capacity: 82.7100638 + +- temperature: 168.0000000 + free_energy: 6.8287305 + entropy: 77.5574879 + heat_capacity: 83.0582023 + +- temperature: 170.0000000 + free_energy: 6.6726293 + entropy: 78.5424434 + heat_capacity: 83.3963620 + +- temperature: 172.0000000 + free_energy: 6.5145658 + entropy: 79.5197773 + heat_capacity: 83.7248965 + +- temperature: 174.0000000 + free_energy: 6.3545553 + entropy: 80.4895566 + heat_capacity: 84.0441452 + +- temperature: 176.0000000 + free_energy: 6.1926126 + entropy: 81.4518496 + heat_capacity: 84.3544337 + +- temperature: 178.0000000 + free_energy: 6.0287528 + entropy: 82.4067262 + heat_capacity: 84.6560748 + +- temperature: 180.0000000 + free_energy: 5.8629906 + entropy: 83.3542571 + heat_capacity: 84.9493687 + +- temperature: 182.0000000 + free_energy: 5.6953406 + entropy: 84.2945140 + heat_capacity: 85.2346035 + +- temperature: 184.0000000 + free_energy: 5.5258173 + entropy: 85.2275694 + heat_capacity: 85.5120560 + +- temperature: 186.0000000 + free_energy: 5.3544351 + entropy: 86.1534962 + heat_capacity: 85.7819921 + +- temperature: 188.0000000 + free_energy: 5.1812081 + entropy: 87.0723679 + heat_capacity: 86.0446669 + +- temperature: 190.0000000 + free_energy: 5.0061503 + entropy: 87.9842584 + heat_capacity: 86.3003256 + +- temperature: 192.0000000 + free_energy: 4.8292756 + entropy: 88.8892416 + heat_capacity: 86.5492040 + +- temperature: 194.0000000 + free_energy: 4.6505979 + entropy: 89.7873915 + heat_capacity: 86.7915282 + +- temperature: 196.0000000 + free_energy: 4.4701306 + entropy: 90.6787823 + heat_capacity: 87.0275160 + +- temperature: 198.0000000 + free_energy: 4.2878872 + entropy: 91.5634879 + heat_capacity: 87.2573763 + +- temperature: 200.0000000 + free_energy: 4.1038810 + entropy: 92.4415821 + heat_capacity: 87.4813102 + +- temperature: 202.0000000 + free_energy: 3.9181252 + entropy: 93.3131386 + heat_capacity: 87.6995110 + +- temperature: 204.0000000 + free_energy: 3.7306328 + entropy: 94.1782305 + heat_capacity: 87.9121645 + +- temperature: 206.0000000 + free_energy: 3.5414166 + entropy: 95.0369307 + heat_capacity: 88.1194496 + +- temperature: 208.0000000 + free_energy: 3.3504893 + entropy: 95.8893118 + heat_capacity: 88.3215381 + +- temperature: 210.0000000 + free_energy: 3.1578635 + entropy: 96.7354458 + heat_capacity: 88.5185956 + +- temperature: 212.0000000 + free_energy: 2.9635516 + entropy: 97.5754041 + heat_capacity: 88.7107813 + +- temperature: 214.0000000 + free_energy: 2.7675659 + entropy: 98.4092577 + heat_capacity: 88.8982485 + +- temperature: 216.0000000 + free_energy: 2.5699186 + entropy: 99.2370769 + heat_capacity: 89.0811448 + +- temperature: 218.0000000 + free_energy: 2.3706216 + entropy: 100.0589316 + heat_capacity: 89.2596122 + +- temperature: 220.0000000 + free_energy: 2.1696868 + entropy: 100.8748909 + heat_capacity: 89.4337876 + +- temperature: 222.0000000 + free_energy: 1.9671259 + entropy: 101.6850232 + heat_capacity: 89.6038028 + +- temperature: 224.0000000 + free_energy: 1.7629506 + entropy: 102.4893963 + heat_capacity: 89.7697847 + +- temperature: 226.0000000 + free_energy: 1.5571721 + entropy: 103.2880773 + heat_capacity: 89.9318558 + +- temperature: 228.0000000 + free_energy: 1.3498020 + entropy: 104.0811326 + heat_capacity: 90.0901340 + +- temperature: 230.0000000 + free_energy: 1.1408513 + entropy: 104.8686278 + heat_capacity: 90.2447330 + +- temperature: 232.0000000 + free_energy: 0.9303311 + entropy: 105.6506277 + heat_capacity: 90.3957623 + +- temperature: 234.0000000 + free_energy: 0.7182524 + entropy: 106.4271966 + heat_capacity: 90.5433278 + +- temperature: 236.0000000 + free_energy: 0.5046259 + entropy: 107.1983979 + heat_capacity: 90.6875314 + +- temperature: 238.0000000 + free_energy: 0.2894624 + entropy: 107.9642942 + heat_capacity: 90.8284713 + +- temperature: 240.0000000 + free_energy: 0.0727723 + entropy: 108.7249474 + heat_capacity: 90.9662426 + +- temperature: 242.0000000 + free_energy: -0.1454340 + entropy: 109.4804185 + heat_capacity: 91.1009369 + +- temperature: 244.0000000 + free_energy: -0.3651460 + entropy: 110.2307679 + heat_capacity: 91.2326425 + +- temperature: 246.0000000 + free_energy: -0.5863537 + entropy: 110.9760553 + heat_capacity: 91.3614449 + +- temperature: 248.0000000 + free_energy: -0.8090469 + entropy: 111.7163394 + heat_capacity: 91.4874264 + +- temperature: 250.0000000 + free_energy: -1.0332157 + entropy: 112.4516782 + heat_capacity: 91.6106667 + +- temperature: 252.0000000 + free_energy: -1.2588503 + entropy: 113.1821290 + heat_capacity: 91.7312427 + +- temperature: 254.0000000 + free_energy: -1.4859410 + entropy: 113.9077484 + heat_capacity: 91.8492286 + +- temperature: 256.0000000 + free_energy: -1.7144782 + entropy: 114.6285920 + heat_capacity: 91.9646964 + +- temperature: 258.0000000 + free_energy: -1.9444522 + entropy: 115.3447150 + heat_capacity: 92.0777153 + +- temperature: 260.0000000 + free_energy: -2.1758539 + entropy: 116.0561714 + heat_capacity: 92.1883526 + +- temperature: 262.0000000 + free_energy: -2.4086739 + entropy: 116.7630150 + heat_capacity: 92.2966730 + +- temperature: 264.0000000 + free_energy: -2.6429029 + entropy: 117.4652984 + heat_capacity: 92.4027393 + +- temperature: 266.0000000 + free_energy: -2.8785320 + entropy: 118.1630737 + heat_capacity: 92.5066122 + +- temperature: 268.0000000 + free_energy: -3.1155522 + entropy: 118.8563923 + heat_capacity: 92.6083504 + +- temperature: 270.0000000 + free_energy: -3.3539547 + entropy: 119.5453047 + heat_capacity: 92.7080107 + +- temperature: 272.0000000 + free_energy: -3.5937306 + entropy: 120.2298608 + heat_capacity: 92.8056481 + +- temperature: 274.0000000 + free_energy: -3.8348712 + entropy: 120.9101099 + heat_capacity: 92.9013157 + +- temperature: 276.0000000 + free_energy: -4.0773682 + entropy: 121.5861005 + heat_capacity: 92.9950652 + +- temperature: 278.0000000 + free_energy: -4.3212128 + entropy: 122.2578803 + heat_capacity: 93.0869463 + +- temperature: 280.0000000 + free_energy: -4.5663969 + entropy: 122.9254966 + heat_capacity: 93.1770073 + +- temperature: 282.0000000 + free_energy: -4.8129121 + entropy: 123.5889958 + heat_capacity: 93.2652951 + +- temperature: 284.0000000 + free_energy: -5.0607502 + entropy: 124.2484237 + heat_capacity: 93.3518551 + +- temperature: 286.0000000 + free_energy: -5.3099031 + entropy: 124.9038256 + heat_capacity: 93.4367310 + +- temperature: 288.0000000 + free_energy: -5.5603628 + entropy: 125.5552459 + heat_capacity: 93.5199655 + +- temperature: 290.0000000 + free_energy: -5.8121215 + entropy: 126.2027285 + heat_capacity: 93.6015998 + +- temperature: 292.0000000 + free_energy: -6.0651711 + entropy: 126.8463168 + heat_capacity: 93.6816739 + +- temperature: 294.0000000 + free_energy: -6.3195041 + entropy: 127.4860533 + heat_capacity: 93.7602266 + +- temperature: 296.0000000 + free_energy: -6.5751128 + entropy: 128.1219800 + heat_capacity: 93.8372955 + +- temperature: 298.0000000 + free_energy: -6.8319896 + entropy: 128.7541385 + heat_capacity: 93.9129171 + +- temperature: 300.0000000 + free_energy: -7.0901269 + entropy: 129.3825696 + heat_capacity: 93.9871267 + +- temperature: 302.0000000 + free_energy: -7.3495174 + entropy: 130.0073136 + heat_capacity: 94.0599587 + +- temperature: 304.0000000 + free_energy: -7.6101537 + entropy: 130.6284100 + heat_capacity: 94.1314463 + +- temperature: 306.0000000 + free_energy: -7.8720286 + entropy: 131.2458982 + heat_capacity: 94.2016220 + +- temperature: 308.0000000 + free_energy: -8.1351349 + entropy: 131.8598165 + heat_capacity: 94.2705170 + +- temperature: 310.0000000 + free_energy: -8.3994655 + entropy: 132.4702032 + heat_capacity: 94.3381618 + +- temperature: 312.0000000 + free_energy: -8.6650134 + entropy: 133.0770955 + heat_capacity: 94.4045861 + +- temperature: 314.0000000 + free_energy: -8.9317716 + entropy: 133.6805306 + heat_capacity: 94.4698185 + +- temperature: 316.0000000 + free_energy: -9.1997332 + entropy: 134.2805448 + heat_capacity: 94.5338869 + +- temperature: 318.0000000 + free_energy: -9.4688915 + entropy: 134.8771740 + heat_capacity: 94.5968185 + +- temperature: 320.0000000 + free_energy: -9.7392397 + entropy: 135.4704536 + heat_capacity: 94.6586395 + +- temperature: 322.0000000 + free_energy: -10.0107711 + entropy: 136.0604185 + heat_capacity: 94.7193756 + +- temperature: 324.0000000 + free_energy: -10.2834792 + entropy: 136.6471032 + heat_capacity: 94.7790515 + +- temperature: 326.0000000 + free_energy: -10.5573574 + entropy: 137.2305415 + heat_capacity: 94.8376915 + +- temperature: 328.0000000 + free_energy: -10.8323992 + entropy: 137.8107669 + heat_capacity: 94.8953191 + +- temperature: 330.0000000 + free_energy: -11.1085983 + entropy: 138.3878124 + heat_capacity: 94.9519571 + +- temperature: 332.0000000 + free_energy: -11.3859484 + entropy: 138.9617105 + heat_capacity: 95.0076277 + +- temperature: 334.0000000 + free_energy: -11.6644431 + entropy: 139.5324932 + heat_capacity: 95.0623525 + +- temperature: 336.0000000 + free_energy: -11.9440763 + entropy: 140.1001922 + heat_capacity: 95.1161525 + +- temperature: 338.0000000 + free_energy: -12.2248418 + entropy: 140.6648387 + heat_capacity: 95.1690482 + +- temperature: 340.0000000 + free_energy: -12.5067336 + entropy: 141.2264633 + heat_capacity: 95.2210594 + +- temperature: 342.0000000 + free_energy: -12.7897457 + entropy: 141.7850965 + heat_capacity: 95.2722055 + +- temperature: 344.0000000 + free_energy: -13.0738720 + entropy: 142.3407680 + heat_capacity: 95.3225053 + +- temperature: 346.0000000 + free_energy: -13.3591068 + entropy: 142.8935075 + heat_capacity: 95.3719771 + +- temperature: 348.0000000 + free_energy: -13.6454441 + entropy: 143.4433439 + heat_capacity: 95.4206388 + +- temperature: 350.0000000 + free_energy: -13.9328783 + entropy: 143.9903059 + heat_capacity: 95.4685078 + +- temperature: 352.0000000 + free_energy: -14.2214035 + entropy: 144.5344219 + heat_capacity: 95.5156009 + +- temperature: 354.0000000 + free_energy: -14.5110141 + entropy: 145.0757197 + heat_capacity: 95.5619346 + +- temperature: 356.0000000 + free_energy: -14.8017045 + entropy: 145.6142269 + heat_capacity: 95.6075250 + +- temperature: 358.0000000 + free_energy: -15.0934691 + entropy: 146.1499705 + heat_capacity: 95.6523877 + +- temperature: 360.0000000 + free_energy: -15.3863025 + entropy: 146.6829775 + heat_capacity: 95.6965379 + +- temperature: 362.0000000 + free_energy: -15.6801992 + entropy: 147.2132742 + heat_capacity: 95.7399904 + +- temperature: 364.0000000 + free_energy: -15.9751538 + entropy: 147.7408866 + heat_capacity: 95.7827598 + +- temperature: 366.0000000 + free_energy: -16.2711610 + entropy: 148.2658405 + heat_capacity: 95.8248600 + +- temperature: 368.0000000 + free_energy: -16.5682154 + entropy: 148.7881612 + heat_capacity: 95.8663048 + +- temperature: 370.0000000 + free_energy: -16.8663119 + entropy: 149.3078738 + heat_capacity: 95.9071076 + +- temperature: 372.0000000 + free_energy: -17.1654452 + entropy: 149.8250030 + heat_capacity: 95.9472814 + +- temperature: 374.0000000 + free_energy: -17.4656102 + entropy: 150.3395731 + heat_capacity: 95.9868389 + +- temperature: 376.0000000 + free_energy: -17.7668018 + entropy: 150.8516081 + heat_capacity: 96.0257927 + +- temperature: 378.0000000 + free_energy: -18.0690150 + entropy: 151.3611319 + heat_capacity: 96.0641546 + +- temperature: 380.0000000 + free_energy: -18.3722447 + entropy: 151.8681678 + heat_capacity: 96.1019366 + +- temperature: 382.0000000 + free_energy: -18.6764860 + entropy: 152.3727389 + heat_capacity: 96.1391502 + +- temperature: 384.0000000 + free_energy: -18.9817340 + entropy: 152.8748680 + heat_capacity: 96.1758065 + +- temperature: 386.0000000 + free_energy: -19.2879839 + entropy: 153.3745777 + heat_capacity: 96.2119166 + +- temperature: 388.0000000 + free_energy: -19.5952307 + entropy: 153.8718901 + heat_capacity: 96.2474911 + +- temperature: 390.0000000 + free_energy: -19.9034698 + entropy: 154.3668271 + heat_capacity: 96.2825404 + +- temperature: 392.0000000 + free_energy: -20.2126965 + entropy: 154.8594105 + heat_capacity: 96.3170748 + +- temperature: 394.0000000 + free_energy: -20.5229059 + entropy: 155.3496615 + heat_capacity: 96.3511042 + +- temperature: 396.0000000 + free_energy: -20.8340936 + entropy: 155.8376012 + heat_capacity: 96.3846382 + +- temperature: 398.0000000 + free_energy: -21.1462548 + entropy: 156.3232506 + heat_capacity: 96.4176864 + +- temperature: 400.0000000 + free_energy: -21.4593851 + entropy: 156.8066300 + heat_capacity: 96.4502580 + +- temperature: 402.0000000 + free_energy: -21.7734798 + entropy: 157.2877599 + heat_capacity: 96.4823621 + +- temperature: 404.0000000 + free_energy: -22.0885346 + entropy: 157.7666602 + heat_capacity: 96.5140074 + +- temperature: 406.0000000 + free_energy: -22.4045450 + entropy: 158.2433507 + heat_capacity: 96.5452026 + +- temperature: 408.0000000 + free_energy: -22.7215066 + entropy: 158.7178509 + heat_capacity: 96.5759561 + +- temperature: 410.0000000 + free_energy: -23.0394150 + entropy: 159.1901801 + heat_capacity: 96.6062761 + +- temperature: 412.0000000 + free_energy: -23.3582658 + entropy: 159.6603574 + heat_capacity: 96.6361707 + +- temperature: 414.0000000 + free_energy: -23.6780550 + entropy: 160.1284016 + heat_capacity: 96.6656476 + +- temperature: 416.0000000 + free_energy: -23.9987780 + entropy: 160.5943312 + heat_capacity: 96.6947147 + +- temperature: 418.0000000 + free_energy: -24.3204309 + entropy: 161.0581646 + heat_capacity: 96.7233793 + +- temperature: 420.0000000 + free_energy: -24.6430093 + entropy: 161.5199198 + heat_capacity: 96.7516489 + +- temperature: 422.0000000 + free_energy: -24.9665092 + entropy: 161.9796148 + heat_capacity: 96.7795305 + +- temperature: 424.0000000 + free_energy: -25.2909264 + entropy: 162.4372672 + heat_capacity: 96.8070312 + +- temperature: 426.0000000 + free_energy: -25.6162569 + entropy: 162.8928944 + heat_capacity: 96.8341579 + +- temperature: 428.0000000 + free_energy: -25.9424967 + entropy: 163.3465138 + heat_capacity: 96.8609171 + +- temperature: 430.0000000 + free_energy: -26.2696416 + entropy: 163.7981423 + heat_capacity: 96.8873156 + +- temperature: 432.0000000 + free_energy: -26.5976879 + entropy: 164.2477967 + heat_capacity: 96.9133596 + +- temperature: 434.0000000 + free_energy: -26.9266315 + entropy: 164.6954937 + heat_capacity: 96.9390555 + +- temperature: 436.0000000 + free_energy: -27.2564686 + entropy: 165.1412497 + heat_capacity: 96.9644093 + +- temperature: 438.0000000 + free_energy: -27.5871952 + entropy: 165.5850808 + heat_capacity: 96.9894271 + +- temperature: 440.0000000 + free_energy: -27.9188076 + entropy: 166.0270032 + heat_capacity: 97.0141148 + +- temperature: 442.0000000 + free_energy: -28.2513020 + entropy: 166.4670326 + heat_capacity: 97.0384780 + +- temperature: 444.0000000 + free_energy: -28.5846745 + entropy: 166.9051846 + heat_capacity: 97.0625225 + +- temperature: 446.0000000 + free_energy: -28.9189215 + entropy: 167.3414748 + heat_capacity: 97.0862536 + +- temperature: 448.0000000 + free_energy: -29.2540392 + entropy: 167.7759184 + heat_capacity: 97.1096767 + +- temperature: 450.0000000 + free_energy: -29.5900239 + entropy: 168.2085305 + heat_capacity: 97.1327973 + +- temperature: 452.0000000 + free_energy: -29.9268721 + entropy: 168.6393260 + heat_capacity: 97.1556202 + +- temperature: 454.0000000 + free_energy: -30.2645800 + entropy: 169.0683196 + heat_capacity: 97.1781508 + +- temperature: 456.0000000 + free_energy: -30.6031442 + entropy: 169.4955260 + heat_capacity: 97.2003938 + +- temperature: 458.0000000 + free_energy: -30.9425610 + entropy: 169.9209594 + heat_capacity: 97.2223541 + +- temperature: 460.0000000 + free_energy: -31.2828268 + entropy: 170.3446342 + heat_capacity: 97.2440364 + +- temperature: 462.0000000 + free_energy: -31.6239383 + entropy: 170.7665644 + heat_capacity: 97.2654454 + +- temperature: 464.0000000 + free_energy: -31.9658920 + entropy: 171.1867639 + heat_capacity: 97.2865857 + +- temperature: 466.0000000 + free_energy: -32.3086842 + entropy: 171.6052464 + heat_capacity: 97.3074616 + +- temperature: 468.0000000 + free_energy: -32.6523118 + entropy: 172.0220256 + heat_capacity: 97.3280775 + +- temperature: 470.0000000 + free_energy: -32.9967712 + entropy: 172.4371148 + heat_capacity: 97.3484377 + +- temperature: 472.0000000 + free_energy: -33.3420591 + entropy: 172.8505273 + heat_capacity: 97.3685465 + +- temperature: 474.0000000 + free_energy: -33.6881722 + entropy: 173.2622763 + heat_capacity: 97.3884078 + +- temperature: 476.0000000 + free_energy: -34.0351071 + entropy: 173.6723747 + heat_capacity: 97.4080257 + +- temperature: 478.0000000 + free_energy: -34.3828606 + entropy: 174.0808354 + heat_capacity: 97.4274041 + +- temperature: 480.0000000 + free_energy: -34.7314294 + entropy: 174.4876710 + heat_capacity: 97.4465469 + +- temperature: 482.0000000 + free_energy: -35.0808102 + entropy: 174.8928941 + heat_capacity: 97.4654579 + +- temperature: 484.0000000 + free_energy: -35.4309999 + entropy: 175.2965171 + heat_capacity: 97.4841407 + +- temperature: 486.0000000 + free_energy: -35.7819953 + entropy: 175.6985522 + heat_capacity: 97.5025990 + +- temperature: 488.0000000 + free_energy: -36.1337931 + entropy: 176.0990117 + heat_capacity: 97.5208364 + +- temperature: 490.0000000 + free_energy: -36.4863903 + entropy: 176.4979073 + heat_capacity: 97.5388564 + +- temperature: 492.0000000 + free_energy: -36.8397837 + entropy: 176.8952511 + heat_capacity: 97.5566623 + +- temperature: 494.0000000 + free_energy: -37.1939702 + entropy: 177.2910548 + heat_capacity: 97.5742576 + +- temperature: 496.0000000 + free_energy: -37.5489469 + entropy: 177.6853300 + heat_capacity: 97.5916454 + +- temperature: 498.0000000 + free_energy: -37.9047105 + entropy: 178.0780880 + heat_capacity: 97.6088291 + +- temperature: 500.0000000 + free_energy: -38.2612582 + entropy: 178.4693404 + heat_capacity: 97.6258119 + +- temperature: 502.0000000 + free_energy: -38.6185869 + entropy: 178.8590982 + heat_capacity: 97.6425967 + +- temperature: 504.0000000 + free_energy: -38.9766936 + entropy: 179.2473727 + heat_capacity: 97.6591867 + +- temperature: 506.0000000 + free_energy: -39.3355754 + entropy: 179.6341748 + heat_capacity: 97.6755848 + +- temperature: 508.0000000 + free_energy: -39.6952293 + entropy: 180.0195153 + heat_capacity: 97.6917940 + +- temperature: 510.0000000 + free_energy: -40.0556525 + entropy: 180.4034051 + heat_capacity: 97.7078171 + +- temperature: 512.0000000 + free_energy: -40.4168420 + entropy: 180.7858547 + heat_capacity: 97.7236571 + +- temperature: 514.0000000 + free_energy: -40.7787950 + entropy: 181.1668746 + heat_capacity: 97.7393165 + +- temperature: 516.0000000 + free_energy: -41.1415086 + entropy: 181.5464754 + heat_capacity: 97.7547982 + +- temperature: 518.0000000 + free_energy: -41.5049799 + entropy: 181.9246672 + heat_capacity: 97.7701048 + +- temperature: 520.0000000 + free_energy: -41.8692063 + entropy: 182.3014603 + heat_capacity: 97.7852390 + +- temperature: 522.0000000 + free_energy: -42.2341849 + entropy: 182.6768647 + heat_capacity: 97.8002032 + +- temperature: 524.0000000 + free_energy: -42.5999128 + entropy: 183.0508904 + heat_capacity: 97.8150000 + +- temperature: 526.0000000 + free_energy: -42.9663875 + entropy: 183.4235473 + heat_capacity: 97.8296320 + +- temperature: 528.0000000 + free_energy: -43.3336061 + entropy: 183.7948452 + heat_capacity: 97.8441014 + +- temperature: 530.0000000 + free_energy: -43.7015660 + entropy: 184.1647937 + heat_capacity: 97.8584108 + +- temperature: 532.0000000 + free_energy: -44.0702644 + entropy: 184.5334024 + heat_capacity: 97.8725624 + +- temperature: 534.0000000 + free_energy: -44.4396987 + entropy: 184.9006808 + heat_capacity: 97.8865586 + +- temperature: 536.0000000 + free_energy: -44.8098662 + entropy: 185.2666382 + heat_capacity: 97.9004015 + +- temperature: 538.0000000 + free_energy: -45.1807644 + entropy: 185.6312839 + heat_capacity: 97.9140935 + +- temperature: 540.0000000 + free_energy: -45.5523905 + entropy: 185.9946271 + heat_capacity: 97.9276366 + +- temperature: 542.0000000 + free_energy: -45.9247420 + entropy: 186.3566768 + heat_capacity: 97.9410331 + +- temperature: 544.0000000 + free_energy: -46.2978164 + entropy: 186.7174421 + heat_capacity: 97.9542850 + +- temperature: 546.0000000 + free_energy: -46.6716109 + entropy: 187.0769318 + heat_capacity: 97.9673944 + +- temperature: 548.0000000 + free_energy: -47.0461232 + entropy: 187.4351549 + heat_capacity: 97.9803633 + +- temperature: 550.0000000 + free_energy: -47.4213507 + entropy: 187.7921199 + heat_capacity: 97.9931938 + +- temperature: 552.0000000 + free_energy: -47.7972909 + entropy: 188.1478355 + heat_capacity: 98.0058877 + +- temperature: 554.0000000 + free_energy: -48.1739412 + entropy: 188.5023103 + heat_capacity: 98.0184469 + +- temperature: 556.0000000 + free_energy: -48.5512993 + entropy: 188.8555527 + heat_capacity: 98.0308735 + +- temperature: 558.0000000 + free_energy: -48.9293626 + entropy: 189.2075712 + heat_capacity: 98.0431691 + +- temperature: 560.0000000 + free_energy: -49.3081288 + entropy: 189.5583739 + heat_capacity: 98.0553357 + +- temperature: 562.0000000 + free_energy: -49.6875953 + entropy: 189.9079691 + heat_capacity: 98.0673751 + +- temperature: 564.0000000 + free_energy: -50.0677599 + entropy: 190.2563650 + heat_capacity: 98.0792889 + +- temperature: 566.0000000 + free_energy: -50.4486200 + entropy: 190.6035696 + heat_capacity: 98.0910790 + +- temperature: 568.0000000 + free_energy: -50.8301734 + entropy: 190.9495908 + heat_capacity: 98.1027470 + +- temperature: 570.0000000 + free_energy: -51.2124176 + entropy: 191.2944366 + heat_capacity: 98.1142946 + +- temperature: 572.0000000 + free_energy: -51.5953503 + entropy: 191.6381148 + heat_capacity: 98.1257235 + +- temperature: 574.0000000 + free_energy: -51.9789693 + entropy: 191.9806331 + heat_capacity: 98.1370352 + +- temperature: 576.0000000 + free_energy: -52.3632721 + entropy: 192.3219991 + heat_capacity: 98.1482313 + +- temperature: 578.0000000 + free_energy: -52.7482565 + entropy: 192.6622205 + heat_capacity: 98.1593135 + +- temperature: 580.0000000 + free_energy: -53.1339202 + entropy: 193.0013048 + heat_capacity: 98.1702832 + +- temperature: 582.0000000 + free_energy: -53.5202610 + entropy: 193.3392594 + heat_capacity: 98.1811420 + +- temperature: 584.0000000 + free_energy: -53.9072765 + entropy: 193.6760918 + heat_capacity: 98.1918913 + +- temperature: 586.0000000 + free_energy: -54.2949646 + entropy: 194.0118091 + heat_capacity: 98.2025326 + +- temperature: 588.0000000 + free_energy: -54.6833230 + entropy: 194.3464186 + heat_capacity: 98.2130674 + +- temperature: 590.0000000 + free_energy: -55.0723495 + entropy: 194.6799275 + heat_capacity: 98.2234969 + +- temperature: 592.0000000 + free_energy: -55.4620420 + entropy: 195.0123430 + heat_capacity: 98.2338228 + +- temperature: 594.0000000 + free_energy: -55.8523982 + entropy: 195.3436719 + heat_capacity: 98.2440462 + +- temperature: 596.0000000 + free_energy: -56.2434159 + entropy: 195.6739214 + heat_capacity: 98.2541686 + +- temperature: 598.0000000 + free_energy: -56.6350931 + entropy: 196.0030982 + heat_capacity: 98.2641912 + +- temperature: 600.0000000 + free_energy: -57.0274276 + entropy: 196.3312092 + heat_capacity: 98.2741154 + +- temperature: 602.0000000 + free_energy: -57.4204173 + entropy: 196.6582612 + heat_capacity: 98.2839425 + +- temperature: 604.0000000 + free_energy: -57.8140600 + entropy: 196.9842609 + heat_capacity: 98.2936736 + +- temperature: 606.0000000 + free_energy: -58.2083536 + entropy: 197.3092149 + heat_capacity: 98.3033101 + +- temperature: 608.0000000 + free_energy: -58.6032961 + entropy: 197.6331298 + heat_capacity: 98.3128532 + +- temperature: 610.0000000 + free_energy: -58.9988855 + entropy: 197.9560121 + heat_capacity: 98.3223040 + +- temperature: 612.0000000 + free_energy: -59.3951195 + entropy: 198.2778683 + heat_capacity: 98.3316638 + +- temperature: 614.0000000 + free_energy: -59.7919962 + entropy: 198.5987048 + heat_capacity: 98.3409337 + +- temperature: 616.0000000 + free_energy: -60.1895136 + entropy: 198.9185280 + heat_capacity: 98.3501148 + +- temperature: 618.0000000 + free_energy: -60.5876697 + entropy: 199.2373440 + heat_capacity: 98.3592083 + +- temperature: 620.0000000 + free_energy: -60.9864624 + entropy: 199.5551592 + heat_capacity: 98.3682153 + +- temperature: 622.0000000 + free_energy: -61.3858897 + entropy: 199.8719797 + heat_capacity: 98.3771368 + +- temperature: 624.0000000 + free_energy: -61.7859496 + entropy: 200.1878117 + heat_capacity: 98.3859740 + +- temperature: 626.0000000 + free_energy: -62.1866402 + entropy: 200.5026611 + heat_capacity: 98.3947279 + +- temperature: 628.0000000 + free_energy: -62.5879596 + entropy: 200.8165340 + heat_capacity: 98.4033995 + +- temperature: 630.0000000 + free_energy: -62.9899057 + entropy: 201.1294363 + heat_capacity: 98.4119899 + +- temperature: 632.0000000 + free_energy: -63.3924767 + entropy: 201.4413739 + heat_capacity: 98.4205000 + +- temperature: 634.0000000 + free_energy: -63.7956706 + entropy: 201.7523528 + heat_capacity: 98.4289309 + +- temperature: 636.0000000 + free_energy: -64.1994855 + entropy: 202.0623786 + heat_capacity: 98.4372836 + +- temperature: 638.0000000 + free_energy: -64.6039195 + entropy: 202.3714571 + heat_capacity: 98.4455589 + +- temperature: 640.0000000 + free_energy: -65.0089707 + entropy: 202.6795940 + heat_capacity: 98.4537579 + +- temperature: 642.0000000 + free_energy: -65.4146372 + entropy: 202.9867950 + heat_capacity: 98.4618815 + +- temperature: 644.0000000 + free_energy: -65.8209172 + entropy: 203.2930655 + heat_capacity: 98.4699306 + +- temperature: 646.0000000 + free_energy: -66.2278089 + entropy: 203.5984113 + heat_capacity: 98.4779061 + +- temperature: 648.0000000 + free_energy: -66.6353103 + entropy: 203.9028377 + heat_capacity: 98.4858089 + +- temperature: 650.0000000 + free_energy: -67.0434196 + entropy: 204.2063502 + heat_capacity: 98.4936398 + +- temperature: 652.0000000 + free_energy: -67.4521351 + entropy: 204.5089542 + heat_capacity: 98.5013998 + +- temperature: 654.0000000 + free_energy: -67.8614548 + entropy: 204.8106550 + heat_capacity: 98.5090897 + +- temperature: 656.0000000 + free_energy: -68.2713771 + entropy: 205.1114580 + heat_capacity: 98.5167103 + +- temperature: 658.0000000 + free_energy: -68.6819001 + entropy: 205.4113684 + heat_capacity: 98.5242625 + +- temperature: 660.0000000 + free_energy: -69.0930220 + entropy: 205.7103914 + heat_capacity: 98.5317470 + +- temperature: 662.0000000 + free_energy: -69.5047410 + entropy: 206.0085322 + heat_capacity: 98.5391647 + +- temperature: 664.0000000 + free_energy: -69.9170555 + entropy: 206.3057959 + heat_capacity: 98.5465164 + +- temperature: 666.0000000 + free_energy: -70.3299636 + entropy: 206.6021876 + heat_capacity: 98.5538028 + +- temperature: 668.0000000 + free_energy: -70.7434637 + entropy: 206.8977123 + heat_capacity: 98.5610248 + +- temperature: 670.0000000 + free_energy: -71.1575539 + entropy: 207.1923751 + heat_capacity: 98.5681830 + +- temperature: 672.0000000 + free_energy: -71.5722326 + entropy: 207.4861807 + heat_capacity: 98.5752782 + +- temperature: 674.0000000 + free_energy: -71.9874981 + entropy: 207.7791343 + heat_capacity: 98.5823111 + +- temperature: 676.0000000 + free_energy: -72.4033486 + entropy: 208.0712406 + heat_capacity: 98.5892826 + +- temperature: 678.0000000 + free_energy: -72.8197825 + entropy: 208.3625044 + heat_capacity: 98.5961932 + +- temperature: 680.0000000 + free_energy: -73.2367981 + entropy: 208.6529306 + heat_capacity: 98.6030437 + +- temperature: 682.0000000 + free_energy: -73.6543936 + entropy: 208.9425239 + heat_capacity: 98.6098347 + +- temperature: 684.0000000 + free_energy: -74.0725676 + entropy: 209.2312890 + heat_capacity: 98.6165671 + +- temperature: 686.0000000 + free_energy: -74.4913183 + entropy: 209.5192305 + heat_capacity: 98.6232413 + +- temperature: 688.0000000 + free_energy: -74.9106440 + entropy: 209.8063532 + heat_capacity: 98.6298582 + +- temperature: 690.0000000 + free_energy: -75.3305431 + entropy: 210.0926615 + heat_capacity: 98.6364183 + +- temperature: 692.0000000 + free_energy: -75.7510141 + entropy: 210.3781600 + heat_capacity: 98.6429223 + +- temperature: 694.0000000 + free_energy: -76.1720552 + entropy: 210.6628533 + heat_capacity: 98.6493709 + +- temperature: 696.0000000 + free_energy: -76.5936650 + entropy: 210.9467457 + heat_capacity: 98.6557646 + +- temperature: 698.0000000 + free_energy: -77.0158417 + entropy: 211.2298419 + heat_capacity: 98.6621041 + +- temperature: 700.0000000 + free_energy: -77.4385838 + entropy: 211.5121461 + heat_capacity: 98.6683900 + +- temperature: 702.0000000 + free_energy: -77.8618897 + entropy: 211.7936627 + heat_capacity: 98.6746229 + +- temperature: 704.0000000 + free_energy: -78.2857579 + entropy: 212.0743961 + heat_capacity: 98.6808033 + +- temperature: 706.0000000 + free_energy: -78.7101868 + entropy: 212.3543505 + heat_capacity: 98.6869319 + +- temperature: 708.0000000 + free_energy: -79.1351748 + entropy: 212.6335303 + heat_capacity: 98.6930093 + +- temperature: 710.0000000 + free_energy: -79.5607204 + entropy: 212.9119395 + heat_capacity: 98.6990360 + +- temperature: 712.0000000 + free_energy: -79.9868221 + entropy: 213.1895826 + heat_capacity: 98.7050125 + +- temperature: 714.0000000 + free_energy: -80.4134782 + entropy: 213.4664635 + heat_capacity: 98.7109395 + +- temperature: 716.0000000 + free_energy: -80.8406874 + entropy: 213.7425864 + heat_capacity: 98.7168174 + +- temperature: 718.0000000 + free_energy: -81.2684481 + entropy: 214.0179554 + heat_capacity: 98.7226469 + +- temperature: 720.0000000 + free_energy: -81.6967587 + entropy: 214.2925746 + heat_capacity: 98.7284284 + +- temperature: 722.0000000 + free_energy: -82.1256179 + entropy: 214.5664480 + heat_capacity: 98.7341624 + +- temperature: 724.0000000 + free_energy: -82.5550240 + entropy: 214.8395796 + heat_capacity: 98.7398496 + +- temperature: 726.0000000 + free_energy: -82.9849757 + entropy: 215.1119734 + heat_capacity: 98.7454903 + +- temperature: 728.0000000 + free_energy: -83.4154714 + entropy: 215.3836332 + heat_capacity: 98.7510851 + +- temperature: 730.0000000 + free_energy: -83.8465097 + entropy: 215.6545631 + heat_capacity: 98.7566345 + +- temperature: 732.0000000 + free_energy: -84.2780892 + entropy: 215.9247667 + heat_capacity: 98.7621389 + +- temperature: 734.0000000 + free_energy: -84.7102083 + entropy: 216.1942481 + heat_capacity: 98.7675989 + +- temperature: 736.0000000 + free_energy: -85.1428657 + entropy: 216.4630111 + heat_capacity: 98.7730150 + +- temperature: 738.0000000 + free_energy: -85.5760599 + entropy: 216.7310593 + heat_capacity: 98.7783875 + +- temperature: 740.0000000 + free_energy: -86.0097895 + entropy: 216.9983965 + heat_capacity: 98.7837170 + +- temperature: 742.0000000 + free_energy: -86.4440530 + entropy: 217.2650265 + heat_capacity: 98.7890040 + +- temperature: 744.0000000 + free_energy: -86.8788491 + entropy: 217.5309530 + heat_capacity: 98.7942488 + +- temperature: 746.0000000 + free_energy: -87.3141764 + entropy: 217.7961796 + heat_capacity: 98.7994519 + +- temperature: 748.0000000 + free_energy: -87.7500334 + entropy: 218.0607100 + heat_capacity: 98.8046138 + +- temperature: 750.0000000 + free_energy: -88.1864187 + entropy: 218.3245477 + heat_capacity: 98.8097348 + +- temperature: 752.0000000 + free_energy: -88.6233311 + entropy: 218.5876964 + heat_capacity: 98.8148155 + +- temperature: 754.0000000 + free_energy: -89.0607691 + entropy: 218.8501596 + heat_capacity: 98.8198563 + +- temperature: 756.0000000 + free_energy: -89.4987313 + entropy: 219.1119409 + heat_capacity: 98.8248574 + +- temperature: 758.0000000 + free_energy: -89.9372164 + entropy: 219.3730437 + heat_capacity: 98.8298195 + +- temperature: 760.0000000 + free_energy: -90.3762230 + entropy: 219.6334714 + heat_capacity: 98.8347428 + +- temperature: 762.0000000 + free_energy: -90.8157498 + entropy: 219.8932277 + heat_capacity: 98.8396278 + +- temperature: 764.0000000 + free_energy: -91.2557955 + entropy: 220.1523158 + heat_capacity: 98.8444749 + +- temperature: 766.0000000 + free_energy: -91.6963586 + entropy: 220.4107391 + heat_capacity: 98.8492845 + +- temperature: 768.0000000 + free_energy: -92.1374380 + entropy: 220.6685011 + heat_capacity: 98.8540569 + +- temperature: 770.0000000 + free_energy: -92.5790322 + entropy: 220.9256051 + heat_capacity: 98.8587925 + +- temperature: 772.0000000 + free_energy: -93.0211400 + entropy: 221.1820544 + heat_capacity: 98.8634917 + +- temperature: 774.0000000 + free_energy: -93.4637600 + entropy: 221.4378523 + heat_capacity: 98.8681549 + +- temperature: 776.0000000 + free_energy: -93.9068909 + entropy: 221.6930020 + heat_capacity: 98.8727824 + +- temperature: 778.0000000 + free_energy: -94.3505316 + entropy: 221.9475069 + heat_capacity: 98.8773747 + +- temperature: 780.0000000 + free_energy: -94.7946805 + entropy: 222.2013701 + heat_capacity: 98.8819320 + +- temperature: 782.0000000 + free_energy: -95.2393366 + entropy: 222.4545948 + heat_capacity: 98.8864547 + +- temperature: 784.0000000 + free_energy: -95.6844985 + entropy: 222.7071842 + heat_capacity: 98.8909432 + +- temperature: 786.0000000 + free_energy: -96.1301649 + entropy: 222.9591414 + heat_capacity: 98.8953978 + +- temperature: 788.0000000 + free_energy: -96.5763347 + entropy: 223.2104697 + heat_capacity: 98.8998188 + +- temperature: 790.0000000 + free_energy: -97.0230064 + entropy: 223.4611720 + heat_capacity: 98.9042066 + +- temperature: 792.0000000 + free_energy: -97.4701789 + entropy: 223.7112515 + heat_capacity: 98.9085616 + +- temperature: 794.0000000 + free_energy: -97.9178510 + entropy: 223.9607112 + heat_capacity: 98.9128839 + +- temperature: 796.0000000 + free_energy: -98.3660214 + entropy: 224.2095542 + heat_capacity: 98.9171740 + +- temperature: 798.0000000 + free_energy: -98.8146888 + entropy: 224.4577834 + heat_capacity: 98.9214323 + +- temperature: 800.0000000 + free_energy: -99.2638521 + entropy: 224.7054020 + heat_capacity: 98.9256589 + +- temperature: 802.0000000 + free_energy: -99.7135100 + entropy: 224.9524127 + heat_capacity: 98.9298542 + +- temperature: 804.0000000 + free_energy: -100.1636613 + entropy: 225.1988187 + heat_capacity: 98.9340185 + +- temperature: 806.0000000 + free_energy: -100.6143049 + entropy: 225.4446227 + heat_capacity: 98.9381521 + +- temperature: 808.0000000 + free_energy: -101.0654394 + entropy: 225.6898278 + heat_capacity: 98.9422554 + +- temperature: 810.0000000 + free_energy: -101.5170638 + entropy: 225.9344368 + heat_capacity: 98.9463286 + +- temperature: 812.0000000 + free_energy: -101.9691768 + entropy: 226.1784526 + heat_capacity: 98.9503720 + +- temperature: 814.0000000 + free_energy: -102.4217772 + entropy: 226.4218780 + heat_capacity: 98.9543859 + +- temperature: 816.0000000 + free_energy: -102.8748639 + entropy: 226.6647159 + heat_capacity: 98.9583705 + +- temperature: 818.0000000 + free_energy: -103.3284357 + entropy: 226.9069690 + heat_capacity: 98.9623262 + +- temperature: 820.0000000 + free_energy: -103.7824914 + entropy: 227.1486402 + heat_capacity: 98.9662533 + +- temperature: 822.0000000 + free_energy: -104.2370299 + entropy: 227.3897322 + heat_capacity: 98.9701520 + +- temperature: 824.0000000 + free_energy: -104.6920499 + entropy: 227.6302477 + heat_capacity: 98.9740226 + +- temperature: 826.0000000 + free_energy: -105.1475505 + entropy: 227.8701895 + heat_capacity: 98.9778653 + +- temperature: 828.0000000 + free_energy: -105.6035303 + entropy: 228.1095603 + heat_capacity: 98.9816805 + +- temperature: 830.0000000 + free_energy: -106.0599883 + entropy: 228.3483628 + heat_capacity: 98.9854684 + +- temperature: 832.0000000 + free_energy: -106.5169234 + entropy: 228.5865996 + heat_capacity: 98.9892292 + +- temperature: 834.0000000 + free_energy: -106.9743343 + entropy: 228.8242734 + heat_capacity: 98.9929632 + +- temperature: 836.0000000 + free_energy: -107.4322201 + entropy: 229.0613868 + heat_capacity: 98.9966707 + +- temperature: 838.0000000 + free_energy: -107.8905795 + entropy: 229.2979425 + heat_capacity: 99.0003518 + +- temperature: 840.0000000 + free_energy: -108.3494115 + entropy: 229.5339431 + heat_capacity: 99.0040070 + +- temperature: 842.0000000 + free_energy: -108.8087149 + entropy: 229.7693910 + heat_capacity: 99.0076363 + +- temperature: 844.0000000 + free_energy: -109.2684887 + entropy: 230.0042890 + heat_capacity: 99.0112401 + +- temperature: 846.0000000 + free_energy: -109.7287317 + entropy: 230.2386395 + heat_capacity: 99.0148186 + +- temperature: 848.0000000 + free_energy: -110.1894429 + entropy: 230.4724450 + heat_capacity: 99.0183719 + +- temperature: 850.0000000 + free_energy: -110.6506211 + entropy: 230.7057081 + heat_capacity: 99.0219005 + +- temperature: 852.0000000 + free_energy: -111.1122654 + entropy: 230.9384312 + heat_capacity: 99.0254044 + +- temperature: 854.0000000 + free_energy: -111.5743745 + entropy: 231.1706169 + heat_capacity: 99.0288839 + +- temperature: 856.0000000 + free_energy: -112.0369475 + entropy: 231.4022676 + heat_capacity: 99.0323392 + +- temperature: 858.0000000 + free_energy: -112.4999832 + entropy: 231.6333857 + heat_capacity: 99.0357707 + +- temperature: 860.0000000 + free_energy: -112.9634807 + entropy: 231.8639736 + heat_capacity: 99.0391783 + +- temperature: 862.0000000 + free_energy: -113.4274388 + entropy: 232.0940338 + heat_capacity: 99.0425625 + +- temperature: 864.0000000 + free_energy: -113.8918564 + entropy: 232.3235687 + heat_capacity: 99.0459234 + +- temperature: 866.0000000 + free_energy: -114.3567327 + entropy: 232.5525805 + heat_capacity: 99.0492612 + +- temperature: 868.0000000 + free_energy: -114.8220664 + entropy: 232.7810718 + heat_capacity: 99.0525762 + +- temperature: 870.0000000 + free_energy: -115.2878566 + entropy: 233.0090448 + heat_capacity: 99.0558685 + +- temperature: 872.0000000 + free_energy: -115.7541023 + entropy: 233.2365019 + heat_capacity: 99.0591383 + +- temperature: 874.0000000 + free_energy: -116.2208023 + entropy: 233.4634453 + heat_capacity: 99.0623859 + +- temperature: 876.0000000 + free_energy: -116.6879557 + entropy: 233.6898774 + heat_capacity: 99.0656115 + +- temperature: 878.0000000 + free_energy: -117.1555615 + entropy: 233.9158004 + heat_capacity: 99.0688152 + +- temperature: 880.0000000 + free_energy: -117.6236186 + entropy: 234.1412167 + heat_capacity: 99.0719972 + +- temperature: 882.0000000 + free_energy: -118.0921260 + entropy: 234.3661285 + heat_capacity: 99.0751578 + +- temperature: 884.0000000 + free_energy: -118.5610827 + entropy: 234.5905379 + heat_capacity: 99.0782971 + +- temperature: 886.0000000 + free_energy: -119.0304878 + entropy: 234.8144473 + heat_capacity: 99.0814154 + +- temperature: 888.0000000 + free_energy: -119.5003402 + entropy: 235.0378588 + heat_capacity: 99.0845127 + +- temperature: 890.0000000 + free_energy: -119.9706389 + entropy: 235.2607746 + heat_capacity: 99.0875894 + +- temperature: 892.0000000 + free_energy: -120.4413830 + entropy: 235.4831970 + heat_capacity: 99.0906455 + +- temperature: 894.0000000 + free_energy: -120.9125714 + entropy: 235.7051280 + heat_capacity: 99.0936813 + +- temperature: 896.0000000 + free_energy: -121.3842032 + entropy: 235.9265699 + heat_capacity: 99.0966969 + +- temperature: 898.0000000 + free_energy: -121.8562773 + entropy: 236.1475247 + heat_capacity: 99.0996926 + +- temperature: 900.0000000 + free_energy: -122.3287929 + entropy: 236.3679946 + heat_capacity: 99.1026684 + +- temperature: 902.0000000 + free_energy: -122.8017490 + entropy: 236.5879817 + heat_capacity: 99.1056247 + +- temperature: 904.0000000 + free_energy: -123.2751445 + entropy: 236.8074881 + heat_capacity: 99.1085614 + +- temperature: 906.0000000 + free_energy: -123.7489786 + entropy: 237.0265159 + heat_capacity: 99.1114789 + +- temperature: 908.0000000 + free_energy: -124.2232503 + entropy: 237.2450671 + heat_capacity: 99.1143773 + +- temperature: 910.0000000 + free_energy: -124.6979586 + entropy: 237.4631438 + heat_capacity: 99.1172567 + +- temperature: 912.0000000 + free_energy: -125.1731025 + entropy: 237.6807480 + heat_capacity: 99.1201173 + +- temperature: 914.0000000 + free_energy: -125.6486813 + entropy: 237.8978818 + heat_capacity: 99.1229593 + +- temperature: 916.0000000 + free_energy: -126.1246938 + entropy: 238.1145472 + heat_capacity: 99.1257828 + +- temperature: 918.0000000 + free_energy: -126.6011391 + entropy: 238.3307461 + heat_capacity: 99.1285880 + +- temperature: 920.0000000 + free_energy: -127.0780164 + entropy: 238.5464807 + heat_capacity: 99.1313751 + +- temperature: 922.0000000 + free_energy: -127.5553247 + entropy: 238.7617528 + heat_capacity: 99.1341441 + +- temperature: 924.0000000 + free_energy: -128.0330631 + entropy: 238.9765644 + heat_capacity: 99.1368954 + +- temperature: 926.0000000 + free_energy: -128.5112307 + entropy: 239.1909175 + heat_capacity: 99.1396289 + +- temperature: 928.0000000 + free_energy: -128.9898265 + entropy: 239.4048140 + heat_capacity: 99.1423450 + +- temperature: 930.0000000 + free_energy: -129.4688496 + entropy: 239.6182558 + heat_capacity: 99.1450436 + +- temperature: 932.0000000 + free_energy: -129.9482992 + entropy: 239.8312449 + heat_capacity: 99.1477250 + +- temperature: 934.0000000 + free_energy: -130.4281743 + entropy: 240.0437832 + heat_capacity: 99.1503893 + +- temperature: 936.0000000 + free_energy: -130.9084741 + entropy: 240.2558725 + heat_capacity: 99.1530367 + +- temperature: 938.0000000 + free_energy: -131.3891975 + entropy: 240.4675147 + heat_capacity: 99.1556672 + +- temperature: 940.0000000 + free_energy: -131.8703438 + entropy: 240.6787117 + heat_capacity: 99.1582811 + +- temperature: 942.0000000 + free_energy: -132.3519121 + entropy: 240.8894655 + heat_capacity: 99.1608785 + +- temperature: 944.0000000 + free_energy: -132.8339014 + entropy: 241.0997777 + heat_capacity: 99.1634595 + +- temperature: 946.0000000 + free_energy: -133.3163109 + entropy: 241.3096502 + heat_capacity: 99.1660242 + +- temperature: 948.0000000 + free_energy: -133.7991397 + entropy: 241.5190849 + heat_capacity: 99.1685729 + +- temperature: 950.0000000 + free_energy: -134.2823869 + entropy: 241.7280836 + heat_capacity: 99.1711056 + +- temperature: 952.0000000 + free_energy: -134.7660517 + entropy: 241.9366481 + heat_capacity: 99.1736224 + +- temperature: 954.0000000 + free_energy: -135.2501332 + entropy: 242.1447801 + heat_capacity: 99.1761235 + +- temperature: 956.0000000 + free_energy: -135.7346306 + entropy: 242.3524815 + heat_capacity: 99.1786090 + +- temperature: 958.0000000 + free_energy: -136.2195429 + entropy: 242.5597539 + heat_capacity: 99.1810791 + +- temperature: 960.0000000 + free_energy: -136.7048693 + entropy: 242.7665993 + heat_capacity: 99.1835339 + +- temperature: 962.0000000 + free_energy: -137.1906090 + entropy: 242.9730193 + heat_capacity: 99.1859734 + +- temperature: 964.0000000 + free_energy: -137.6767611 + entropy: 243.1790156 + heat_capacity: 99.1883979 + +- temperature: 966.0000000 + free_energy: -138.1633248 + entropy: 243.3845899 + heat_capacity: 99.1908075 + +- temperature: 968.0000000 + free_energy: -138.6502992 + entropy: 243.5897441 + heat_capacity: 99.1932022 + +- temperature: 970.0000000 + free_energy: -139.1376835 + entropy: 243.7944798 + heat_capacity: 99.1955822 + +- temperature: 972.0000000 + free_energy: -139.6254768 + entropy: 243.9987986 + heat_capacity: 99.1979476 + +- temperature: 974.0000000 + free_energy: -140.1136784 + entropy: 244.2027023 + heat_capacity: 99.2002986 + +- temperature: 976.0000000 + free_energy: -140.6022874 + entropy: 244.4061926 + heat_capacity: 99.2026352 + +- temperature: 978.0000000 + free_energy: -141.0913029 + entropy: 244.6092711 + heat_capacity: 99.2049576 + +- temperature: 980.0000000 + free_energy: -141.5807242 + entropy: 244.8119394 + heat_capacity: 99.2072658 + +- temperature: 982.0000000 + free_energy: -142.0705504 + entropy: 245.0141992 + heat_capacity: 99.2095601 + +- temperature: 984.0000000 + free_energy: -142.5607807 + entropy: 245.2160522 + heat_capacity: 99.2118404 + +- temperature: 986.0000000 + free_energy: -143.0514143 + entropy: 245.4174999 + heat_capacity: 99.2141070 + +- temperature: 988.0000000 + free_energy: -143.5424504 + entropy: 245.6185440 + heat_capacity: 99.2163600 + +- temperature: 990.0000000 + free_energy: -144.0338882 + entropy: 245.8191861 + heat_capacity: 99.2185993 + +- temperature: 992.0000000 + free_energy: -144.5257269 + entropy: 246.0194278 + heat_capacity: 99.2208252 + +- temperature: 994.0000000 + free_energy: -145.0179657 + entropy: 246.2192706 + heat_capacity: 99.2230378 + +- temperature: 996.0000000 + free_energy: -145.5106037 + entropy: 246.4187162 + heat_capacity: 99.2252371 + +- temperature: 998.0000000 + free_energy: -146.0036403 + entropy: 246.6177661 + heat_capacity: 99.2274233 + +- temperature: 1000.0000000 + free_energy: -146.4970745 + entropy: 246.8164218 + heat_capacity: 99.2295965 + +- temperature: 1002.0000000 + free_energy: -146.9909057 + entropy: 247.0146850 + heat_capacity: 99.2317568 + +- temperature: 1004.0000000 + free_energy: -147.4851330 + entropy: 247.2125571 + heat_capacity: 99.2339042 + +- temperature: 1006.0000000 + free_energy: -147.9797557 + entropy: 247.4100397 + heat_capacity: 99.2360389 + +- temperature: 1008.0000000 + free_energy: -148.4747729 + entropy: 247.6071343 + heat_capacity: 99.2381610 + +- temperature: 1010.0000000 + free_energy: -148.9701839 + entropy: 247.8038424 + heat_capacity: 99.2402706 + +- temperature: 1012.0000000 + free_energy: -149.4659880 + entropy: 248.0001656 + heat_capacity: 99.2423677 + +- temperature: 1014.0000000 + free_energy: -149.9621843 + entropy: 248.1961052 + heat_capacity: 99.2444525 + +- temperature: 1016.0000000 + free_energy: -150.4587722 + entropy: 248.3916629 + heat_capacity: 99.2465251 + +- temperature: 1018.0000000 + free_energy: -150.9557507 + entropy: 248.5868401 + heat_capacity: 99.2485856 + +- temperature: 1020.0000000 + free_energy: -151.4531193 + entropy: 248.7816382 + heat_capacity: 99.2506340 + +- temperature: 1022.0000000 + free_energy: -151.9508770 + entropy: 248.9760587 + heat_capacity: 99.2526705 + +- temperature: 1024.0000000 + free_energy: -152.4490233 + entropy: 249.1701032 + heat_capacity: 99.2546951 + +- temperature: 1026.0000000 + free_energy: -152.9475572 + entropy: 249.3637729 + heat_capacity: 99.2567079 + +- temperature: 1028.0000000 + free_energy: -153.4464781 + entropy: 249.5570694 + heat_capacity: 99.2587091 + +- temperature: 1030.0000000 + free_energy: -153.9457852 + entropy: 249.7499940 + heat_capacity: 99.2606987 + +- temperature: 1032.0000000 + free_energy: -154.4454778 + entropy: 249.9425483 + heat_capacity: 99.2626768 + +- temperature: 1034.0000000 + free_energy: -154.9455552 + entropy: 250.1347335 + heat_capacity: 99.2646435 + +- temperature: 1036.0000000 + free_energy: -155.4460165 + entropy: 250.3265512 + heat_capacity: 99.2665989 + +- temperature: 1038.0000000 + free_energy: -155.9468611 + entropy: 250.5180027 + heat_capacity: 99.2685431 + +- temperature: 1040.0000000 + free_energy: -156.4480883 + entropy: 250.7090894 + heat_capacity: 99.2704761 + +- temperature: 1042.0000000 + free_energy: -156.9496973 + entropy: 250.8998127 + heat_capacity: 99.2723980 + +- temperature: 1044.0000000 + free_energy: -157.4516873 + entropy: 251.0901739 + heat_capacity: 99.2743090 + +- temperature: 1046.0000000 + free_energy: -157.9540577 + entropy: 251.2801745 + heat_capacity: 99.2762091 + +- temperature: 1048.0000000 + free_energy: -158.4568078 + entropy: 251.4698157 + heat_capacity: 99.2780984 + +- temperature: 1050.0000000 + free_energy: -158.9599367 + entropy: 251.6590990 + heat_capacity: 99.2799769 + +- temperature: 1052.0000000 + free_energy: -159.4634439 + entropy: 251.8480256 + heat_capacity: 99.2818448 + +- temperature: 1054.0000000 + free_energy: -159.9673286 + entropy: 252.0365969 + heat_capacity: 99.2837021 + +- temperature: 1056.0000000 + free_energy: -160.4715901 + entropy: 252.2248143 + heat_capacity: 99.2855490 + +- temperature: 1058.0000000 + free_energy: -160.9762276 + entropy: 252.4126790 + heat_capacity: 99.2873854 + +- temperature: 1060.0000000 + free_energy: -161.4812406 + entropy: 252.6001924 + heat_capacity: 99.2892115 + +- temperature: 1062.0000000 + free_energy: -161.9866282 + entropy: 252.7873557 + heat_capacity: 99.2910274 + +- temperature: 1064.0000000 + free_energy: -162.4923897 + entropy: 252.9741703 + heat_capacity: 99.2928331 + +- temperature: 1066.0000000 + free_energy: -162.9985246 + entropy: 253.1606375 + heat_capacity: 99.2946286 + +- temperature: 1068.0000000 + free_energy: -163.5050321 + entropy: 253.3467585 + heat_capacity: 99.2964142 + +- temperature: 1070.0000000 + free_energy: -164.0119114 + entropy: 253.5325346 + heat_capacity: 99.2981898 + +- temperature: 1072.0000000 + free_energy: -164.5191620 + entropy: 253.7179671 + heat_capacity: 99.2999555 + +- temperature: 1074.0000000 + free_energy: -165.0267831 + entropy: 253.9030572 + heat_capacity: 99.3017114 + +- temperature: 1076.0000000 + free_energy: -165.5347740 + entropy: 254.0878063 + heat_capacity: 99.3034576 + +- temperature: 1078.0000000 + free_energy: -166.0431341 + entropy: 254.2722155 + heat_capacity: 99.3051941 + +- temperature: 1080.0000000 + free_energy: -166.5518626 + entropy: 254.4562861 + heat_capacity: 99.3069211 + +- temperature: 1082.0000000 + free_energy: -167.0609590 + entropy: 254.6400193 + heat_capacity: 99.3086385 + +- temperature: 1084.0000000 + free_energy: -167.5704225 + entropy: 254.8234164 + heat_capacity: 99.3103464 + +- temperature: 1086.0000000 + free_energy: -168.0802524 + entropy: 255.0064785 + heat_capacity: 99.3120450 + +- temperature: 1088.0000000 + free_energy: -168.5904482 + entropy: 255.1892070 + heat_capacity: 99.3137343 + +- temperature: 1090.0000000 + free_energy: -169.1010090 + entropy: 255.3716030 + heat_capacity: 99.3154143 + +- temperature: 1092.0000000 + free_energy: -169.6119343 + entropy: 255.5536676 + heat_capacity: 99.3170852 + +- temperature: 1094.0000000 + free_energy: -170.1232235 + entropy: 255.7354022 + heat_capacity: 99.3187469 + +- temperature: 1096.0000000 + free_energy: -170.6348757 + entropy: 255.9168079 + heat_capacity: 99.3203996 + +- temperature: 1098.0000000 + free_energy: -171.1468905 + entropy: 256.0978858 + heat_capacity: 99.3220433 + +- temperature: 1100.0000000 + free_energy: -171.6592671 + entropy: 256.2786372 + heat_capacity: 99.3236781 + +- temperature: 1102.0000000 + free_energy: -172.1720048 + entropy: 256.4590632 + heat_capacity: 99.3253041 + +- temperature: 1104.0000000 + free_energy: -172.6851031 + entropy: 256.6391650 + heat_capacity: 99.3269212 + +- temperature: 1106.0000000 + free_energy: -173.1985613 + entropy: 256.8189437 + heat_capacity: 99.3285297 + +- temperature: 1108.0000000 + free_energy: -173.7123787 + entropy: 256.9984006 + heat_capacity: 99.3301295 + +- temperature: 1110.0000000 + free_energy: -174.2265547 + entropy: 257.1775366 + heat_capacity: 99.3317206 + +- temperature: 1112.0000000 + free_energy: -174.7410886 + entropy: 257.3563531 + heat_capacity: 99.3333033 + +- temperature: 1114.0000000 + free_energy: -175.2559799 + entropy: 257.5348511 + heat_capacity: 99.3348775 + +- temperature: 1116.0000000 + free_energy: -175.7712278 + entropy: 257.7130317 + heat_capacity: 99.3364432 + +- temperature: 1118.0000000 + free_energy: -176.2868318 + entropy: 257.8908960 + heat_capacity: 99.3380006 + +- temperature: 1120.0000000 + free_energy: -176.8027912 + entropy: 258.0684453 + heat_capacity: 99.3395497 + +- temperature: 1122.0000000 + free_energy: -177.3191053 + entropy: 258.2456805 + heat_capacity: 99.3410906 + +- temperature: 1124.0000000 + free_energy: -177.8357737 + entropy: 258.4226028 + heat_capacity: 99.3426233 + +- temperature: 1126.0000000 + free_energy: -178.3527955 + entropy: 258.5992133 + heat_capacity: 99.3441478 + +- temperature: 1128.0000000 + free_energy: -178.8701703 + entropy: 258.7755131 + heat_capacity: 99.3456643 + +- temperature: 1130.0000000 + free_energy: -179.3878974 + entropy: 258.9515033 + heat_capacity: 99.3471728 + +- temperature: 1132.0000000 + free_energy: -179.9059761 + entropy: 259.1271849 + heat_capacity: 99.3486734 + +- temperature: 1134.0000000 + free_energy: -180.4244059 + entropy: 259.3025590 + heat_capacity: 99.3501660 + +- temperature: 1136.0000000 + free_energy: -180.9431862 + entropy: 259.4776268 + heat_capacity: 99.3516508 + +- temperature: 1138.0000000 + free_energy: -181.4623162 + entropy: 259.6523891 + heat_capacity: 99.3531278 + +- temperature: 1140.0000000 + free_energy: -181.9817955 + entropy: 259.8268472 + heat_capacity: 99.3545971 + +- temperature: 1142.0000000 + free_energy: -182.5016234 + entropy: 260.0010021 + heat_capacity: 99.3560587 + +- temperature: 1144.0000000 + free_energy: -183.0217993 + entropy: 260.1748548 + heat_capacity: 99.3575127 + +- temperature: 1146.0000000 + free_energy: -183.5423226 + entropy: 260.3484063 + heat_capacity: 99.3589591 + +- temperature: 1148.0000000 + free_energy: -184.0631927 + entropy: 260.5216578 + heat_capacity: 99.3603980 + +- temperature: 1150.0000000 + free_energy: -184.5844091 + entropy: 260.6946102 + heat_capacity: 99.3618294 + +- temperature: 1152.0000000 + free_energy: -185.1059710 + entropy: 260.8672645 + heat_capacity: 99.3632534 + +- temperature: 1154.0000000 + free_energy: -185.6278779 + entropy: 261.0396218 + heat_capacity: 99.3646701 + +- temperature: 1156.0000000 + free_energy: -186.1501293 + entropy: 261.2116831 + heat_capacity: 99.3660794 + +- temperature: 1158.0000000 + free_energy: -186.6727245 + entropy: 261.3834494 + heat_capacity: 99.3674815 + +- temperature: 1160.0000000 + free_energy: -187.1956629 + entropy: 261.5549217 + heat_capacity: 99.3688763 + +- temperature: 1162.0000000 + free_energy: -187.7189440 + entropy: 261.7261010 + heat_capacity: 99.3702640 + +- temperature: 1164.0000000 + free_energy: -188.2425671 + entropy: 261.8969884 + heat_capacity: 99.3716446 + +- temperature: 1166.0000000 + free_energy: -188.7665317 + entropy: 262.0675847 + heat_capacity: 99.3730181 + +- temperature: 1168.0000000 + free_energy: -189.2908372 + entropy: 262.2378910 + heat_capacity: 99.3743846 + +- temperature: 1170.0000000 + free_energy: -189.8154831 + entropy: 262.4079082 + heat_capacity: 99.3757441 + +- temperature: 1172.0000000 + free_energy: -190.3404687 + entropy: 262.5776374 + heat_capacity: 99.3770967 + +- temperature: 1174.0000000 + free_energy: -190.8657934 + entropy: 262.7470795 + heat_capacity: 99.3784424 + +- temperature: 1176.0000000 + free_energy: -191.3914568 + entropy: 262.9162355 + heat_capacity: 99.3797813 + +- temperature: 1178.0000000 + free_energy: -191.9174582 + entropy: 263.0851063 + heat_capacity: 99.3811134 + +- temperature: 1180.0000000 + free_energy: -192.4437970 + entropy: 263.2536929 + heat_capacity: 99.3824387 + +- temperature: 1182.0000000 + free_energy: -192.9704728 + entropy: 263.4219963 + heat_capacity: 99.3837574 + +- temperature: 1184.0000000 + free_energy: -193.4974848 + entropy: 263.5900173 + heat_capacity: 99.3850694 + +- temperature: 1186.0000000 + free_energy: -194.0248327 + entropy: 263.7577569 + heat_capacity: 99.3863748 + +- temperature: 1188.0000000 + free_energy: -194.5525157 + entropy: 263.9252162 + heat_capacity: 99.3876737 + +- temperature: 1190.0000000 + free_energy: -195.0805333 + entropy: 264.0923959 + heat_capacity: 99.3889660 + +- temperature: 1192.0000000 + free_energy: -195.6088851 + entropy: 264.2592970 + heat_capacity: 99.3902519 + +- temperature: 1194.0000000 + free_energy: -196.1375703 + entropy: 264.4259205 + heat_capacity: 99.3915313 + +- temperature: 1196.0000000 + free_energy: -196.6665886 + entropy: 264.5922673 + heat_capacity: 99.3928043 + +- temperature: 1198.0000000 + free_energy: -197.1959392 + entropy: 264.7583382 + heat_capacity: 99.3940710 + +- temperature: 1200.0000000 + free_energy: -197.7256217 + entropy: 264.9241343 + heat_capacity: 99.3953314 + +- temperature: 1202.0000000 + free_energy: -198.2556356 + entropy: 265.0896563 + heat_capacity: 99.3965856 + +- temperature: 1204.0000000 + free_energy: -198.7859802 + entropy: 265.2549052 + heat_capacity: 99.3978335 + +- temperature: 1206.0000000 + free_energy: -199.3166550 + entropy: 265.4198820 + heat_capacity: 99.3990752 + +- temperature: 1208.0000000 + free_energy: -199.8476595 + entropy: 265.5845874 + heat_capacity: 99.4003108 + +- temperature: 1210.0000000 + free_energy: -200.3789932 + entropy: 265.7490224 + heat_capacity: 99.4015403 + +- temperature: 1212.0000000 + free_energy: -200.9106554 + entropy: 265.9131878 + heat_capacity: 99.4027638 + +- temperature: 1214.0000000 + free_energy: -201.4426458 + entropy: 266.0770846 + heat_capacity: 99.4039812 + +- temperature: 1216.0000000 + free_energy: -201.9749636 + entropy: 266.2407136 + heat_capacity: 99.4051927 + +- temperature: 1218.0000000 + free_energy: -202.5076084 + entropy: 266.4040756 + heat_capacity: 99.4063982 + +- temperature: 1220.0000000 + free_energy: -203.0405797 + entropy: 266.5671717 + heat_capacity: 99.4075978 + +- temperature: 1222.0000000 + free_energy: -203.5738769 + entropy: 266.7300025 + heat_capacity: 99.4087915 + +- temperature: 1224.0000000 + free_energy: -204.1074996 + entropy: 266.8925690 + heat_capacity: 99.4099795 + +- temperature: 1226.0000000 + free_energy: -204.6414470 + entropy: 267.0548720 + heat_capacity: 99.4111616 + +- temperature: 1228.0000000 + free_energy: -205.1757189 + entropy: 267.2169124 + heat_capacity: 99.4123380 + +- temperature: 1230.0000000 + free_energy: -205.7103145 + entropy: 267.3786910 + heat_capacity: 99.4135087 + +- temperature: 1232.0000000 + free_energy: -206.2452335 + entropy: 267.5402086 + heat_capacity: 99.4146737 + +- temperature: 1234.0000000 + free_energy: -206.7804752 + entropy: 267.7014661 + heat_capacity: 99.4158331 + +- temperature: 1236.0000000 + free_energy: -207.3160392 + entropy: 267.8624644 + heat_capacity: 99.4169868 + +- temperature: 1238.0000000 + free_energy: -207.8519249 + entropy: 268.0232042 + heat_capacity: 99.4181350 + +- temperature: 1240.0000000 + free_energy: -208.3881318 + entropy: 268.1836864 + heat_capacity: 99.4192777 + +- temperature: 1242.0000000 + free_energy: -208.9246594 + entropy: 268.3439119 + heat_capacity: 99.4204149 + +- temperature: 1244.0000000 + free_energy: -209.4615073 + entropy: 268.5038813 + heat_capacity: 99.4215466 + +- temperature: 1246.0000000 + free_energy: -209.9986748 + entropy: 268.6635956 + heat_capacity: 99.4226729 + +- temperature: 1248.0000000 + free_energy: -210.5361615 + entropy: 268.8230555 + heat_capacity: 99.4237938 + +- temperature: 1250.0000000 + free_energy: -211.0739668 + entropy: 268.9822618 + heat_capacity: 99.4249093 + +- temperature: 1252.0000000 + free_energy: -211.6120904 + entropy: 269.1412155 + heat_capacity: 99.4260196 + +- temperature: 1254.0000000 + free_energy: -212.1505315 + entropy: 269.2999171 + heat_capacity: 99.4271245 + +- temperature: 1256.0000000 + free_energy: -212.6892899 + entropy: 269.4583676 + heat_capacity: 99.4282242 + +- temperature: 1258.0000000 + free_energy: -213.2283648 + entropy: 269.6165678 + heat_capacity: 99.4293186 + +- temperature: 1260.0000000 + free_energy: -213.7677560 + entropy: 269.7745183 + heat_capacity: 99.4304079 + +- temperature: 1262.0000000 + free_energy: -214.3074628 + entropy: 269.9322201 + heat_capacity: 99.4314920 + +- temperature: 1264.0000000 + free_energy: -214.8474847 + entropy: 270.0896739 + heat_capacity: 99.4325710 + +- temperature: 1266.0000000 + free_energy: -215.3878213 + entropy: 270.2468804 + heat_capacity: 99.4336449 + +- temperature: 1268.0000000 + free_energy: -215.9284720 + entropy: 270.4038405 + heat_capacity: 99.4347138 + +- temperature: 1270.0000000 + free_energy: -216.4694365 + entropy: 270.5605548 + heat_capacity: 99.4357776 + +- temperature: 1272.0000000 + free_energy: -217.0107141 + entropy: 270.7170243 + heat_capacity: 99.4368364 + +- temperature: 1274.0000000 + free_energy: -217.5523044 + entropy: 270.8732496 + heat_capacity: 99.4378903 + +- temperature: 1276.0000000 + free_energy: -218.0942069 + entropy: 271.0292314 + heat_capacity: 99.4389392 + +- temperature: 1278.0000000 + free_energy: -218.6364212 + entropy: 271.1849706 + heat_capacity: 99.4399832 + +- temperature: 1280.0000000 + free_energy: -219.1789467 + entropy: 271.3404679 + heat_capacity: 99.4410223 + +- temperature: 1282.0000000 + free_energy: -219.7217829 + entropy: 271.4957241 + heat_capacity: 99.4420567 + +- temperature: 1284.0000000 + free_energy: -220.2649294 + entropy: 271.6507398 + heat_capacity: 99.4430861 + +- temperature: 1286.0000000 + free_energy: -220.8083857 + entropy: 271.8055159 + heat_capacity: 99.4441109 + +- temperature: 1288.0000000 + free_energy: -221.3521513 + entropy: 271.9600530 + heat_capacity: 99.4451308 + +- temperature: 1290.0000000 + free_energy: -221.8962257 + entropy: 272.1143519 + heat_capacity: 99.4461460 + +- temperature: 1292.0000000 + free_energy: -222.4406085 + entropy: 272.2684134 + heat_capacity: 99.4471566 + +- temperature: 1294.0000000 + free_energy: -222.9852992 + entropy: 272.4222381 + heat_capacity: 99.4481625 + +- temperature: 1296.0000000 + free_energy: -223.5302973 + entropy: 272.5758268 + heat_capacity: 99.4491637 + +- temperature: 1298.0000000 + free_energy: -224.0756024 + entropy: 272.7291802 + heat_capacity: 99.4501603 + +- temperature: 1300.0000000 + free_energy: -224.6212139 + entropy: 272.8822990 + heat_capacity: 99.4511524 + +- temperature: 1302.0000000 + free_energy: -225.1671314 + entropy: 273.0351840 + heat_capacity: 99.4521399 + +- temperature: 1304.0000000 + free_energy: -225.7133545 + entropy: 273.1878358 + heat_capacity: 99.4531228 + +- temperature: 1306.0000000 + free_energy: -226.2598826 + entropy: 273.3402551 + heat_capacity: 99.4541013 + +- temperature: 1308.0000000 + free_energy: -226.8067154 + entropy: 273.4924428 + heat_capacity: 99.4550753 + +- temperature: 1310.0000000 + free_energy: -227.3538522 + entropy: 273.6443993 + heat_capacity: 99.4560449 + +- temperature: 1312.0000000 + free_energy: -227.9012928 + entropy: 273.7961256 + heat_capacity: 99.4570100 + +- temperature: 1314.0000000 + free_energy: -228.4490366 + entropy: 273.9476222 + heat_capacity: 99.4579708 + +- temperature: 1316.0000000 + free_energy: -228.9970831 + entropy: 274.0988898 + heat_capacity: 99.4589272 + +- temperature: 1318.0000000 + free_energy: -229.5454320 + entropy: 274.2499292 + heat_capacity: 99.4598793 + +- temperature: 1320.0000000 + free_energy: -230.0940827 + entropy: 274.4007409 + heat_capacity: 99.4608270 + +- temperature: 1322.0000000 + free_energy: -230.6430348 + entropy: 274.5513258 + heat_capacity: 99.4617705 + +- temperature: 1324.0000000 + free_energy: -231.1922879 + entropy: 274.7016845 + heat_capacity: 99.4627097 + +- temperature: 1326.0000000 + free_energy: -231.7418414 + entropy: 274.8518176 + heat_capacity: 99.4636447 + +- temperature: 1328.0000000 + free_energy: -232.2916950 + entropy: 275.0017259 + heat_capacity: 99.4645754 + +- temperature: 1330.0000000 + free_energy: -232.8418481 + entropy: 275.1514099 + heat_capacity: 99.4655020 + +- temperature: 1332.0000000 + free_energy: -233.3923005 + entropy: 275.3008705 + heat_capacity: 99.4664245 + +- temperature: 1334.0000000 + free_energy: -233.9430515 + entropy: 275.4501081 + heat_capacity: 99.4673428 + +- temperature: 1336.0000000 + free_energy: -234.4941007 + entropy: 275.5991236 + heat_capacity: 99.4682569 + +- temperature: 1338.0000000 + free_energy: -235.0454478 + entropy: 275.7479175 + heat_capacity: 99.4691671 + +- temperature: 1340.0000000 + free_energy: -235.5970923 + entropy: 275.8964905 + heat_capacity: 99.4700731 + +- temperature: 1342.0000000 + free_energy: -236.1490336 + entropy: 276.0448433 + heat_capacity: 99.4709751 + +- temperature: 1344.0000000 + free_energy: -236.7012715 + entropy: 276.1929765 + heat_capacity: 99.4718731 + +- temperature: 1346.0000000 + free_energy: -237.2538054 + entropy: 276.3408908 + heat_capacity: 99.4727671 + +- temperature: 1348.0000000 + free_energy: -237.8066349 + entropy: 276.4885867 + heat_capacity: 99.4736572 + +- temperature: 1350.0000000 + free_energy: -238.3597596 + entropy: 276.6360650 + heat_capacity: 99.4745433 + +- temperature: 1352.0000000 + free_energy: -238.9131790 + entropy: 276.7833263 + heat_capacity: 99.4754255 + +- temperature: 1354.0000000 + free_energy: -239.4668928 + entropy: 276.9303712 + heat_capacity: 99.4763038 + +- temperature: 1356.0000000 + free_energy: -240.0209004 + entropy: 277.0772004 + heat_capacity: 99.4771782 + +- temperature: 1358.0000000 + free_energy: -240.5752014 + entropy: 277.2238145 + heat_capacity: 99.4780488 + +- temperature: 1360.0000000 + free_energy: -241.1297955 + entropy: 277.3702140 + heat_capacity: 99.4789156 + +- temperature: 1362.0000000 + free_energy: -241.6846821 + entropy: 277.5163997 + heat_capacity: 99.4797785 + +- temperature: 1364.0000000 + free_energy: -242.2398609 + entropy: 277.6623722 + heat_capacity: 99.4806377 + +- temperature: 1366.0000000 + free_energy: -242.7953315 + entropy: 277.8081320 + heat_capacity: 99.4814931 + +- temperature: 1368.0000000 + free_energy: -243.3510933 + entropy: 277.9536798 + heat_capacity: 99.4823448 + +- temperature: 1370.0000000 + free_energy: -243.9071461 + entropy: 278.0990162 + heat_capacity: 99.4831928 + +- temperature: 1372.0000000 + free_energy: -244.4634893 + entropy: 278.2441419 + heat_capacity: 99.4840370 + +- temperature: 1374.0000000 + free_energy: -245.0201225 + entropy: 278.3890574 + heat_capacity: 99.4848776 + +- temperature: 1376.0000000 + free_energy: -245.5770453 + entropy: 278.5337633 + heat_capacity: 99.4857146 + +- temperature: 1378.0000000 + free_energy: -246.1342574 + entropy: 278.6782602 + heat_capacity: 99.4865479 + +- temperature: 1380.0000000 + free_energy: -246.6917582 + entropy: 278.8225488 + heat_capacity: 99.4873776 + +- temperature: 1382.0000000 + free_energy: -247.2495475 + entropy: 278.9666296 + heat_capacity: 99.4882037 + +- temperature: 1384.0000000 + free_energy: -247.8076246 + entropy: 279.1105033 + heat_capacity: 99.4890263 + +- temperature: 1386.0000000 + free_energy: -248.3659893 + entropy: 279.2541704 + heat_capacity: 99.4898453 + +- temperature: 1388.0000000 + free_energy: -248.9246412 + entropy: 279.3976315 + heat_capacity: 99.4906607 + +- temperature: 1390.0000000 + free_energy: -249.4835797 + entropy: 279.5408872 + heat_capacity: 99.4914727 + +- temperature: 1392.0000000 + free_energy: -250.0428046 + entropy: 279.6839381 + heat_capacity: 99.4922812 + +- temperature: 1394.0000000 + free_energy: -250.6023153 + entropy: 279.8267847 + heat_capacity: 99.4930862 + +- temperature: 1396.0000000 + free_energy: -251.1621116 + entropy: 279.9694277 + heat_capacity: 99.4938878 + +- temperature: 1398.0000000 + free_energy: -251.7221929 + entropy: 280.1118677 + heat_capacity: 99.4946859 + +- temperature: 1400.0000000 + free_energy: -252.2825589 + entropy: 280.2541051 + heat_capacity: 99.4954806 + +- temperature: 1402.0000000 + free_energy: -252.8432092 + entropy: 280.3961407 + heat_capacity: 99.4962720 + +- temperature: 1404.0000000 + free_energy: -253.4041433 + entropy: 280.5379749 + heat_capacity: 99.4970600 + +- temperature: 1406.0000000 + free_energy: -253.9653610 + entropy: 280.6796083 + heat_capacity: 99.4978446 + +- temperature: 1408.0000000 + free_energy: -254.5268616 + entropy: 280.8210415 + heat_capacity: 99.4986259 + +- temperature: 1410.0000000 + free_energy: -255.0886450 + entropy: 280.9622750 + heat_capacity: 99.4994039 + +- temperature: 1412.0000000 + free_energy: -255.6507106 + entropy: 281.1033095 + heat_capacity: 99.5001785 + +- temperature: 1414.0000000 + free_energy: -256.2130581 + entropy: 281.2441454 + heat_capacity: 99.5009500 + +- temperature: 1416.0000000 + free_energy: -256.7756871 + entropy: 281.3847833 + heat_capacity: 99.5017181 + +- temperature: 1418.0000000 + free_energy: -257.3385971 + entropy: 281.5252239 + heat_capacity: 99.5024830 + +- temperature: 1420.0000000 + free_energy: -257.9017878 + entropy: 281.6654675 + heat_capacity: 99.5032447 + +- temperature: 1422.0000000 + free_energy: -258.4652588 + entropy: 281.8055149 + heat_capacity: 99.5040032 + +- temperature: 1424.0000000 + free_energy: -259.0290098 + entropy: 281.9453665 + heat_capacity: 99.5047585 + +- temperature: 1426.0000000 + free_energy: -259.5930402 + entropy: 282.0850228 + heat_capacity: 99.5055107 + +- temperature: 1428.0000000 + free_energy: -260.1573497 + entropy: 282.2244845 + heat_capacity: 99.5062597 + +- temperature: 1430.0000000 + free_energy: -260.7219380 + entropy: 282.3637520 + heat_capacity: 99.5070055 + +- temperature: 1432.0000000 + free_energy: -261.2868046 + entropy: 282.5028259 + heat_capacity: 99.5077483 + +- temperature: 1434.0000000 + free_energy: -261.8519492 + entropy: 282.6417068 + heat_capacity: 99.5084879 + +- temperature: 1436.0000000 + free_energy: -262.4173713 + entropy: 282.7803951 + heat_capacity: 99.5092245 + +- temperature: 1438.0000000 + free_energy: -262.9830706 + entropy: 282.9188915 + heat_capacity: 99.5099580 + +- temperature: 1440.0000000 + free_energy: -263.5490467 + entropy: 283.0571963 + heat_capacity: 99.5106885 + +- temperature: 1442.0000000 + free_energy: -264.1152993 + entropy: 283.1953102 + heat_capacity: 99.5114159 + +- temperature: 1444.0000000 + free_energy: -264.6818279 + entropy: 283.3332337 + heat_capacity: 99.5121403 + +- temperature: 1446.0000000 + free_energy: -265.2486321 + entropy: 283.4709673 + heat_capacity: 99.5128618 + +- temperature: 1448.0000000 + free_energy: -265.8157116 + entropy: 283.6085115 + heat_capacity: 99.5135802 + +- temperature: 1450.0000000 + free_energy: -266.3830660 + entropy: 283.7458668 + heat_capacity: 99.5142957 + +- temperature: 1452.0000000 + free_energy: -266.9506949 + entropy: 283.8830339 + heat_capacity: 99.5150082 + +- temperature: 1454.0000000 + free_energy: -267.5185980 + entropy: 284.0200130 + heat_capacity: 99.5157178 + +- temperature: 1456.0000000 + free_energy: -268.0867749 + entropy: 284.1568049 + heat_capacity: 99.5164245 + +- temperature: 1458.0000000 + free_energy: -268.6552251 + entropy: 284.2934100 + heat_capacity: 99.5171283 + +- temperature: 1460.0000000 + free_energy: -269.2239484 + entropy: 284.4298288 + heat_capacity: 99.5178293 + +- temperature: 1462.0000000 + free_energy: -269.7929443 + entropy: 284.5660617 + heat_capacity: 99.5185273 + +- temperature: 1464.0000000 + free_energy: -270.3622125 + entropy: 284.7021094 + heat_capacity: 99.5192225 + +- temperature: 1466.0000000 + free_energy: -270.9317526 + entropy: 284.8379723 + heat_capacity: 99.5199149 + +- temperature: 1468.0000000 + free_energy: -271.5015643 + entropy: 284.9736510 + heat_capacity: 99.5206044 + +- temperature: 1470.0000000 + free_energy: -272.0716471 + entropy: 285.1091458 + heat_capacity: 99.5212911 + +- temperature: 1472.0000000 + free_energy: -272.6420007 + entropy: 285.2444574 + heat_capacity: 99.5219751 + +- temperature: 1474.0000000 + free_energy: -273.2126248 + entropy: 285.3795861 + heat_capacity: 99.5226563 + +- temperature: 1476.0000000 + free_energy: -273.7835190 + entropy: 285.5145326 + heat_capacity: 99.5233347 + +- temperature: 1478.0000000 + free_energy: -274.3546828 + entropy: 285.6492972 + heat_capacity: 99.5240103 + +- temperature: 1480.0000000 + free_energy: -274.9261160 + entropy: 285.7838806 + heat_capacity: 99.5246833 + +- temperature: 1482.0000000 + free_energy: -275.4978182 + entropy: 285.9182830 + heat_capacity: 99.5253535 + +- temperature: 1484.0000000 + free_energy: -276.0697890 + entropy: 286.0525051 + heat_capacity: 99.5260210 + +- temperature: 1486.0000000 + free_energy: -276.6420281 + entropy: 286.1865474 + heat_capacity: 99.5266859 + +- temperature: 1488.0000000 + free_energy: -277.2145351 + entropy: 286.3204102 + heat_capacity: 99.5273480 + +- temperature: 1490.0000000 + free_energy: -277.7873096 + entropy: 286.4540942 + heat_capacity: 99.5280075 + +- temperature: 1492.0000000 + free_energy: -278.3603514 + entropy: 286.5875997 + heat_capacity: 99.5286644 + +- temperature: 1494.0000000 + free_energy: -278.9336599 + entropy: 286.7209272 + heat_capacity: 99.5293186 + +- temperature: 1496.0000000 + free_energy: -279.5072350 + entropy: 286.8540773 + heat_capacity: 99.5299703 + +- temperature: 1498.0000000 + free_energy: -280.0810761 + entropy: 286.9870503 + heat_capacity: 99.5306193 + +- temperature: 1500.0000000 + free_energy: -280.6551830 + entropy: 287.1198468 + heat_capacity: 99.5312657 + +- temperature: 1502.0000000 + free_energy: -281.2295554 + entropy: 287.2524672 + heat_capacity: 99.5319096 + +- temperature: 1504.0000000 + free_energy: -281.8041928 + entropy: 287.3849119 + heat_capacity: 99.5325509 + +- temperature: 1506.0000000 + free_energy: -282.3790949 + entropy: 287.5171815 + heat_capacity: 99.5331896 + +- temperature: 1508.0000000 + free_energy: -282.9542614 + entropy: 287.6492765 + heat_capacity: 99.5338258 + +- temperature: 1510.0000000 + free_energy: -283.5296919 + entropy: 287.7811972 + heat_capacity: 99.5344595 + +- temperature: 1512.0000000 + free_energy: -284.1053861 + entropy: 287.9129441 + heat_capacity: 99.5350907 + +- temperature: 1514.0000000 + free_energy: -284.6813436 + entropy: 288.0445177 + heat_capacity: 99.5357194 + +- temperature: 1516.0000000 + free_energy: -285.2575640 + entropy: 288.1759184 + heat_capacity: 99.5363456 + +- temperature: 1518.0000000 + free_energy: -285.8340471 + entropy: 288.3071467 + heat_capacity: 99.5369694 + +- temperature: 1520.0000000 + free_energy: -286.4107925 + entropy: 288.4382030 + heat_capacity: 99.5375907 + +- temperature: 1522.0000000 + free_energy: -286.9877998 + entropy: 288.5690879 + heat_capacity: 99.5382095 + +- temperature: 1524.0000000 + free_energy: -287.5650687 + entropy: 288.6998016 + heat_capacity: 99.5388259 + +- temperature: 1526.0000000 + free_energy: -288.1425989 + entropy: 288.8303448 + heat_capacity: 99.5394400 + +- temperature: 1528.0000000 + free_energy: -288.7203900 + entropy: 288.9607177 + heat_capacity: 99.5400516 + +- temperature: 1530.0000000 + free_energy: -289.2984417 + entropy: 289.0909210 + heat_capacity: 99.5406608 + +- temperature: 1532.0000000 + free_energy: -289.8767536 + entropy: 289.2209549 + heat_capacity: 99.5412676 + +- temperature: 1534.0000000 + free_energy: -290.4553254 + entropy: 289.3508200 + heat_capacity: 99.5418721 + +- temperature: 1536.0000000 + free_energy: -291.0341567 + entropy: 289.4805166 + heat_capacity: 99.5424742 + +- temperature: 1538.0000000 + free_energy: -291.6132473 + entropy: 289.6100453 + heat_capacity: 99.5430740 + +- temperature: 1540.0000000 + free_energy: -292.1925968 + entropy: 289.7394064 + heat_capacity: 99.5436714 + +- temperature: 1542.0000000 + free_energy: -292.7722048 + entropy: 289.8686005 + heat_capacity: 99.5442666 + +- temperature: 1544.0000000 + free_energy: -293.3520711 + entropy: 289.9976278 + heat_capacity: 99.5448594 + +- temperature: 1546.0000000 + free_energy: -293.9321952 + entropy: 290.1264888 + heat_capacity: 99.5454499 + +- temperature: 1548.0000000 + free_energy: -294.5125769 + entropy: 290.2551841 + heat_capacity: 99.5460382 + +- temperature: 1550.0000000 + free_energy: -295.0932159 + entropy: 290.3837139 + heat_capacity: 99.5466241 + +- temperature: 1552.0000000 + free_energy: -295.6741117 + entropy: 290.5120787 + heat_capacity: 99.5472078 + +- temperature: 1554.0000000 + free_energy: -296.2552641 + entropy: 290.6402790 + heat_capacity: 99.5477893 + +- temperature: 1556.0000000 + free_energy: -296.8366727 + entropy: 290.7683151 + heat_capacity: 99.5483686 + +- temperature: 1558.0000000 + free_energy: -297.4183372 + entropy: 290.8961875 + heat_capacity: 99.5489456 + +- temperature: 1560.0000000 + free_energy: -298.0002573 + entropy: 291.0238966 + heat_capacity: 99.5495204 + +- temperature: 1562.0000000 + free_energy: -298.5824327 + entropy: 291.1514429 + heat_capacity: 99.5500930 + +- temperature: 1564.0000000 + free_energy: -299.1648630 + entropy: 291.2788266 + heat_capacity: 99.5506634 + +- temperature: 1566.0000000 + free_energy: -299.7475479 + entropy: 291.4060483 + heat_capacity: 99.5512316 + +- temperature: 1568.0000000 + free_energy: -300.3304871 + entropy: 291.5331083 + heat_capacity: 99.5517977 + +- temperature: 1570.0000000 + free_energy: -300.9136802 + entropy: 291.6600071 + heat_capacity: 99.5523616 + +- temperature: 1572.0000000 + free_energy: -301.4971270 + entropy: 291.7867450 + heat_capacity: 99.5529233 + +- temperature: 1574.0000000 + free_energy: -302.0808271 + entropy: 291.9133225 + heat_capacity: 99.5534830 + +- temperature: 1576.0000000 + free_energy: -302.6647802 + entropy: 292.0397400 + heat_capacity: 99.5540405 + +- temperature: 1578.0000000 + free_energy: -303.2489860 + entropy: 292.1659979 + heat_capacity: 99.5545959 + +- temperature: 1580.0000000 + free_energy: -303.8334441 + entropy: 292.2920965 + heat_capacity: 99.5551491 + +- temperature: 1582.0000000 + free_energy: -304.4181542 + entropy: 292.4180364 + heat_capacity: 99.5557003 + +- temperature: 1584.0000000 + free_energy: -305.0031161 + entropy: 292.5438178 + heat_capacity: 99.5562494 + +- temperature: 1586.0000000 + free_energy: -305.5883294 + entropy: 292.6694412 + heat_capacity: 99.5567965 + +- temperature: 1588.0000000 + free_energy: -306.1737938 + entropy: 292.7949069 + heat_capacity: 99.5573415 + +- temperature: 1590.0000000 + free_energy: -306.7595089 + entropy: 292.9202155 + heat_capacity: 99.5578844 + +- temperature: 1592.0000000 + free_energy: -307.3454745 + entropy: 293.0453672 + heat_capacity: 99.5584253 + +- temperature: 1594.0000000 + free_energy: -307.9316903 + entropy: 293.1703624 + heat_capacity: 99.5589641 + +- temperature: 1596.0000000 + free_energy: -308.5181559 + entropy: 293.2952016 + heat_capacity: 99.5595010 + +- temperature: 1598.0000000 + free_energy: -309.1048710 + entropy: 293.4198851 + heat_capacity: 99.5600358 + +- temperature: 1600.0000000 + free_energy: -309.6918353 + entropy: 293.5444133 + heat_capacity: 99.5605686 + +- temperature: 1602.0000000 + free_energy: -310.2790485 + entropy: 293.6687866 + heat_capacity: 99.5610995 + +- temperature: 1604.0000000 + free_energy: -310.8665104 + entropy: 293.7930054 + heat_capacity: 99.5616283 + +- temperature: 1606.0000000 + free_energy: -311.4542205 + entropy: 293.9170701 + heat_capacity: 99.5621552 + +- temperature: 1608.0000000 + free_energy: -312.0421785 + entropy: 294.0409811 + heat_capacity: 99.5626802 + +- temperature: 1610.0000000 + free_energy: -312.6303843 + entropy: 294.1647386 + heat_capacity: 99.5632031 + +- temperature: 1612.0000000 + free_energy: -313.2188374 + entropy: 294.2883432 + heat_capacity: 99.5637242 + +- temperature: 1614.0000000 + free_energy: -313.8075376 + entropy: 294.4117951 + heat_capacity: 99.5642433 + +- temperature: 1616.0000000 + free_energy: -314.3964845 + entropy: 294.5350948 + heat_capacity: 99.5647605 + +- temperature: 1618.0000000 + free_energy: -314.9856778 + entropy: 294.6582427 + heat_capacity: 99.5652757 + +- temperature: 1620.0000000 + free_energy: -315.5751173 + entropy: 294.7812390 + heat_capacity: 99.5657891 + +- temperature: 1622.0000000 + free_energy: -316.1648027 + entropy: 294.9040843 + heat_capacity: 99.5663006 + +- temperature: 1624.0000000 + free_energy: -316.7547336 + entropy: 295.0267787 + heat_capacity: 99.5668102 + +- temperature: 1626.0000000 + free_energy: -317.3449097 + entropy: 295.1493228 + heat_capacity: 99.5673179 + +- temperature: 1628.0000000 + free_energy: -317.9353308 + entropy: 295.2717169 + heat_capacity: 99.5678237 + +- temperature: 1630.0000000 + free_energy: -318.5259965 + entropy: 295.3939613 + heat_capacity: 99.5683277 + +- temperature: 1632.0000000 + free_energy: -319.1169065 + entropy: 295.5160565 + heat_capacity: 99.5688299 + +- temperature: 1634.0000000 + free_energy: -319.7080606 + entropy: 295.6380027 + heat_capacity: 99.5693302 + +- temperature: 1636.0000000 + free_energy: -320.2994584 + entropy: 295.7598004 + heat_capacity: 99.5698287 + +- temperature: 1638.0000000 + free_energy: -320.8910997 + entropy: 295.8814498 + heat_capacity: 99.5703253 + +- temperature: 1640.0000000 + free_energy: -321.4829841 + entropy: 296.0029515 + heat_capacity: 99.5708202 + +- temperature: 1642.0000000 + free_energy: -322.0751114 + entropy: 296.1243056 + heat_capacity: 99.5713132 + +- temperature: 1644.0000000 + free_energy: -322.6674812 + entropy: 296.2455126 + heat_capacity: 99.5718045 + +- temperature: 1646.0000000 + free_energy: -323.2600934 + entropy: 296.3665729 + heat_capacity: 99.5722939 + +- temperature: 1648.0000000 + free_energy: -323.8529474 + entropy: 296.4874867 + heat_capacity: 99.5727816 + +- temperature: 1650.0000000 + free_energy: -324.4460432 + entropy: 296.6082545 + heat_capacity: 99.5732675 + +- temperature: 1652.0000000 + free_energy: -325.0393804 + entropy: 296.7288766 + heat_capacity: 99.5737517 + +- temperature: 1654.0000000 + free_energy: -325.6329586 + entropy: 296.8493533 + heat_capacity: 99.5742341 + +- temperature: 1656.0000000 + free_energy: -326.2267777 + entropy: 296.9696850 + heat_capacity: 99.5747147 + +- temperature: 1658.0000000 + free_energy: -326.8208373 + entropy: 297.0898721 + heat_capacity: 99.5751937 + +- temperature: 1660.0000000 + free_energy: -327.4151371 + entropy: 297.2099148 + heat_capacity: 99.5756709 + +- temperature: 1662.0000000 + free_energy: -328.0096768 + entropy: 297.3298136 + heat_capacity: 99.5761463 + +- temperature: 1664.0000000 + free_energy: -328.6044562 + entropy: 297.4495687 + heat_capacity: 99.5766201 + +- temperature: 1666.0000000 + free_energy: -329.1994750 + entropy: 297.5691805 + heat_capacity: 99.5770922 + +- temperature: 1668.0000000 + free_energy: -329.7947329 + entropy: 297.6886495 + heat_capacity: 99.5775626 + +- temperature: 1670.0000000 + free_energy: -330.3902295 + entropy: 297.8079758 + heat_capacity: 99.5780313 + +- temperature: 1672.0000000 + free_energy: -330.9859647 + entropy: 297.9271598 + heat_capacity: 99.5784983 + +- temperature: 1674.0000000 + free_energy: -331.5819380 + entropy: 298.0462020 + heat_capacity: 99.5789636 + +- temperature: 1676.0000000 + free_energy: -332.1781494 + entropy: 298.1651025 + heat_capacity: 99.5794273 + +- temperature: 1678.0000000 + free_energy: -332.7745984 + entropy: 298.2838618 + heat_capacity: 99.5798893 + +- temperature: 1680.0000000 + free_energy: -333.3712847 + entropy: 298.4024802 + heat_capacity: 99.5803497 + +- temperature: 1682.0000000 + free_energy: -333.9682082 + entropy: 298.5209580 + heat_capacity: 99.5808085 + +- temperature: 1684.0000000 + free_energy: -334.5653685 + entropy: 298.6392955 + heat_capacity: 99.5812656 + +- temperature: 1686.0000000 + free_energy: -335.1627653 + entropy: 298.7574932 + heat_capacity: 99.5817211 + +- temperature: 1688.0000000 + free_energy: -335.7603983 + entropy: 298.8755512 + heat_capacity: 99.5821750 + +- temperature: 1690.0000000 + free_energy: -336.3582674 + entropy: 298.9934700 + heat_capacity: 99.5826272 + +- temperature: 1692.0000000 + free_energy: -336.9563721 + entropy: 299.1112498 + heat_capacity: 99.5830779 + +- temperature: 1694.0000000 + free_energy: -337.5547123 + entropy: 299.2288911 + heat_capacity: 99.5835270 + +- temperature: 1696.0000000 + free_energy: -338.1532876 + entropy: 299.3463941 + heat_capacity: 99.5839745 + +- temperature: 1698.0000000 + free_energy: -338.7520978 + entropy: 299.4637591 + heat_capacity: 99.5844204 + +- temperature: 1700.0000000 + free_energy: -339.3511426 + entropy: 299.5809864 + heat_capacity: 99.5848648 + +- temperature: 1702.0000000 + free_energy: -339.9504216 + entropy: 299.6980765 + heat_capacity: 99.5853075 + +- temperature: 1704.0000000 + free_energy: -340.5499348 + entropy: 299.8150296 + heat_capacity: 99.5857488 + +- temperature: 1706.0000000 + free_energy: -341.1496817 + entropy: 299.9318460 + heat_capacity: 99.5861885 + +- temperature: 1708.0000000 + free_energy: -341.7496621 + entropy: 300.0485260 + heat_capacity: 99.5866266 + +- temperature: 1710.0000000 + free_energy: -342.3498757 + entropy: 300.1650700 + heat_capacity: 99.5870632 + +- temperature: 1712.0000000 + free_energy: -342.9503223 + entropy: 300.2814783 + heat_capacity: 99.5874983 + +- temperature: 1714.0000000 + free_energy: -343.5510015 + entropy: 300.3977512 + heat_capacity: 99.5879319 + +- temperature: 1716.0000000 + free_energy: -344.1519132 + entropy: 300.5138890 + heat_capacity: 99.5883639 + +- temperature: 1718.0000000 + free_energy: -344.7530570 + entropy: 300.6298920 + heat_capacity: 99.5887945 + +- temperature: 1720.0000000 + free_energy: -345.3544326 + entropy: 300.7457606 + heat_capacity: 99.5892235 + +- temperature: 1722.0000000 + free_energy: -345.9560399 + entropy: 300.8614950 + heat_capacity: 99.5896511 + +- temperature: 1724.0000000 + free_energy: -346.5578785 + entropy: 300.9770955 + heat_capacity: 99.5900771 + +- temperature: 1726.0000000 + free_energy: -347.1599482 + entropy: 301.0925625 + heat_capacity: 99.5905017 + +- temperature: 1728.0000000 + free_energy: -347.7622487 + entropy: 301.2078963 + heat_capacity: 99.5909249 + +- temperature: 1730.0000000 + free_energy: -348.3647797 + entropy: 301.3230972 + heat_capacity: 99.5913465 + +- temperature: 1732.0000000 + free_energy: -348.9675410 + entropy: 301.4381654 + heat_capacity: 99.5917667 + +- temperature: 1734.0000000 + free_energy: -349.5705323 + entropy: 301.5531014 + heat_capacity: 99.5921855 + +- temperature: 1736.0000000 + free_energy: -350.1737533 + entropy: 301.6679053 + heat_capacity: 99.5926028 + +- temperature: 1738.0000000 + free_energy: -350.7772038 + entropy: 301.7825775 + heat_capacity: 99.5930187 + +- temperature: 1740.0000000 + free_energy: -351.3808835 + entropy: 301.8971183 + heat_capacity: 99.5934331 + +- temperature: 1742.0000000 + free_energy: -351.9847922 + entropy: 302.0115280 + heat_capacity: 99.5938462 + +- temperature: 1744.0000000 + free_energy: -352.5889296 + entropy: 302.1258069 + heat_capacity: 99.5942578 + +- temperature: 1746.0000000 + free_energy: -353.1932953 + entropy: 302.2399553 + heat_capacity: 99.5946679 + +- temperature: 1748.0000000 + free_energy: -353.7978893 + entropy: 302.3539735 + heat_capacity: 99.5950767 + +- temperature: 1750.0000000 + free_energy: -354.4027112 + entropy: 302.4678618 + heat_capacity: 99.5954841 + +- temperature: 1752.0000000 + free_energy: -355.0077607 + entropy: 302.5816204 + heat_capacity: 99.5958901 + +- temperature: 1754.0000000 + free_energy: -355.6130375 + entropy: 302.6952497 + heat_capacity: 99.5962947 + +- temperature: 1756.0000000 + free_energy: -356.2185416 + entropy: 302.8087500 + heat_capacity: 99.5966980 + +- temperature: 1758.0000000 + free_energy: -356.8242725 + entropy: 302.9221216 + heat_capacity: 99.5970998 + +- temperature: 1760.0000000 + free_energy: -357.4302300 + entropy: 303.0353647 + heat_capacity: 99.5975003 + +- temperature: 1762.0000000 + free_energy: -358.0364138 + entropy: 303.1484796 + heat_capacity: 99.5978995 + +- temperature: 1764.0000000 + free_energy: -358.6428238 + entropy: 303.2614667 + heat_capacity: 99.5982972 + +- temperature: 1766.0000000 + free_energy: -359.2494596 + entropy: 303.3743262 + heat_capacity: 99.5986937 + +- temperature: 1768.0000000 + free_energy: -359.8563210 + entropy: 303.4870584 + heat_capacity: 99.5990888 + +- temperature: 1770.0000000 + free_energy: -360.4634078 + entropy: 303.5996636 + heat_capacity: 99.5994825 + +- temperature: 1772.0000000 + free_energy: -361.0707196 + entropy: 303.7121421 + heat_capacity: 99.5998749 + +- temperature: 1774.0000000 + free_energy: -361.6782562 + entropy: 303.8244941 + heat_capacity: 99.6002660 + +- temperature: 1776.0000000 + free_energy: -362.2860175 + entropy: 303.9367200 + heat_capacity: 99.6006558 + +- temperature: 1778.0000000 + free_energy: -362.8940030 + entropy: 304.0488200 + heat_capacity: 99.6010443 + +- temperature: 1780.0000000 + free_energy: -363.5022127 + entropy: 304.1607945 + heat_capacity: 99.6014315 + +- temperature: 1782.0000000 + free_energy: -364.1106461 + entropy: 304.2726436 + heat_capacity: 99.6018173 + +- temperature: 1784.0000000 + free_energy: -364.7193032 + entropy: 304.3843676 + heat_capacity: 99.6022019 + +- temperature: 1786.0000000 + free_energy: -365.3281835 + entropy: 304.4959670 + heat_capacity: 99.6025852 + +- temperature: 1788.0000000 + free_energy: -365.9372870 + entropy: 304.6074418 + heat_capacity: 99.6029672 + +- temperature: 1790.0000000 + free_energy: -366.5466132 + entropy: 304.7187925 + heat_capacity: 99.6033479 + +- temperature: 1792.0000000 + free_energy: -367.1561620 + entropy: 304.8300192 + heat_capacity: 99.6037273 + +- temperature: 1794.0000000 + free_energy: -367.7659332 + entropy: 304.9411223 + heat_capacity: 99.6041055 + +- temperature: 1796.0000000 + free_energy: -368.3759265 + entropy: 305.0521021 + heat_capacity: 99.6044824 + +- temperature: 1798.0000000 + free_energy: -368.9861415 + entropy: 305.1629587 + heat_capacity: 99.6048581 + +- temperature: 1800.0000000 + free_energy: -369.5965782 + entropy: 305.2736925 + heat_capacity: 99.6052325 + +- temperature: 1802.0000000 + free_energy: -370.2072362 + entropy: 305.3843037 + heat_capacity: 99.6056057 + +- temperature: 1804.0000000 + free_energy: -370.8181153 + entropy: 305.4947927 + heat_capacity: 99.6059776 + +- temperature: 1806.0000000 + free_energy: -371.4292153 + entropy: 305.6051597 + heat_capacity: 99.6063483 + +- temperature: 1808.0000000 + free_energy: -372.0405359 + entropy: 305.7154049 + heat_capacity: 99.6067178 + +- temperature: 1810.0000000 + free_energy: -372.6520768 + entropy: 305.8255286 + heat_capacity: 99.6070861 + +- temperature: 1812.0000000 + free_energy: -373.2638379 + entropy: 305.9355311 + heat_capacity: 99.6074531 + +- temperature: 1814.0000000 + free_energy: -373.8758189 + entropy: 306.0454127 + heat_capacity: 99.6078189 + +- temperature: 1816.0000000 + free_energy: -374.4880195 + entropy: 306.1551736 + heat_capacity: 99.6081835 + +- temperature: 1818.0000000 + free_energy: -375.1004395 + entropy: 306.2648141 + heat_capacity: 99.6085470 + +- temperature: 1820.0000000 + free_energy: -375.7130787 + entropy: 306.3743344 + heat_capacity: 99.6089092 + +- temperature: 1822.0000000 + free_energy: -376.3259368 + entropy: 306.4837348 + heat_capacity: 99.6092702 + +- temperature: 1824.0000000 + free_energy: -376.9390135 + entropy: 306.5930156 + heat_capacity: 99.6096301 + +- temperature: 1826.0000000 + free_energy: -377.5523087 + entropy: 306.7021771 + heat_capacity: 99.6099887 + +- temperature: 1828.0000000 + free_energy: -378.1658222 + entropy: 306.8112194 + heat_capacity: 99.6103462 + +- temperature: 1830.0000000 + free_energy: -378.7795535 + entropy: 306.9201429 + heat_capacity: 99.6107025 + +- temperature: 1832.0000000 + free_energy: -379.3935027 + entropy: 307.0289478 + heat_capacity: 99.6110577 + +- temperature: 1834.0000000 + free_energy: -380.0076693 + entropy: 307.1376344 + heat_capacity: 99.6114117 + +- temperature: 1836.0000000 + free_energy: -380.6220531 + entropy: 307.2462029 + heat_capacity: 99.6117646 + +- temperature: 1838.0000000 + free_energy: -381.2366540 + entropy: 307.3546536 + heat_capacity: 99.6121163 + +- temperature: 1840.0000000 + free_energy: -381.8514717 + entropy: 307.4629867 + heat_capacity: 99.6124668 + +- temperature: 1842.0000000 + free_energy: -382.4665059 + entropy: 307.5712025 + heat_capacity: 99.6128162 + +- temperature: 1844.0000000 + free_energy: -383.0817564 + entropy: 307.6793013 + heat_capacity: 99.6131645 + +- temperature: 1846.0000000 + free_energy: -383.6972230 + entropy: 307.7872832 + heat_capacity: 99.6135117 + +- temperature: 1848.0000000 + free_energy: -384.3129054 + entropy: 307.8951486 + heat_capacity: 99.6138577 + +- temperature: 1850.0000000 + free_energy: -384.9288035 + entropy: 308.0028977 + heat_capacity: 99.6142026 + +- temperature: 1852.0000000 + free_energy: -385.5449170 + entropy: 308.1105307 + heat_capacity: 99.6145464 + +- temperature: 1854.0000000 + free_energy: -386.1612456 + entropy: 308.2180480 + heat_capacity: 99.6148891 + +- temperature: 1856.0000000 + free_energy: -386.7777891 + entropy: 308.3254497 + heat_capacity: 99.6152306 + +- temperature: 1858.0000000 + free_energy: -387.3945473 + entropy: 308.4327361 + heat_capacity: 99.6155711 + +- temperature: 1860.0000000 + free_energy: -388.0115199 + entropy: 308.5399074 + heat_capacity: 99.6159105 + +- temperature: 1862.0000000 + free_energy: -388.6287068 + entropy: 308.6469639 + heat_capacity: 99.6162488 + +- temperature: 1864.0000000 + free_energy: -389.2461077 + entropy: 308.7539059 + heat_capacity: 99.6165860 + +- temperature: 1866.0000000 + free_energy: -389.8637224 + entropy: 308.8607335 + heat_capacity: 99.6169221 + +- temperature: 1868.0000000 + free_energy: -390.4815506 + entropy: 308.9674470 + heat_capacity: 99.6172571 + +- temperature: 1870.0000000 + free_energy: -391.0995921 + entropy: 309.0740468 + heat_capacity: 99.6175911 + +- temperature: 1872.0000000 + free_energy: -391.7178467 + entropy: 309.1805329 + heat_capacity: 99.6179240 + +- temperature: 1874.0000000 + free_energy: -392.3363141 + entropy: 309.2869057 + heat_capacity: 99.6182559 + +- temperature: 1876.0000000 + free_energy: -392.9549942 + entropy: 309.3931653 + heat_capacity: 99.6185866 + +- temperature: 1878.0000000 + free_energy: -393.5738867 + entropy: 309.4993121 + heat_capacity: 99.6189164 + +- temperature: 1880.0000000 + free_energy: -394.1929914 + entropy: 309.6053463 + heat_capacity: 99.6192450 + +- temperature: 1882.0000000 + free_energy: -394.8123080 + entropy: 309.7112680 + heat_capacity: 99.6195727 + +- temperature: 1884.0000000 + free_energy: -395.4318364 + entropy: 309.8170776 + heat_capacity: 99.6198993 + +- temperature: 1886.0000000 + free_energy: -396.0515763 + entropy: 309.9227753 + heat_capacity: 99.6202248 + +- temperature: 1888.0000000 + free_energy: -396.6715274 + entropy: 310.0283613 + heat_capacity: 99.6205493 + +- temperature: 1890.0000000 + free_energy: -397.2916896 + entropy: 310.1338359 + heat_capacity: 99.6208728 + +- temperature: 1892.0000000 + free_energy: -397.9120627 + entropy: 310.2391992 + heat_capacity: 99.6211953 + +- temperature: 1894.0000000 + free_energy: -398.5326464 + entropy: 310.3444516 + heat_capacity: 99.6215167 + +- temperature: 1896.0000000 + free_energy: -399.1534404 + entropy: 310.4495932 + heat_capacity: 99.6218372 + +- temperature: 1898.0000000 + free_energy: -399.7744447 + entropy: 310.5546243 + heat_capacity: 99.6221566 + +- temperature: 1900.0000000 + free_energy: -400.3956589 + entropy: 310.6595451 + heat_capacity: 99.6224750 + +- temperature: 1902.0000000 + free_energy: -401.0170828 + entropy: 310.7643559 + heat_capacity: 99.6227924 + +- temperature: 1904.0000000 + free_energy: -401.6387162 + entropy: 310.8690569 + heat_capacity: 99.6231088 + +- temperature: 1906.0000000 + free_energy: -402.2605589 + entropy: 310.9736482 + heat_capacity: 99.6234243 + +- temperature: 1908.0000000 + free_energy: -402.8826107 + entropy: 311.0781303 + heat_capacity: 99.6237387 + +- temperature: 1910.0000000 + free_energy: -403.5048714 + entropy: 311.1825031 + heat_capacity: 99.6240521 + +- temperature: 1912.0000000 + free_energy: -404.1273407 + entropy: 311.2867671 + heat_capacity: 99.6243646 + +- temperature: 1914.0000000 + free_energy: -404.7500184 + entropy: 311.3909224 + heat_capacity: 99.6246761 + +- temperature: 1916.0000000 + free_energy: -405.3729043 + entropy: 311.4949692 + heat_capacity: 99.6249866 + +- temperature: 1918.0000000 + free_energy: -405.9959982 + entropy: 311.5989078 + heat_capacity: 99.6252962 + +- temperature: 1920.0000000 + free_energy: -406.6192998 + entropy: 311.7027384 + heat_capacity: 99.6256047 + +- temperature: 1922.0000000 + free_energy: -407.2428091 + entropy: 311.8064612 + heat_capacity: 99.6259124 + +- temperature: 1924.0000000 + free_energy: -407.8665256 + entropy: 311.9100765 + heat_capacity: 99.6262190 + +- temperature: 1926.0000000 + free_energy: -408.4904493 + entropy: 312.0135844 + heat_capacity: 99.6265247 + +- temperature: 1928.0000000 + free_energy: -409.1145799 + entropy: 312.1169852 + heat_capacity: 99.6268295 + +- temperature: 1930.0000000 + free_energy: -409.7389172 + entropy: 312.2202792 + heat_capacity: 99.6271333 + +- temperature: 1932.0000000 + free_energy: -410.3634609 + entropy: 312.3234664 + heat_capacity: 99.6274362 + +- temperature: 1934.0000000 + free_energy: -410.9882110 + entropy: 312.4265472 + heat_capacity: 99.6277381 + +- temperature: 1936.0000000 + free_energy: -411.6131670 + entropy: 312.5295218 + heat_capacity: 99.6280391 + +- temperature: 1938.0000000 + free_energy: -412.2383290 + entropy: 312.6323903 + heat_capacity: 99.6283392 + +- temperature: 1940.0000000 + free_energy: -412.8636965 + entropy: 312.7351531 + heat_capacity: 99.6286383 + +- temperature: 1942.0000000 + free_energy: -413.4892695 + entropy: 312.8378103 + heat_capacity: 99.6289365 + +- temperature: 1944.0000000 + free_energy: -414.1150477 + entropy: 312.9403621 + heat_capacity: 99.6292338 + +- temperature: 1946.0000000 + free_energy: -414.7410309 + entropy: 313.0428088 + heat_capacity: 99.6295302 + +- temperature: 1948.0000000 + free_energy: -415.3672189 + entropy: 313.1451505 + heat_capacity: 99.6298257 + +- temperature: 1950.0000000 + free_energy: -415.9936114 + entropy: 313.2473875 + heat_capacity: 99.6301203 + +- temperature: 1952.0000000 + free_energy: -416.6202084 + entropy: 313.3495201 + heat_capacity: 99.6304139 + +- temperature: 1954.0000000 + free_energy: -417.2470094 + entropy: 313.4515483 + heat_capacity: 99.6307067 + +- temperature: 1956.0000000 + free_energy: -417.8740145 + entropy: 313.5534725 + heat_capacity: 99.6309986 + +- temperature: 1958.0000000 + free_energy: -418.5012233 + entropy: 313.6552927 + heat_capacity: 99.6312896 + +- temperature: 1960.0000000 + free_energy: -419.1286356 + entropy: 313.7570094 + heat_capacity: 99.6315796 + +- temperature: 1962.0000000 + free_energy: -419.7562512 + entropy: 313.8586226 + heat_capacity: 99.6318689 + +- temperature: 1964.0000000 + free_energy: -420.3840700 + entropy: 313.9601325 + heat_capacity: 99.6321572 + +- temperature: 1966.0000000 + free_energy: -421.0120917 + entropy: 314.0615395 + heat_capacity: 99.6324446 + +- temperature: 1968.0000000 + free_energy: -421.6403161 + entropy: 314.1628436 + heat_capacity: 99.6327312 + +- temperature: 1970.0000000 + free_energy: -422.2687430 + entropy: 314.2640451 + heat_capacity: 99.6330169 + +- temperature: 1972.0000000 + free_energy: -422.8973722 + entropy: 314.3651442 + heat_capacity: 99.6333017 + +- temperature: 1974.0000000 + free_energy: -423.5262035 + entropy: 314.4661411 + heat_capacity: 99.6335857 + +- temperature: 1976.0000000 + free_energy: -424.1552367 + entropy: 314.5670360 + heat_capacity: 99.6338688 + +- temperature: 1978.0000000 + free_energy: -424.7844716 + entropy: 314.6678292 + heat_capacity: 99.6341510 + +- temperature: 1980.0000000 + free_energy: -425.4139079 + entropy: 314.7685207 + heat_capacity: 99.6344324 + +- temperature: 1982.0000000 + free_energy: -426.0435456 + entropy: 314.8691109 + heat_capacity: 99.6347130 + +- temperature: 1984.0000000 + free_energy: -426.6733843 + entropy: 314.9695999 + heat_capacity: 99.6349927 + +- temperature: 1986.0000000 + free_energy: -427.3034239 + entropy: 315.0699880 + heat_capacity: 99.6352715 + +- temperature: 1988.0000000 + free_energy: -427.9336642 + entropy: 315.1702753 + heat_capacity: 99.6355496 + +- temperature: 1990.0000000 + free_energy: -428.5641050 + entropy: 315.2704620 + heat_capacity: 99.6358267 + +- temperature: 1992.0000000 + free_energy: -429.1947460 + entropy: 315.3705483 + heat_capacity: 99.6361031 + +- temperature: 1994.0000000 + free_energy: -429.8255871 + entropy: 315.4705345 + heat_capacity: 99.6363786 + +- temperature: 1996.0000000 + free_energy: -430.4566281 + entropy: 315.5704208 + heat_capacity: 99.6366533 + +- temperature: 1998.0000000 + free_energy: -431.0878687 + entropy: 315.6702073 + heat_capacity: 99.6369271 + +- temperature: 2000.0000000 + free_energy: -431.7193088 + entropy: 315.7698942 + heat_capacity: 99.6372002 diff --git a/tests/test_data/qha/thermal_properties.yaml-4 b/tests/test_data/qha/thermal_properties.yaml-4 new file mode 100644 index 0000000000..c992359682 --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml-4 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 11.3358086 +high_T_entropy: 398.7055476 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 11.3358086 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 11.3358082 + entropy: 0.0008492 + heat_capacity: 0.0026150 + +- temperature: 4.0000000 + free_energy: 11.3358017 + entropy: 0.0069023 + heat_capacity: 0.0206112 + +- temperature: 6.0000000 + free_energy: 11.3357738 + entropy: 0.0230244 + heat_capacity: 0.0680712 + +- temperature: 8.0000000 + free_energy: 11.3356999 + entropy: 0.0537423 + heat_capacity: 0.1578461 + +- temperature: 10.0000000 + free_energy: 11.3355462 + entropy: 0.1033883 + heat_capacity: 0.3028515 + +- temperature: 12.0000000 + free_energy: 11.3352707 + entropy: 0.1764513 + heat_capacity: 0.5183953 + +- temperature: 14.0000000 + free_energy: 11.3348215 + entropy: 0.2780227 + heat_capacity: 0.8241727 + +- temperature: 16.0000000 + free_energy: 11.3341357 + entropy: 0.4140590 + heat_capacity: 1.2436442 + +- temperature: 18.0000000 + free_energy: 11.3331378 + entropy: 0.5912367 + heat_capacity: 1.8005339 + +- temperature: 20.0000000 + free_energy: 11.3317387 + entropy: 0.8164459 + heat_capacity: 2.5144627 + +- temperature: 22.0000000 + free_energy: 11.3298357 + entropy: 1.0961529 + heat_capacity: 3.3977774 + +- temperature: 24.0000000 + free_energy: 11.3273140 + entropy: 1.4358486 + heat_capacity: 4.4543847 + +- temperature: 26.0000000 + free_energy: 11.3240495 + entropy: 1.8396968 + heat_capacity: 5.6803046 + +- temperature: 28.0000000 + free_energy: 11.3199107 + entropy: 2.3103953 + heat_capacity: 7.0652224 + +- temperature: 30.0000000 + free_energy: 11.3147624 + entropy: 2.8492079 + heat_capacity: 8.5943682 + +- temperature: 32.0000000 + free_energy: 11.3084684 + entropy: 3.4561040 + heat_capacity: 10.2502865 + +- temperature: 34.0000000 + free_energy: 11.3008934 + entropy: 4.1299563 + heat_capacity: 12.0142906 + +- temperature: 36.0000000 + free_energy: 11.2919053 + entropy: 4.8687532 + heat_capacity: 13.8675493 + +- temperature: 38.0000000 + free_energy: 11.2813768 + entropy: 5.6698044 + heat_capacity: 15.7918403 + +- temperature: 40.0000000 + free_energy: 11.2691867 + entropy: 6.5299246 + heat_capacity: 17.7700325 + +- temperature: 42.0000000 + free_energy: 11.2552201 + entropy: 7.4455911 + heat_capacity: 19.7863677 + +- temperature: 44.0000000 + free_energy: 11.2393698 + entropy: 8.4130741 + heat_capacity: 21.8265966 + +- temperature: 46.0000000 + free_energy: 11.2215358 + entropy: 9.4285419 + heat_capacity: 23.8780175 + +- temperature: 48.0000000 + free_energy: 11.2016262 + entropy: 10.4881437 + heat_capacity: 25.9294503 + +- temperature: 50.0000000 + free_energy: 11.1795564 + entropy: 11.5880736 + heat_capacity: 27.9711691 + +- temperature: 52.0000000 + free_energy: 11.1552495 + entropy: 12.7246191 + heat_capacity: 29.9948103 + +- temperature: 54.0000000 + free_energy: 11.1286359 + entropy: 13.8941963 + heat_capacity: 31.9932678 + +- temperature: 56.0000000 + free_energy: 11.0996530 + entropy: 15.0933749 + heat_capacity: 33.9605820 + +- temperature: 58.0000000 + free_energy: 11.0682448 + entropy: 16.3188952 + heat_capacity: 35.8918286 + +- temperature: 60.0000000 + free_energy: 11.0343619 + entropy: 17.5676778 + heat_capacity: 37.7830100 + +- temperature: 62.0000000 + free_energy: 10.9979605 + entropy: 18.8368291 + heat_capacity: 39.6309511 + +- temperature: 64.0000000 + free_energy: 10.9590028 + entropy: 20.1236419 + heat_capacity: 41.4332024 + +- temperature: 66.0000000 + free_energy: 10.9174559 + entropy: 21.4255937 + heat_capacity: 43.1879488 + +- temperature: 68.0000000 + free_energy: 10.8732919 + entropy: 22.7403421 + heat_capacity: 44.8939272 + +- temperature: 70.0000000 + free_energy: 10.8264874 + entropy: 24.0657186 + heat_capacity: 46.5503503 + +- temperature: 72.0000000 + free_energy: 10.7770233 + entropy: 25.3997220 + heat_capacity: 48.1568390 + +- temperature: 74.0000000 + free_energy: 10.7248840 + entropy: 26.7405101 + heat_capacity: 49.7133604 + +- temperature: 76.0000000 + free_energy: 10.6700578 + entropy: 28.0863910 + heat_capacity: 51.2201740 + +- temperature: 78.0000000 + free_energy: 10.6125361 + entropy: 29.4358148 + heat_capacity: 52.6777831 + +- temperature: 80.0000000 + free_energy: 10.5523132 + entropy: 30.7873648 + heat_capacity: 54.0868922 + +- temperature: 82.0000000 + free_energy: 10.4893861 + entropy: 32.1397486 + heat_capacity: 55.4483700 + +- temperature: 84.0000000 + free_energy: 10.4237544 + entropy: 33.4917897 + heat_capacity: 56.7632168 + +- temperature: 86.0000000 + free_energy: 10.3554199 + entropy: 34.8424199 + heat_capacity: 58.0325364 + +- temperature: 88.0000000 + free_energy: 10.2843863 + entropy: 36.1906706 + heat_capacity: 59.2575118 + +- temperature: 90.0000000 + free_energy: 10.2106594 + entropy: 37.5356659 + heat_capacity: 60.4393846 + +- temperature: 92.0000000 + free_energy: 10.1342463 + entropy: 38.8766156 + heat_capacity: 61.5794370 + +- temperature: 94.0000000 + free_energy: 10.0551561 + entropy: 40.2128081 + heat_capacity: 62.6789769 + +- temperature: 96.0000000 + free_energy: 9.9733987 + entropy: 41.5436047 + heat_capacity: 63.7393249 + +- temperature: 98.0000000 + free_energy: 9.8889856 + entropy: 42.8684332 + heat_capacity: 64.7618040 + +- temperature: 100.0000000 + free_energy: 9.8019293 + entropy: 44.1867831 + heat_capacity: 65.7477308 + +- temperature: 102.0000000 + free_energy: 9.7122431 + entropy: 45.4981999 + heat_capacity: 66.6984078 + +- temperature: 104.0000000 + free_energy: 9.6199414 + entropy: 46.8022808 + heat_capacity: 67.6151180 + +- temperature: 106.0000000 + free_energy: 9.5250391 + entropy: 48.0986703 + heat_capacity: 68.4991195 + +- temperature: 108.0000000 + free_energy: 9.4275520 + entropy: 49.3870559 + heat_capacity: 69.3516424 + +- temperature: 110.0000000 + free_energy: 9.3274964 + entropy: 50.6671649 + heat_capacity: 70.1738855 + +- temperature: 112.0000000 + free_energy: 9.2248891 + entropy: 51.9387603 + heat_capacity: 70.9670141 + +- temperature: 114.0000000 + free_energy: 9.1197472 + entropy: 53.2016383 + heat_capacity: 71.7321586 + +- temperature: 116.0000000 + free_energy: 9.0120884 + entropy: 54.4556249 + heat_capacity: 72.4704132 + +- temperature: 118.0000000 + free_energy: 8.9019307 + entropy: 55.7005735 + heat_capacity: 73.1828356 + +- temperature: 120.0000000 + free_energy: 8.7892922 + entropy: 56.9363623 + heat_capacity: 73.8704463 + +- temperature: 122.0000000 + free_energy: 8.6741914 + entropy: 58.1628922 + heat_capacity: 74.5342291 + +- temperature: 124.0000000 + free_energy: 8.5566469 + entropy: 59.3800846 + heat_capacity: 75.1751310 + +- temperature: 126.0000000 + free_energy: 8.4366774 + entropy: 60.5878794 + heat_capacity: 75.7940628 + +- temperature: 128.0000000 + free_energy: 8.3143017 + entropy: 61.7862336 + heat_capacity: 76.3918998 + +- temperature: 130.0000000 + free_energy: 8.1895387 + entropy: 62.9751194 + heat_capacity: 76.9694826 + +- temperature: 132.0000000 + free_energy: 8.0624075 + entropy: 64.1545229 + heat_capacity: 77.5276179 + +- temperature: 134.0000000 + free_energy: 7.9329270 + entropy: 65.3244426 + heat_capacity: 78.0670792 + +- temperature: 136.0000000 + free_energy: 7.8011161 + entropy: 66.4848885 + heat_capacity: 78.5886084 + +- temperature: 138.0000000 + free_energy: 7.6669937 + entropy: 67.6358806 + heat_capacity: 79.0929162 + +- temperature: 140.0000000 + free_energy: 7.5305788 + entropy: 68.7774480 + heat_capacity: 79.5806835 + +- temperature: 142.0000000 + free_energy: 7.3918902 + entropy: 69.9096281 + heat_capacity: 80.0525625 + +- temperature: 144.0000000 + free_energy: 7.2509465 + entropy: 71.0324658 + heat_capacity: 80.5091776 + +- temperature: 146.0000000 + free_energy: 7.1077665 + entropy: 72.1460123 + heat_capacity: 80.9511265 + +- temperature: 148.0000000 + free_energy: 6.9623687 + entropy: 73.2503248 + heat_capacity: 81.3789813 + +- temperature: 150.0000000 + free_energy: 6.8147713 + entropy: 74.3454658 + heat_capacity: 81.7932897 + +- temperature: 152.0000000 + free_energy: 6.6649929 + entropy: 75.4315023 + heat_capacity: 82.1945757 + +- temperature: 154.0000000 + free_energy: 6.5130514 + entropy: 76.5085053 + heat_capacity: 82.5833407 + +- temperature: 156.0000000 + free_energy: 6.3589648 + entropy: 77.5765496 + heat_capacity: 82.9600647 + +- temperature: 158.0000000 + free_energy: 6.2027511 + entropy: 78.6357129 + heat_capacity: 83.3252069 + +- temperature: 160.0000000 + free_energy: 6.0444278 + entropy: 79.6860757 + heat_capacity: 83.6792068 + +- temperature: 162.0000000 + free_energy: 5.8840126 + entropy: 80.7277210 + heat_capacity: 84.0224849 + +- temperature: 164.0000000 + free_energy: 5.7215227 + entropy: 81.7607336 + heat_capacity: 84.3554439 + +- temperature: 166.0000000 + free_energy: 5.5569753 + entropy: 82.7852000 + heat_capacity: 84.6784689 + +- temperature: 168.0000000 + free_energy: 5.3903875 + entropy: 83.8012081 + heat_capacity: 84.9919289 + +- temperature: 170.0000000 + free_energy: 5.2217761 + entropy: 84.8088472 + heat_capacity: 85.2961770 + +- temperature: 172.0000000 + free_energy: 5.0511577 + entropy: 85.8082071 + heat_capacity: 85.5915513 + +- temperature: 174.0000000 + free_energy: 4.8785487 + entropy: 86.7993787 + heat_capacity: 85.8783755 + +- temperature: 176.0000000 + free_energy: 4.7039655 + entropy: 87.7824531 + heat_capacity: 86.1569599 + +- temperature: 178.0000000 + free_energy: 4.5274242 + entropy: 88.7575220 + heat_capacity: 86.4276015 + +- temperature: 180.0000000 + free_energy: 4.3489407 + entropy: 89.7246770 + heat_capacity: 86.6905848 + +- temperature: 182.0000000 + free_energy: 4.1685308 + entropy: 90.6840100 + heat_capacity: 86.9461827 + +- temperature: 184.0000000 + free_energy: 3.9862098 + entropy: 91.6356127 + heat_capacity: 87.1946565 + +- temperature: 186.0000000 + free_energy: 3.8019934 + entropy: 92.5795765 + heat_capacity: 87.4362568 + +- temperature: 188.0000000 + free_energy: 3.6158966 + entropy: 93.5159926 + heat_capacity: 87.6712238 + +- temperature: 190.0000000 + free_energy: 3.4279344 + entropy: 94.4449519 + heat_capacity: 87.8997880 + +- temperature: 192.0000000 + free_energy: 3.2381217 + entropy: 95.3665445 + heat_capacity: 88.1221703 + +- temperature: 194.0000000 + free_energy: 3.0464731 + entropy: 96.2808602 + heat_capacity: 88.3385827 + +- temperature: 196.0000000 + free_energy: 2.8530030 + entropy: 97.1879882 + heat_capacity: 88.5492286 + +- temperature: 198.0000000 + free_energy: 2.6577258 + entropy: 98.0880167 + heat_capacity: 88.7543032 + +- temperature: 200.0000000 + free_energy: 2.4606556 + entropy: 98.9810335 + heat_capacity: 88.9539940 + +- temperature: 202.0000000 + free_energy: 2.2618063 + entropy: 99.8671254 + heat_capacity: 89.1484809 + +- temperature: 204.0000000 + free_energy: 2.0611917 + entropy: 100.7463785 + heat_capacity: 89.3379366 + +- temperature: 206.0000000 + free_energy: 1.8588253 + entropy: 101.6188779 + heat_capacity: 89.5225272 + +- temperature: 208.0000000 + free_energy: 1.6547206 + entropy: 102.4847079 + heat_capacity: 89.7024122 + +- temperature: 210.0000000 + free_energy: 1.4488909 + entropy: 103.3439519 + heat_capacity: 89.8777448 + +- temperature: 212.0000000 + free_energy: 1.2413492 + entropy: 104.1966922 + heat_capacity: 90.0486722 + +- temperature: 214.0000000 + free_energy: 1.0321084 + entropy: 105.0430104 + heat_capacity: 90.2153362 + +- temperature: 216.0000000 + free_energy: 0.8211813 + entropy: 105.8829869 + heat_capacity: 90.3778730 + +- temperature: 218.0000000 + free_energy: 0.6085806 + entropy: 106.7167011 + heat_capacity: 90.5364134 + +- temperature: 220.0000000 + free_energy: 0.3943187 + entropy: 107.5442315 + heat_capacity: 90.6910835 + +- temperature: 222.0000000 + free_energy: 0.1784078 + entropy: 108.3656555 + heat_capacity: 90.8420046 + +- temperature: 224.0000000 + free_energy: -0.0391399 + entropy: 109.1810496 + heat_capacity: 90.9892933 + +- temperature: 226.0000000 + free_energy: -0.2583125 + entropy: 109.9904893 + heat_capacity: 91.1330620 + +- temperature: 228.0000000 + free_energy: -0.4790980 + entropy: 110.7940488 + heat_capacity: 91.2734188 + +- temperature: 230.0000000 + free_energy: -0.7014848 + entropy: 111.5918016 + heat_capacity: 91.4104680 + +- temperature: 232.0000000 + free_energy: -0.9254614 + entropy: 112.3838200 + heat_capacity: 91.5443099 + +- temperature: 234.0000000 + free_energy: -1.1510163 + entropy: 113.1701754 + heat_capacity: 91.6750412 + +- temperature: 236.0000000 + free_energy: -1.3781383 + entropy: 113.9509380 + heat_capacity: 91.8027550 + +- temperature: 238.0000000 + free_energy: -1.6068164 + entropy: 114.7261772 + heat_capacity: 91.9275412 + +- temperature: 240.0000000 + free_energy: -1.8370394 + entropy: 115.4959613 + heat_capacity: 92.0494863 + +- temperature: 242.0000000 + free_energy: -2.0687966 + entropy: 116.2603576 + heat_capacity: 92.1686739 + +- temperature: 244.0000000 + free_energy: -2.3020773 + entropy: 117.0194324 + heat_capacity: 92.2851844 + +- temperature: 246.0000000 + free_energy: -2.5368708 + entropy: 117.7732511 + heat_capacity: 92.3990957 + +- temperature: 248.0000000 + free_energy: -2.7731668 + entropy: 118.5218780 + heat_capacity: 92.5104826 + +- temperature: 250.0000000 + free_energy: -3.0109549 + entropy: 119.2653766 + heat_capacity: 92.6194176 + +- temperature: 252.0000000 + free_energy: -3.2502250 + entropy: 120.0038094 + heat_capacity: 92.7259704 + +- temperature: 254.0000000 + free_energy: -3.4909668 + entropy: 120.7372378 + heat_capacity: 92.8302085 + +- temperature: 256.0000000 + free_energy: -3.7331706 + entropy: 121.4657225 + heat_capacity: 92.9321970 + +- temperature: 258.0000000 + free_energy: -3.9768265 + entropy: 122.1893231 + heat_capacity: 93.0319989 + +- temperature: 260.0000000 + free_energy: -4.2219247 + entropy: 122.9080985 + heat_capacity: 93.1296748 + +- temperature: 262.0000000 + free_energy: -4.4684557 + entropy: 123.6221065 + heat_capacity: 93.2252836 + +- temperature: 264.0000000 + free_energy: -4.7164100 + entropy: 124.3314041 + heat_capacity: 93.3188819 + +- temperature: 266.0000000 + free_energy: -4.9657782 + entropy: 125.0360475 + heat_capacity: 93.4105247 + +- temperature: 268.0000000 + free_energy: -5.2165511 + entropy: 125.7360919 + heat_capacity: 93.5002650 + +- temperature: 270.0000000 + free_energy: -5.4687195 + entropy: 126.4315919 + heat_capacity: 93.5881540 + +- temperature: 272.0000000 + free_energy: -5.7222745 + entropy: 127.1226008 + heat_capacity: 93.6742415 + +- temperature: 274.0000000 + free_energy: -5.9772070 + entropy: 127.8091717 + heat_capacity: 93.7585753 + +- temperature: 276.0000000 + free_energy: -6.2335082 + entropy: 128.4913564 + heat_capacity: 93.8412019 + +- temperature: 278.0000000 + free_energy: -6.4911695 + entropy: 129.1692060 + heat_capacity: 93.9221663 + +- temperature: 280.0000000 + free_energy: -6.7501822 + entropy: 129.8427711 + heat_capacity: 94.0015120 + +- temperature: 282.0000000 + free_energy: -7.0105378 + entropy: 130.5121012 + heat_capacity: 94.0792811 + +- temperature: 284.0000000 + free_energy: -7.2722278 + entropy: 131.1772452 + heat_capacity: 94.1555143 + +- temperature: 286.0000000 + free_energy: -7.5352440 + entropy: 131.8382511 + heat_capacity: 94.2302512 + +- temperature: 288.0000000 + free_energy: -7.7995781 + entropy: 132.4951664 + heat_capacity: 94.3035300 + +- temperature: 290.0000000 + free_energy: -8.0652220 + entropy: 133.1480378 + heat_capacity: 94.3753878 + +- temperature: 292.0000000 + free_energy: -8.3321676 + entropy: 133.7969111 + heat_capacity: 94.4458604 + +- temperature: 294.0000000 + free_energy: -8.6004070 + entropy: 134.4418317 + heat_capacity: 94.5149828 + +- temperature: 296.0000000 + free_energy: -8.8699323 + entropy: 135.0828440 + heat_capacity: 94.5827886 + +- temperature: 298.0000000 + free_energy: -9.1407358 + entropy: 135.7199920 + heat_capacity: 94.6493105 + +- temperature: 300.0000000 + free_energy: -9.4128097 + entropy: 136.3533188 + heat_capacity: 94.7145803 + +- temperature: 302.0000000 + free_energy: -9.6861465 + entropy: 136.9828671 + heat_capacity: 94.7786287 + +- temperature: 304.0000000 + free_energy: -9.9607387 + entropy: 137.6086788 + heat_capacity: 94.8414856 + +- temperature: 306.0000000 + free_energy: -10.2365788 + entropy: 138.2307951 + heat_capacity: 94.9031798 + +- temperature: 308.0000000 + free_energy: -10.5136594 + entropy: 138.8492567 + heat_capacity: 94.9637396 + +- temperature: 310.0000000 + free_energy: -10.7919734 + entropy: 139.4641036 + heat_capacity: 95.0231920 + +- temperature: 312.0000000 + free_energy: -11.0715135 + entropy: 140.0753754 + heat_capacity: 95.0815637 + +- temperature: 314.0000000 + free_energy: -11.3522725 + entropy: 140.6831109 + heat_capacity: 95.1388802 + +- temperature: 316.0000000 + free_energy: -11.6342436 + entropy: 141.2873484 + heat_capacity: 95.1951664 + +- temperature: 318.0000000 + free_energy: -11.9174196 + entropy: 141.8881255 + heat_capacity: 95.2504467 + +- temperature: 320.0000000 + free_energy: -12.2017938 + entropy: 142.4854795 + heat_capacity: 95.3047445 + +- temperature: 322.0000000 + free_energy: -12.4873593 + entropy: 143.0794469 + heat_capacity: 95.3580827 + +- temperature: 324.0000000 + free_energy: -12.7741094 + entropy: 143.6700639 + heat_capacity: 95.4104834 + +- temperature: 326.0000000 + free_energy: -13.0620373 + entropy: 144.2573659 + heat_capacity: 95.4619682 + +- temperature: 328.0000000 + free_energy: -13.3511366 + entropy: 144.8413879 + heat_capacity: 95.5125581 + +- temperature: 330.0000000 + free_energy: -13.6414007 + entropy: 145.4221646 + heat_capacity: 95.5622733 + +- temperature: 332.0000000 + free_energy: -13.9328232 + entropy: 145.9997298 + heat_capacity: 95.6111338 + +- temperature: 334.0000000 + free_energy: -14.2253975 + entropy: 146.5741170 + heat_capacity: 95.6591588 + +- temperature: 336.0000000 + free_energy: -14.5191175 + entropy: 147.1453594 + heat_capacity: 95.7063670 + +- temperature: 338.0000000 + free_energy: -14.8139769 + entropy: 147.7134893 + heat_capacity: 95.7527765 + +- temperature: 340.0000000 + free_energy: -15.1099694 + entropy: 148.2785389 + heat_capacity: 95.7984051 + +- temperature: 342.0000000 + free_energy: -15.4070890 + entropy: 148.8405398 + heat_capacity: 95.8432700 + +- temperature: 344.0000000 + free_energy: -15.7053296 + entropy: 149.3995232 + heat_capacity: 95.8873879 + +- temperature: 346.0000000 + free_energy: -16.0046851 + entropy: 149.9555196 + heat_capacity: 95.9307752 + +- temperature: 348.0000000 + free_energy: -16.3051497 + entropy: 150.5085595 + heat_capacity: 95.9734478 + +- temperature: 350.0000000 + free_energy: -16.6067174 + entropy: 151.0586726 + heat_capacity: 96.0154210 + +- temperature: 352.0000000 + free_energy: -16.9093824 + entropy: 151.6058883 + heat_capacity: 96.0567099 + +- temperature: 354.0000000 + free_energy: -17.2131390 + entropy: 152.1502357 + heat_capacity: 96.0973291 + +- temperature: 356.0000000 + free_energy: -17.5179815 + entropy: 152.6917433 + heat_capacity: 96.1372929 + +- temperature: 358.0000000 + free_energy: -17.8239041 + entropy: 153.2304393 + heat_capacity: 96.1766152 + +- temperature: 360.0000000 + free_energy: -18.1309014 + entropy: 153.7663515 + heat_capacity: 96.2153094 + +- temperature: 362.0000000 + free_energy: -18.4389677 + entropy: 154.2995074 + heat_capacity: 96.2533888 + +- temperature: 364.0000000 + free_energy: -18.7480976 + entropy: 154.8299338 + heat_capacity: 96.2908662 + +- temperature: 366.0000000 + free_energy: -19.0582856 + entropy: 155.3576576 + heat_capacity: 96.3277540 + +- temperature: 368.0000000 + free_energy: -19.3695265 + entropy: 155.8827049 + heat_capacity: 96.3640645 + +- temperature: 370.0000000 + free_energy: -19.6818147 + entropy: 156.4051017 + heat_capacity: 96.3998095 + +- temperature: 372.0000000 + free_energy: -19.9951451 + entropy: 156.9248735 + heat_capacity: 96.4350006 + +- temperature: 374.0000000 + free_energy: -20.3095125 + entropy: 157.4420455 + heat_capacity: 96.4696490 + +- temperature: 376.0000000 + free_energy: -20.6249116 + entropy: 157.9566426 + heat_capacity: 96.5037658 + +- temperature: 378.0000000 + free_energy: -20.9413373 + entropy: 158.4686894 + heat_capacity: 96.5373616 + +- temperature: 380.0000000 + free_energy: -21.2587846 + entropy: 158.9782100 + heat_capacity: 96.5704470 + +- temperature: 382.0000000 + free_energy: -21.5772485 + entropy: 159.4852283 + heat_capacity: 96.6030321 + +- temperature: 384.0000000 + free_energy: -21.8967239 + entropy: 159.9897679 + heat_capacity: 96.6351268 + +- temperature: 386.0000000 + free_energy: -22.2172059 + entropy: 160.4918519 + heat_capacity: 96.6667410 + +- temperature: 388.0000000 + free_energy: -22.5386897 + entropy: 160.9915034 + heat_capacity: 96.6978839 + +- temperature: 390.0000000 + free_energy: -22.8611703 + entropy: 161.4887448 + heat_capacity: 96.7285649 + +- temperature: 392.0000000 + free_energy: -23.1846431 + entropy: 161.9835986 + heat_capacity: 96.7587930 + +- temperature: 394.0000000 + free_energy: -23.5091032 + entropy: 162.4760867 + heat_capacity: 96.7885770 + +- temperature: 396.0000000 + free_energy: -23.8345459 + entropy: 162.9662309 + heat_capacity: 96.8179254 + +- temperature: 398.0000000 + free_energy: -24.1609665 + entropy: 163.4540527 + heat_capacity: 96.8468466 + +- temperature: 400.0000000 + free_energy: -24.4883605 + entropy: 163.9395731 + heat_capacity: 96.8753489 + +- temperature: 402.0000000 + free_energy: -24.8167233 + entropy: 164.4228131 + heat_capacity: 96.9034401 + +- temperature: 404.0000000 + free_energy: -25.1460503 + entropy: 164.9037933 + heat_capacity: 96.9311282 + +- temperature: 406.0000000 + free_energy: -25.4763370 + entropy: 165.3825340 + heat_capacity: 96.9584207 + +- temperature: 408.0000000 + free_energy: -25.8075789 + entropy: 165.8590553 + heat_capacity: 96.9853250 + +- temperature: 410.0000000 + free_energy: -26.1397717 + entropy: 166.3333770 + heat_capacity: 97.0118485 + +- temperature: 412.0000000 + free_energy: -26.4729110 + entropy: 166.8055188 + heat_capacity: 97.0379982 + +- temperature: 414.0000000 + free_energy: -26.8069924 + entropy: 167.2754999 + heat_capacity: 97.0637810 + +- temperature: 416.0000000 + free_energy: -27.1420116 + entropy: 167.7433395 + heat_capacity: 97.0892038 + +- temperature: 418.0000000 + free_energy: -27.4779643 + entropy: 168.2090562 + heat_capacity: 97.1142732 + +- temperature: 420.0000000 + free_energy: -27.8148464 + entropy: 168.6726688 + heat_capacity: 97.1389956 + +- temperature: 422.0000000 + free_energy: -28.1526536 + entropy: 169.1341956 + heat_capacity: 97.1633773 + +- temperature: 424.0000000 + free_energy: -28.4913818 + entropy: 169.5936547 + heat_capacity: 97.1874246 + +- temperature: 426.0000000 + free_energy: -28.8310269 + entropy: 170.0510640 + heat_capacity: 97.2111435 + +- temperature: 428.0000000 + free_energy: -29.1715847 + entropy: 170.5064412 + heat_capacity: 97.2345398 + +- temperature: 430.0000000 + free_energy: -29.5130513 + entropy: 170.9598038 + heat_capacity: 97.2576195 + +- temperature: 432.0000000 + free_energy: -29.8554226 + entropy: 171.4111690 + heat_capacity: 97.2803880 + +- temperature: 434.0000000 + free_energy: -30.1986946 + entropy: 171.8605538 + heat_capacity: 97.3028511 + +- temperature: 436.0000000 + free_energy: -30.5428635 + entropy: 172.3079750 + heat_capacity: 97.3250139 + +- temperature: 438.0000000 + free_energy: -30.8879252 + entropy: 172.7534493 + heat_capacity: 97.3468819 + +- temperature: 440.0000000 + free_energy: -31.2338760 + entropy: 173.1969931 + heat_capacity: 97.3684603 + +- temperature: 442.0000000 + free_energy: -31.5807119 + entropy: 173.6386225 + heat_capacity: 97.3897540 + +- temperature: 444.0000000 + free_energy: -31.9284292 + entropy: 174.0783536 + heat_capacity: 97.4107680 + +- temperature: 446.0000000 + free_energy: -32.2770241 + entropy: 174.5162022 + heat_capacity: 97.4315072 + +- temperature: 448.0000000 + free_energy: -32.6264928 + entropy: 174.9521840 + heat_capacity: 97.4519763 + +- temperature: 450.0000000 + free_energy: -32.9768316 + entropy: 175.3863143 + heat_capacity: 97.4721799 + +- temperature: 452.0000000 + free_energy: -33.3280368 + entropy: 175.8186084 + heat_capacity: 97.4921227 + +- temperature: 454.0000000 + free_energy: -33.6801048 + entropy: 176.2490814 + heat_capacity: 97.5118089 + +- temperature: 456.0000000 + free_energy: -34.0330319 + entropy: 176.6777482 + heat_capacity: 97.5312431 + +- temperature: 458.0000000 + free_energy: -34.3868146 + entropy: 177.1046235 + heat_capacity: 97.5504294 + +- temperature: 460.0000000 + free_energy: -34.7414493 + entropy: 177.5297219 + heat_capacity: 97.5693720 + +- temperature: 462.0000000 + free_energy: -35.0969323 + entropy: 177.9530576 + heat_capacity: 97.5880750 + +- temperature: 464.0000000 + free_energy: -35.4532603 + entropy: 178.3746450 + heat_capacity: 97.6065424 + +- temperature: 466.0000000 + free_energy: -35.8104297 + entropy: 178.7944980 + heat_capacity: 97.6247781 + +- temperature: 468.0000000 + free_energy: -36.1684372 + entropy: 179.2126305 + heat_capacity: 97.6427860 + +- temperature: 470.0000000 + free_energy: -36.5272791 + entropy: 179.6290562 + heat_capacity: 97.6605697 + +- temperature: 472.0000000 + free_energy: -36.8869523 + entropy: 180.0437888 + heat_capacity: 97.6781331 + +- temperature: 474.0000000 + free_energy: -37.2474532 + entropy: 180.4568415 + heat_capacity: 97.6954796 + +- temperature: 476.0000000 + free_energy: -37.6087785 + entropy: 180.8682276 + heat_capacity: 97.7126129 + +- temperature: 478.0000000 + free_energy: -37.9709250 + entropy: 181.2779602 + heat_capacity: 97.7295364 + +- temperature: 480.0000000 + free_energy: -38.3338893 + entropy: 181.6860523 + heat_capacity: 97.7462534 + +- temperature: 482.0000000 + free_energy: -38.6976681 + entropy: 182.0925165 + heat_capacity: 97.7627674 + +- temperature: 484.0000000 + free_energy: -39.0622582 + entropy: 182.4973657 + heat_capacity: 97.7790815 + +- temperature: 486.0000000 + free_energy: -39.4276565 + entropy: 182.9006123 + heat_capacity: 97.7951989 + +- temperature: 488.0000000 + free_energy: -39.7938596 + entropy: 183.3022686 + heat_capacity: 97.8111229 + +- temperature: 490.0000000 + free_energy: -40.1608645 + entropy: 183.7023468 + heat_capacity: 97.8268564 + +- temperature: 492.0000000 + free_energy: -40.5286680 + entropy: 184.1008592 + heat_capacity: 97.8424025 + +- temperature: 494.0000000 + free_energy: -40.8972669 + entropy: 184.4978175 + heat_capacity: 97.8577641 + +- temperature: 496.0000000 + free_energy: -41.2666582 + entropy: 184.8932336 + heat_capacity: 97.8729441 + +- temperature: 498.0000000 + free_energy: -41.6368388 + entropy: 185.2871193 + heat_capacity: 97.8879453 + +- temperature: 500.0000000 + free_energy: -42.0078057 + entropy: 185.6794860 + heat_capacity: 97.9027705 + +- temperature: 502.0000000 + free_energy: -42.3795558 + entropy: 186.0703453 + heat_capacity: 97.9174225 + +- temperature: 504.0000000 + free_energy: -42.7520861 + entropy: 186.4597083 + heat_capacity: 97.9319040 + +- temperature: 506.0000000 + free_energy: -43.1253936 + entropy: 186.8475863 + heat_capacity: 97.9462174 + +- temperature: 508.0000000 + free_energy: -43.4994754 + entropy: 187.2339903 + heat_capacity: 97.9603655 + +- temperature: 510.0000000 + free_energy: -43.8743286 + entropy: 187.6189314 + heat_capacity: 97.9743508 + +- temperature: 512.0000000 + free_energy: -44.2499502 + entropy: 188.0024202 + heat_capacity: 97.9881757 + +- temperature: 514.0000000 + free_energy: -44.6263373 + entropy: 188.3844675 + heat_capacity: 98.0018426 + +- temperature: 516.0000000 + free_energy: -45.0034871 + entropy: 188.7650840 + heat_capacity: 98.0153540 + +- temperature: 518.0000000 + free_energy: -45.3813967 + entropy: 189.1442800 + heat_capacity: 98.0287121 + +- temperature: 520.0000000 + free_energy: -45.7600633 + entropy: 189.5220659 + heat_capacity: 98.0419193 + +- temperature: 522.0000000 + free_energy: -46.1394840 + entropy: 189.8984520 + heat_capacity: 98.0549779 + +- temperature: 524.0000000 + free_energy: -46.5196562 + entropy: 190.2734484 + heat_capacity: 98.0678900 + +- temperature: 526.0000000 + free_energy: -46.9005769 + entropy: 190.6470652 + heat_capacity: 98.0806578 + +- temperature: 528.0000000 + free_energy: -47.2822435 + entropy: 191.0193122 + heat_capacity: 98.0932834 + +- temperature: 530.0000000 + free_energy: -47.6646533 + entropy: 191.3901993 + heat_capacity: 98.1057690 + +- temperature: 532.0000000 + free_energy: -48.0478034 + entropy: 191.7597363 + heat_capacity: 98.1181166 + +- temperature: 534.0000000 + free_energy: -48.4316913 + entropy: 192.1279327 + heat_capacity: 98.1303282 + +- temperature: 536.0000000 + free_energy: -48.8163143 + entropy: 192.4947981 + heat_capacity: 98.1424058 + +- temperature: 538.0000000 + free_energy: -49.2016696 + entropy: 192.8603419 + heat_capacity: 98.1543514 + +- temperature: 540.0000000 + free_energy: -49.5877548 + entropy: 193.2245733 + heat_capacity: 98.1661667 + +- temperature: 542.0000000 + free_energy: -49.9745670 + entropy: 193.5875017 + heat_capacity: 98.1778538 + +- temperature: 544.0000000 + free_energy: -50.3621039 + entropy: 193.9491362 + heat_capacity: 98.1894145 + +- temperature: 546.0000000 + free_energy: -50.7503627 + entropy: 194.3094857 + heat_capacity: 98.2008505 + +- temperature: 548.0000000 + free_energy: -51.1393410 + entropy: 194.6685593 + heat_capacity: 98.2121637 + +- temperature: 550.0000000 + free_energy: -51.5290361 + entropy: 195.0263657 + heat_capacity: 98.2233558 + +- temperature: 552.0000000 + free_energy: -51.9194456 + entropy: 195.3829139 + heat_capacity: 98.2344285 + +- temperature: 554.0000000 + free_energy: -52.3105669 + entropy: 195.7382123 + heat_capacity: 98.2453835 + +- temperature: 556.0000000 + free_energy: -52.7023976 + entropy: 196.0922697 + heat_capacity: 98.2562224 + +- temperature: 558.0000000 + free_energy: -53.0949352 + entropy: 196.4450944 + heat_capacity: 98.2669469 + +- temperature: 560.0000000 + free_energy: -53.4881772 + entropy: 196.7966950 + heat_capacity: 98.2775586 + +- temperature: 562.0000000 + free_energy: -53.8821212 + entropy: 197.1470797 + heat_capacity: 98.2880590 + +- temperature: 564.0000000 + free_energy: -54.2767647 + entropy: 197.4962569 + heat_capacity: 98.2984497 + +- temperature: 566.0000000 + free_energy: -54.6721054 + entropy: 197.8442346 + heat_capacity: 98.3087323 + +- temperature: 568.0000000 + free_energy: -55.0681409 + entropy: 198.1910209 + heat_capacity: 98.3189081 + +- temperature: 570.0000000 + free_energy: -55.4648687 + entropy: 198.5366239 + heat_capacity: 98.3289787 + +- temperature: 572.0000000 + free_energy: -55.8622866 + entropy: 198.8810515 + heat_capacity: 98.3389455 + +- temperature: 574.0000000 + free_energy: -56.2603921 + entropy: 199.2243114 + heat_capacity: 98.3488099 + +- temperature: 576.0000000 + free_energy: -56.6591830 + entropy: 199.5664116 + heat_capacity: 98.3585733 + +- temperature: 578.0000000 + free_energy: -57.0586570 + entropy: 199.9073596 + heat_capacity: 98.3682371 + +- temperature: 580.0000000 + free_energy: -57.4588117 + entropy: 200.2471632 + heat_capacity: 98.3778026 + +- temperature: 582.0000000 + free_energy: -57.8596449 + entropy: 200.5858298 + heat_capacity: 98.3872712 + +- temperature: 584.0000000 + free_energy: -58.2611543 + entropy: 200.9233668 + heat_capacity: 98.3966441 + +- temperature: 586.0000000 + free_energy: -58.6633376 + entropy: 201.2597818 + heat_capacity: 98.4059226 + +- temperature: 588.0000000 + free_energy: -59.0661927 + entropy: 201.5950820 + heat_capacity: 98.4151081 + +- temperature: 590.0000000 + free_energy: -59.4697172 + entropy: 201.9292748 + heat_capacity: 98.4242016 + +- temperature: 592.0000000 + free_energy: -59.8739090 + entropy: 202.2623672 + heat_capacity: 98.4332045 + +- temperature: 594.0000000 + free_energy: -60.2787659 + entropy: 202.5943663 + heat_capacity: 98.4421179 + +- temperature: 596.0000000 + free_energy: -60.6842858 + entropy: 202.9252794 + heat_capacity: 98.4509431 + +- temperature: 598.0000000 + free_energy: -61.0904663 + entropy: 203.2551132 + heat_capacity: 98.4596811 + +- temperature: 600.0000000 + free_energy: -61.4973055 + entropy: 203.5838749 + heat_capacity: 98.4683331 + +- temperature: 602.0000000 + free_energy: -61.9048011 + entropy: 203.9115711 + heat_capacity: 98.4769002 + +- temperature: 604.0000000 + free_energy: -62.3129511 + entropy: 204.2382087 + heat_capacity: 98.4853836 + +- temperature: 606.0000000 + free_energy: -62.7217533 + entropy: 204.5637944 + heat_capacity: 98.4937843 + +- temperature: 608.0000000 + free_energy: -63.1312056 + entropy: 204.8883349 + heat_capacity: 98.5021034 + +- temperature: 610.0000000 + free_energy: -63.5413059 + entropy: 205.2118367 + heat_capacity: 98.5103419 + +- temperature: 612.0000000 + free_energy: -63.9520522 + entropy: 205.5343065 + heat_capacity: 98.5185009 + +- temperature: 614.0000000 + free_energy: -64.3634425 + entropy: 205.8557507 + heat_capacity: 98.5265814 + +- temperature: 616.0000000 + free_energy: -64.7754745 + entropy: 206.1761756 + heat_capacity: 98.5345843 + +- temperature: 618.0000000 + free_energy: -65.1881465 + entropy: 206.4955877 + heat_capacity: 98.5425107 + +- temperature: 620.0000000 + free_energy: -65.6014562 + entropy: 206.8139933 + heat_capacity: 98.5503616 + +- temperature: 622.0000000 + free_energy: -66.0154018 + entropy: 207.1313986 + heat_capacity: 98.5581379 + +- temperature: 624.0000000 + free_energy: -66.4299812 + entropy: 207.4478097 + heat_capacity: 98.5658405 + +- temperature: 626.0000000 + free_energy: -66.8451924 + entropy: 207.7632329 + heat_capacity: 98.5734703 + +- temperature: 628.0000000 + free_energy: -67.2610334 + entropy: 208.0776742 + heat_capacity: 98.5810283 + +- temperature: 630.0000000 + free_energy: -67.6775024 + entropy: 208.3911396 + heat_capacity: 98.5885154 + +- temperature: 632.0000000 + free_energy: -68.0945973 + entropy: 208.7036350 + heat_capacity: 98.5959324 + +- temperature: 634.0000000 + free_energy: -68.5123163 + entropy: 209.0151664 + heat_capacity: 98.6032803 + +- temperature: 636.0000000 + free_energy: -68.9306574 + entropy: 209.3257397 + heat_capacity: 98.6105598 + +- temperature: 638.0000000 + free_energy: -69.3496186 + entropy: 209.6353605 + heat_capacity: 98.6177718 + +- temperature: 640.0000000 + free_energy: -69.7691982 + entropy: 209.9440348 + heat_capacity: 98.6249171 + +- temperature: 642.0000000 + free_energy: -70.1893941 + entropy: 210.2517682 + heat_capacity: 98.6319967 + +- temperature: 644.0000000 + free_energy: -70.6102046 + entropy: 210.5585663 + heat_capacity: 98.6390111 + +- temperature: 646.0000000 + free_energy: -71.0316278 + entropy: 210.8644347 + heat_capacity: 98.6459614 + +- temperature: 648.0000000 + free_energy: -71.4536618 + entropy: 211.1693790 + heat_capacity: 98.6528481 + +- temperature: 650.0000000 + free_energy: -71.8763047 + entropy: 211.4734047 + heat_capacity: 98.6596722 + +- temperature: 652.0000000 + free_energy: -72.2995548 + entropy: 211.7765173 + heat_capacity: 98.6664343 + +- temperature: 654.0000000 + free_energy: -72.7234102 + entropy: 212.0787220 + heat_capacity: 98.6731352 + +- temperature: 656.0000000 + free_energy: -73.1478691 + entropy: 212.3800244 + heat_capacity: 98.6797757 + +- temperature: 658.0000000 + free_energy: -73.5729297 + entropy: 212.6804298 + heat_capacity: 98.6863564 + +- temperature: 660.0000000 + free_energy: -73.9985902 + entropy: 212.9799433 + heat_capacity: 98.6928781 + +- temperature: 662.0000000 + free_energy: -74.4248488 + entropy: 213.2785701 + heat_capacity: 98.6993414 + +- temperature: 664.0000000 + free_energy: -74.8517039 + entropy: 213.5763156 + heat_capacity: 98.7057471 + +- temperature: 666.0000000 + free_energy: -75.2791535 + entropy: 213.8731848 + heat_capacity: 98.7120959 + +- temperature: 668.0000000 + free_energy: -75.7071960 + entropy: 214.1691827 + heat_capacity: 98.7183884 + +- temperature: 670.0000000 + free_energy: -76.1358297 + entropy: 214.4643145 + heat_capacity: 98.7246252 + +- temperature: 672.0000000 + free_energy: -76.5650527 + entropy: 214.7585851 + heat_capacity: 98.7308071 + +- temperature: 674.0000000 + free_energy: -76.9948634 + entropy: 215.0519996 + heat_capacity: 98.7369347 + +- temperature: 676.0000000 + free_energy: -77.4252601 + entropy: 215.3445627 + heat_capacity: 98.7430085 + +- temperature: 678.0000000 + free_energy: -77.8562411 + entropy: 215.6362793 + heat_capacity: 98.7490293 + +- temperature: 680.0000000 + free_energy: -78.2878047 + entropy: 215.9271544 + heat_capacity: 98.7549977 + +- temperature: 682.0000000 + free_energy: -78.7199492 + entropy: 216.2171927 + heat_capacity: 98.7609142 + +- temperature: 684.0000000 + free_energy: -79.1526729 + entropy: 216.5063989 + heat_capacity: 98.7667794 + +- temperature: 686.0000000 + free_energy: -79.5859742 + entropy: 216.7947777 + heat_capacity: 98.7725940 + +- temperature: 688.0000000 + free_energy: -80.0198515 + entropy: 217.0823339 + heat_capacity: 98.7783584 + +- temperature: 690.0000000 + free_energy: -80.4543030 + entropy: 217.3690721 + heat_capacity: 98.7840734 + +- temperature: 692.0000000 + free_energy: -80.8893272 + entropy: 217.6549967 + heat_capacity: 98.7897394 + +- temperature: 694.0000000 + free_energy: -81.3249225 + entropy: 217.9401125 + heat_capacity: 98.7953571 + +- temperature: 696.0000000 + free_energy: -81.7610871 + entropy: 218.2244239 + heat_capacity: 98.8009268 + +- temperature: 698.0000000 + free_energy: -82.1978196 + entropy: 218.5079354 + heat_capacity: 98.8064493 + +- temperature: 700.0000000 + free_energy: -82.6351184 + entropy: 218.7906515 + heat_capacity: 98.8119250 + +- temperature: 702.0000000 + free_energy: -83.0729817 + entropy: 219.0725765 + heat_capacity: 98.8173545 + +- temperature: 704.0000000 + free_energy: -83.5114081 + entropy: 219.3537148 + heat_capacity: 98.8227382 + +- temperature: 706.0000000 + free_energy: -83.9503960 + entropy: 219.6340707 + heat_capacity: 98.8280767 + +- temperature: 708.0000000 + free_energy: -84.3899439 + entropy: 219.9136486 + heat_capacity: 98.8333705 + +- temperature: 710.0000000 + free_energy: -84.8300501 + entropy: 220.1924528 + heat_capacity: 98.8386201 + +- temperature: 712.0000000 + free_energy: -85.2707132 + entropy: 220.4704873 + heat_capacity: 98.8438260 + +- temperature: 714.0000000 + free_energy: -85.7119316 + entropy: 220.7477566 + heat_capacity: 98.8489886 + +- temperature: 716.0000000 + free_energy: -86.1537037 + entropy: 221.0242646 + heat_capacity: 98.8541084 + +- temperature: 718.0000000 + free_energy: -86.5960281 + entropy: 221.3000155 + heat_capacity: 98.8591860 + +- temperature: 720.0000000 + free_energy: -87.0389033 + entropy: 221.5750135 + heat_capacity: 98.8642217 + +- temperature: 722.0000000 + free_energy: -87.4823277 + entropy: 221.8492625 + heat_capacity: 98.8692160 + +- temperature: 724.0000000 + free_energy: -87.9262998 + entropy: 222.1227667 + heat_capacity: 98.8741694 + +- temperature: 726.0000000 + free_energy: -88.3708182 + entropy: 222.3955300 + heat_capacity: 98.8790824 + +- temperature: 728.0000000 + free_energy: -88.8158815 + entropy: 222.6675564 + heat_capacity: 98.8839552 + +- temperature: 730.0000000 + free_energy: -89.2614880 + entropy: 222.9388497 + heat_capacity: 98.8887885 + +- temperature: 732.0000000 + free_energy: -89.7076364 + entropy: 223.2094140 + heat_capacity: 98.8935826 + +- temperature: 734.0000000 + free_energy: -90.1543252 + entropy: 223.4792531 + heat_capacity: 98.8983379 + +- temperature: 736.0000000 + free_energy: -90.6015529 + entropy: 223.7483708 + heat_capacity: 98.9030549 + +- temperature: 738.0000000 + free_energy: -91.0493182 + entropy: 224.0167710 + heat_capacity: 98.9077340 + +- temperature: 740.0000000 + free_energy: -91.4976195 + entropy: 224.2844574 + heat_capacity: 98.9123755 + +- temperature: 742.0000000 + free_energy: -91.9464555 + entropy: 224.5514337 + heat_capacity: 98.9169799 + +- temperature: 744.0000000 + free_energy: -92.3958248 + entropy: 224.8177038 + heat_capacity: 98.9215475 + +- temperature: 746.0000000 + free_energy: -92.8457259 + entropy: 225.0832712 + heat_capacity: 98.9260788 + +- temperature: 748.0000000 + free_energy: -93.2961574 + entropy: 225.3481397 + heat_capacity: 98.9305742 + +- temperature: 750.0000000 + free_energy: -93.7471180 + entropy: 225.6123129 + heat_capacity: 98.9350339 + +- temperature: 752.0000000 + free_energy: -94.1986062 + entropy: 225.8757944 + heat_capacity: 98.9394584 + +- temperature: 754.0000000 + free_energy: -94.6506207 + entropy: 226.1385878 + heat_capacity: 98.9438481 + +- temperature: 756.0000000 + free_energy: -95.1031601 + entropy: 226.4006967 + heat_capacity: 98.9482033 + +- temperature: 758.0000000 + free_energy: -95.5562230 + entropy: 226.6621245 + heat_capacity: 98.9525244 + +- temperature: 760.0000000 + free_energy: -96.0098081 + entropy: 226.9228747 + heat_capacity: 98.9568118 + +- temperature: 762.0000000 + free_energy: -96.4639141 + entropy: 227.1829510 + heat_capacity: 98.9610657 + +- temperature: 764.0000000 + free_energy: -96.9185395 + entropy: 227.4423566 + heat_capacity: 98.9652865 + +- temperature: 766.0000000 + free_energy: -97.3736830 + entropy: 227.7010950 + heat_capacity: 98.9694746 + +- temperature: 768.0000000 + free_energy: -97.8293434 + entropy: 227.9591696 + heat_capacity: 98.9736304 + +- temperature: 770.0000000 + free_energy: -98.2855193 + entropy: 228.2165837 + heat_capacity: 98.9777540 + +- temperature: 772.0000000 + free_energy: -98.7422093 + entropy: 228.4733408 + heat_capacity: 98.9818459 + +- temperature: 774.0000000 + free_energy: -99.1994122 + entropy: 228.7294441 + heat_capacity: 98.9859065 + +- temperature: 776.0000000 + free_energy: -99.6571267 + entropy: 228.9848970 + heat_capacity: 98.9899359 + +- temperature: 778.0000000 + free_energy: -100.1153514 + entropy: 229.2397026 + heat_capacity: 98.9939346 + +- temperature: 780.0000000 + free_energy: -100.5740850 + entropy: 229.4938643 + heat_capacity: 98.9979028 + +- temperature: 782.0000000 + free_energy: -101.0333264 + entropy: 229.7473852 + heat_capacity: 99.0018408 + +- temperature: 784.0000000 + free_energy: -101.4930742 + entropy: 230.0002686 + heat_capacity: 99.0057490 + +- temperature: 786.0000000 + free_energy: -101.9533270 + entropy: 230.2525177 + heat_capacity: 99.0096277 + +- temperature: 788.0000000 + free_energy: -102.4140838 + entropy: 230.5041355 + heat_capacity: 99.0134771 + +- temperature: 790.0000000 + free_energy: -102.8753432 + entropy: 230.7551252 + heat_capacity: 99.0172976 + +- temperature: 792.0000000 + free_energy: -103.3371039 + entropy: 231.0054899 + heat_capacity: 99.0210894 + +- temperature: 794.0000000 + free_energy: -103.7993647 + entropy: 231.2552327 + heat_capacity: 99.0248528 + +- temperature: 796.0000000 + free_energy: -104.2621244 + entropy: 231.5043567 + heat_capacity: 99.0285881 + +- temperature: 798.0000000 + free_energy: -104.7253817 + entropy: 231.7528648 + heat_capacity: 99.0322955 + +- temperature: 800.0000000 + free_energy: -105.1891355 + entropy: 232.0007602 + heat_capacity: 99.0359755 + +- temperature: 802.0000000 + free_energy: -105.6533844 + entropy: 232.2480457 + heat_capacity: 99.0396281 + +- temperature: 804.0000000 + free_energy: -106.1181272 + entropy: 232.4947244 + heat_capacity: 99.0432537 + +- temperature: 806.0000000 + free_energy: -106.5833629 + entropy: 232.7407992 + heat_capacity: 99.0468526 + +- temperature: 808.0000000 + free_energy: -107.0490900 + entropy: 232.9862730 + heat_capacity: 99.0504251 + +- temperature: 810.0000000 + free_energy: -107.5153076 + entropy: 233.2311488 + heat_capacity: 99.0539713 + +- temperature: 812.0000000 + free_energy: -107.9820142 + entropy: 233.4754294 + heat_capacity: 99.0574915 + +- temperature: 814.0000000 + free_energy: -108.4492089 + entropy: 233.7191177 + heat_capacity: 99.0609860 + +- temperature: 816.0000000 + free_energy: -108.9168903 + entropy: 233.9622165 + heat_capacity: 99.0644551 + +- temperature: 818.0000000 + free_energy: -109.3850574 + entropy: 234.2047287 + heat_capacity: 99.0678989 + +- temperature: 820.0000000 + free_energy: -109.8537088 + entropy: 234.4466570 + heat_capacity: 99.0713178 + +- temperature: 822.0000000 + free_energy: -110.3228436 + entropy: 234.6880043 + heat_capacity: 99.0747119 + +- temperature: 824.0000000 + free_energy: -110.7924605 + entropy: 234.9287733 + heat_capacity: 99.0780815 + +- temperature: 826.0000000 + free_energy: -111.2625583 + entropy: 235.1689668 + heat_capacity: 99.0814269 + +- temperature: 828.0000000 + free_energy: -111.7331360 + entropy: 235.4085875 + heat_capacity: 99.0847482 + +- temperature: 830.0000000 + free_energy: -112.2041923 + entropy: 235.6476380 + heat_capacity: 99.0880457 + +- temperature: 832.0000000 + free_energy: -112.6757261 + entropy: 235.8861211 + heat_capacity: 99.0913197 + +- temperature: 834.0000000 + free_energy: -113.1477364 + entropy: 236.1240395 + heat_capacity: 99.0945703 + +- temperature: 836.0000000 + free_energy: -113.6202219 + entropy: 236.3613957 + heat_capacity: 99.0977978 + +- temperature: 838.0000000 + free_energy: -114.0931816 + entropy: 236.5981925 + heat_capacity: 99.1010023 + +- temperature: 840.0000000 + free_energy: -114.5666143 + entropy: 236.8344324 + heat_capacity: 99.1041842 + +- temperature: 842.0000000 + free_energy: -115.0405189 + entropy: 237.0701180 + heat_capacity: 99.1073436 + +- temperature: 844.0000000 + free_energy: -115.5148944 + entropy: 237.3052520 + heat_capacity: 99.1104807 + +- temperature: 846.0000000 + free_energy: -115.9897396 + entropy: 237.5398368 + heat_capacity: 99.1135958 + +- temperature: 848.0000000 + free_energy: -116.4650534 + entropy: 237.7738750 + heat_capacity: 99.1166890 + +- temperature: 850.0000000 + free_energy: -116.9408347 + entropy: 238.0073692 + heat_capacity: 99.1197605 + +- temperature: 852.0000000 + free_energy: -117.4170825 + entropy: 238.2403218 + heat_capacity: 99.1228106 + +- temperature: 854.0000000 + free_energy: -117.8937957 + entropy: 238.4727353 + heat_capacity: 99.1258394 + +- temperature: 856.0000000 + free_energy: -118.3709731 + entropy: 238.7046122 + heat_capacity: 99.1288472 + +- temperature: 858.0000000 + free_energy: -118.8486137 + entropy: 238.9359550 + heat_capacity: 99.1318341 + +- temperature: 860.0000000 + free_energy: -119.3267166 + entropy: 239.1667661 + heat_capacity: 99.1348004 + +- temperature: 862.0000000 + free_energy: -119.8052805 + entropy: 239.3970479 + heat_capacity: 99.1377462 + +- temperature: 864.0000000 + free_energy: -120.2843044 + entropy: 239.6268029 + heat_capacity: 99.1406716 + +- temperature: 866.0000000 + free_energy: -120.7637873 + entropy: 239.8560333 + heat_capacity: 99.1435770 + +- temperature: 868.0000000 + free_energy: -121.2437282 + entropy: 240.0847417 + heat_capacity: 99.1464625 + +- temperature: 870.0000000 + free_energy: -121.7241259 + entropy: 240.3129302 + heat_capacity: 99.1493282 + +- temperature: 872.0000000 + free_energy: -122.2049796 + entropy: 240.5406014 + heat_capacity: 99.1521743 + +- temperature: 874.0000000 + free_energy: -122.6862880 + entropy: 240.7677575 + heat_capacity: 99.1550011 + +- temperature: 876.0000000 + free_energy: -123.1680502 + entropy: 240.9944008 + heat_capacity: 99.1578086 + +- temperature: 878.0000000 + free_energy: -123.6502653 + entropy: 241.2205337 + heat_capacity: 99.1605971 + +- temperature: 880.0000000 + free_energy: -124.1329320 + entropy: 241.4461583 + heat_capacity: 99.1633668 + +- temperature: 882.0000000 + free_energy: -124.6160496 + entropy: 241.6712770 + heat_capacity: 99.1661177 + +- temperature: 884.0000000 + free_energy: -125.0996168 + entropy: 241.8958920 + heat_capacity: 99.1688502 + +- temperature: 886.0000000 + free_energy: -125.5836328 + entropy: 242.1200056 + heat_capacity: 99.1715642 + +- temperature: 888.0000000 + free_energy: -126.0680965 + entropy: 242.3436199 + heat_capacity: 99.1742601 + +- temperature: 890.0000000 + free_energy: -126.5530069 + entropy: 242.5667372 + heat_capacity: 99.1769379 + +- temperature: 892.0000000 + free_energy: -127.0383631 + entropy: 242.7893597 + heat_capacity: 99.1795979 + +- temperature: 894.0000000 + free_energy: -127.5241641 + entropy: 243.0114895 + heat_capacity: 99.1822401 + +- temperature: 896.0000000 + free_energy: -128.0104088 + entropy: 243.2331288 + heat_capacity: 99.1848648 + +- temperature: 898.0000000 + free_energy: -128.4970962 + entropy: 243.4542798 + heat_capacity: 99.1874721 + +- temperature: 900.0000000 + free_energy: -128.9842256 + entropy: 243.6749445 + heat_capacity: 99.1900621 + +- temperature: 902.0000000 + free_energy: -129.4717957 + entropy: 243.8951252 + heat_capacity: 99.1926350 + +- temperature: 904.0000000 + free_energy: -129.9598057 + entropy: 244.1148239 + heat_capacity: 99.1951910 + +- temperature: 906.0000000 + free_energy: -130.4482547 + entropy: 244.3340427 + heat_capacity: 99.1977302 + +- temperature: 908.0000000 + free_energy: -130.9371416 + entropy: 244.5527836 + heat_capacity: 99.2002527 + +- temperature: 910.0000000 + free_energy: -131.4264655 + entropy: 244.7710489 + heat_capacity: 99.2027587 + +- temperature: 912.0000000 + free_energy: -131.9162255 + entropy: 244.9888404 + heat_capacity: 99.2052483 + +- temperature: 914.0000000 + free_energy: -132.4064205 + entropy: 245.2061603 + heat_capacity: 99.2077218 + +- temperature: 916.0000000 + free_energy: -132.8970498 + entropy: 245.4230105 + heat_capacity: 99.2101791 + +- temperature: 918.0000000 + free_energy: -133.3881123 + entropy: 245.6393932 + heat_capacity: 99.2126205 + +- temperature: 920.0000000 + free_energy: -133.8796071 + entropy: 245.8553102 + heat_capacity: 99.2150460 + +- temperature: 922.0000000 + free_energy: -134.3715332 + entropy: 246.0707636 + heat_capacity: 99.2174560 + +- temperature: 924.0000000 + free_energy: -134.8638898 + entropy: 246.2857553 + heat_capacity: 99.2198503 + +- temperature: 926.0000000 + free_energy: -135.3566759 + entropy: 246.5002874 + heat_capacity: 99.2222293 + +- temperature: 928.0000000 + free_energy: -135.8498906 + entropy: 246.7143617 + heat_capacity: 99.2245930 + +- temperature: 930.0000000 + free_energy: -136.3435331 + entropy: 246.9279803 + heat_capacity: 99.2269415 + +- temperature: 932.0000000 + free_energy: -136.8376023 + entropy: 247.1411449 + heat_capacity: 99.2292751 + +- temperature: 934.0000000 + free_energy: -137.3320973 + entropy: 247.3538576 + heat_capacity: 99.2315937 + +- temperature: 936.0000000 + free_energy: -137.8270174 + entropy: 247.5661203 + heat_capacity: 99.2338976 + +- temperature: 938.0000000 + free_energy: -138.3223615 + entropy: 247.7779347 + heat_capacity: 99.2361868 + +- temperature: 940.0000000 + free_energy: -138.8181288 + entropy: 247.9893029 + heat_capacity: 99.2384616 + +- temperature: 942.0000000 + free_energy: -139.3143184 + entropy: 248.2002267 + heat_capacity: 99.2407219 + +- temperature: 944.0000000 + free_energy: -139.8109294 + entropy: 248.4107079 + heat_capacity: 99.2429680 + +- temperature: 946.0000000 + free_energy: -140.3079610 + entropy: 248.6207483 + heat_capacity: 99.2452000 + +- temperature: 948.0000000 + free_energy: -140.8054121 + entropy: 248.8303499 + heat_capacity: 99.2474179 + +- temperature: 950.0000000 + free_energy: -141.3032821 + entropy: 249.0395144 + heat_capacity: 99.2496218 + +- temperature: 952.0000000 + free_energy: -141.8015699 + entropy: 249.2482437 + heat_capacity: 99.2518120 + +- temperature: 954.0000000 + free_energy: -142.3002748 + entropy: 249.4565394 + heat_capacity: 99.2539886 + +- temperature: 956.0000000 + free_energy: -142.7993958 + entropy: 249.6644035 + heat_capacity: 99.2561515 + +- temperature: 958.0000000 + free_energy: -143.2989321 + entropy: 249.8718377 + heat_capacity: 99.2583010 + +- temperature: 960.0000000 + free_energy: -143.7988828 + entropy: 250.0788438 + heat_capacity: 99.2604371 + +- temperature: 962.0000000 + free_energy: -144.2992472 + entropy: 250.2854235 + heat_capacity: 99.2625600 + +- temperature: 964.0000000 + free_energy: -144.8000243 + entropy: 250.4915785 + heat_capacity: 99.2646698 + +- temperature: 966.0000000 + free_energy: -145.3012132 + entropy: 250.6973106 + heat_capacity: 99.2667666 + +- temperature: 968.0000000 + free_energy: -145.8028132 + entropy: 250.9026216 + heat_capacity: 99.2688504 + +- temperature: 970.0000000 + free_energy: -146.3048234 + entropy: 251.1075131 + heat_capacity: 99.2709215 + +- temperature: 972.0000000 + free_energy: -146.8072430 + entropy: 251.3119868 + heat_capacity: 99.2729798 + +- temperature: 974.0000000 + free_energy: -147.3100711 + entropy: 251.5160444 + heat_capacity: 99.2750256 + +- temperature: 976.0000000 + free_energy: -147.8133069 + entropy: 251.7196877 + heat_capacity: 99.2770588 + +- temperature: 978.0000000 + free_energy: -148.3169496 + entropy: 251.9229182 + heat_capacity: 99.2790797 + +- temperature: 980.0000000 + free_energy: -148.8209983 + entropy: 252.1257376 + heat_capacity: 99.2810882 + +- temperature: 982.0000000 + free_energy: -149.3254522 + entropy: 252.3281476 + heat_capacity: 99.2830846 + +- temperature: 984.0000000 + free_energy: -149.8303106 + entropy: 252.5301499 + heat_capacity: 99.2850689 + +- temperature: 986.0000000 + free_energy: -150.3355726 + entropy: 252.7317460 + heat_capacity: 99.2870411 + +- temperature: 988.0000000 + free_energy: -150.8412373 + entropy: 252.9329376 + heat_capacity: 99.2890015 + +- temperature: 990.0000000 + free_energy: -151.3473041 + entropy: 253.1337263 + heat_capacity: 99.2909501 + +- temperature: 992.0000000 + free_energy: -151.8537720 + entropy: 253.3341137 + heat_capacity: 99.2928869 + +- temperature: 994.0000000 + free_energy: -152.3606402 + entropy: 253.5341014 + heat_capacity: 99.2948122 + +- temperature: 996.0000000 + free_energy: -152.8679081 + entropy: 253.7336910 + heat_capacity: 99.2967259 + +- temperature: 998.0000000 + free_energy: -153.3755747 + entropy: 253.9328840 + heat_capacity: 99.2986281 + +- temperature: 1000.0000000 + free_energy: -153.8836394 + entropy: 254.1316820 + heat_capacity: 99.3005191 + +- temperature: 1002.0000000 + free_energy: -154.3921012 + entropy: 254.3300865 + heat_capacity: 99.3023988 + +- temperature: 1004.0000000 + free_energy: -154.9009595 + entropy: 254.5280992 + heat_capacity: 99.3042673 + +- temperature: 1006.0000000 + free_energy: -155.4102133 + entropy: 254.7257216 + heat_capacity: 99.3061247 + +- temperature: 1008.0000000 + free_energy: -155.9198621 + entropy: 254.9229551 + heat_capacity: 99.3079712 + +- temperature: 1010.0000000 + free_energy: -156.4299049 + entropy: 255.1198013 + heat_capacity: 99.3098067 + +- temperature: 1012.0000000 + free_energy: -156.9403410 + entropy: 255.3162618 + heat_capacity: 99.3116314 + +- temperature: 1014.0000000 + free_energy: -157.4511697 + entropy: 255.5123379 + heat_capacity: 99.3134454 + +- temperature: 1016.0000000 + free_energy: -157.9623901 + entropy: 255.7080313 + heat_capacity: 99.3152488 + +- temperature: 1018.0000000 + free_energy: -158.4740016 + entropy: 255.9033433 + heat_capacity: 99.3170415 + +- temperature: 1020.0000000 + free_energy: -158.9860033 + entropy: 256.0982756 + heat_capacity: 99.3188238 + +- temperature: 1022.0000000 + free_energy: -159.4983944 + entropy: 256.2928294 + heat_capacity: 99.3205957 + +- temperature: 1024.0000000 + free_energy: -160.0111743 + entropy: 256.4870064 + heat_capacity: 99.3223573 + +- temperature: 1026.0000000 + free_energy: -160.5243422 + entropy: 256.6808079 + heat_capacity: 99.3241086 + +- temperature: 1028.0000000 + free_energy: -161.0378973 + entropy: 256.8742353 + heat_capacity: 99.3258498 + +- temperature: 1030.0000000 + free_energy: -161.5518389 + entropy: 257.0672902 + heat_capacity: 99.3275809 + +- temperature: 1032.0000000 + free_energy: -162.0661662 + entropy: 257.2599740 + heat_capacity: 99.3293020 + +- temperature: 1034.0000000 + free_energy: -162.5808785 + entropy: 257.4522880 + heat_capacity: 99.3310131 + +- temperature: 1036.0000000 + free_energy: -163.0959751 + entropy: 257.6442337 + heat_capacity: 99.3327144 + +- temperature: 1038.0000000 + free_energy: -163.6114552 + entropy: 257.8358125 + heat_capacity: 99.3344060 + +- temperature: 1040.0000000 + free_energy: -164.1273181 + entropy: 258.0270257 + heat_capacity: 99.3360878 + +- temperature: 1042.0000000 + free_energy: -164.6435631 + entropy: 258.2178748 + heat_capacity: 99.3377600 + +- temperature: 1044.0000000 + free_energy: -165.1601894 + entropy: 258.4083611 + heat_capacity: 99.3394226 + +- temperature: 1046.0000000 + free_energy: -165.6771963 + entropy: 258.5984861 + heat_capacity: 99.3410758 + +- temperature: 1048.0000000 + free_energy: -166.1945831 + entropy: 258.7882510 + heat_capacity: 99.3427195 + +- temperature: 1050.0000000 + free_energy: -166.7123491 + entropy: 258.9776572 + heat_capacity: 99.3443539 + +- temperature: 1052.0000000 + free_energy: -167.2304935 + entropy: 259.1667061 + heat_capacity: 99.3459790 + +- temperature: 1054.0000000 + free_energy: -167.7490156 + entropy: 259.3553990 + heat_capacity: 99.3475950 + +- temperature: 1056.0000000 + free_energy: -168.2679148 + entropy: 259.5437373 + heat_capacity: 99.3492018 + +- temperature: 1058.0000000 + free_energy: -168.7871904 + entropy: 259.7317222 + heat_capacity: 99.3507995 + +- temperature: 1060.0000000 + free_energy: -169.3068415 + entropy: 259.9193551 + heat_capacity: 99.3523883 + +- temperature: 1062.0000000 + free_energy: -169.8268675 + entropy: 260.1066373 + heat_capacity: 99.3539681 + +- temperature: 1064.0000000 + free_energy: -170.3472678 + entropy: 260.2935701 + heat_capacity: 99.3555390 + +- temperature: 1066.0000000 + free_energy: -170.8680416 + entropy: 260.4801548 + heat_capacity: 99.3571012 + +- temperature: 1068.0000000 + free_energy: -171.3891882 + entropy: 260.6663927 + heat_capacity: 99.3586546 + +- temperature: 1070.0000000 + free_energy: -171.9107069 + entropy: 260.8522850 + heat_capacity: 99.3601994 + +- temperature: 1072.0000000 + free_energy: -172.4325971 + entropy: 261.0378331 + heat_capacity: 99.3617356 + +- temperature: 1074.0000000 + free_energy: -172.9548580 + entropy: 261.2230382 + heat_capacity: 99.3632632 + +- temperature: 1076.0000000 + free_energy: -173.4774890 + entropy: 261.4079015 + heat_capacity: 99.3647824 + +- temperature: 1078.0000000 + free_energy: -174.0004894 + entropy: 261.5924244 + heat_capacity: 99.3662932 + +- temperature: 1080.0000000 + free_energy: -174.5238585 + entropy: 261.7766080 + heat_capacity: 99.3677956 + +- temperature: 1082.0000000 + free_energy: -175.0475956 + entropy: 261.9604537 + heat_capacity: 99.3692897 + +- temperature: 1084.0000000 + free_energy: -175.5717001 + entropy: 262.1439626 + heat_capacity: 99.3707756 + +- temperature: 1086.0000000 + free_energy: -176.0961713 + entropy: 262.3271359 + heat_capacity: 99.3722533 + +- temperature: 1088.0000000 + free_energy: -176.6210084 + entropy: 262.5099750 + heat_capacity: 99.3737229 + +- temperature: 1090.0000000 + free_energy: -177.1462109 + entropy: 262.6924809 + heat_capacity: 99.3751845 + +- temperature: 1092.0000000 + free_energy: -177.6717781 + entropy: 262.8746549 + heat_capacity: 99.3766381 + +- temperature: 1094.0000000 + free_energy: -178.1977093 + entropy: 263.0564983 + heat_capacity: 99.3780838 + +- temperature: 1096.0000000 + free_energy: -178.7240039 + entropy: 263.2380121 + heat_capacity: 99.3795215 + +- temperature: 1098.0000000 + free_energy: -179.2506612 + entropy: 263.4191977 + heat_capacity: 99.3809515 + +- temperature: 1100.0000000 + free_energy: -179.7776805 + entropy: 263.6000561 + heat_capacity: 99.3823737 + +- temperature: 1102.0000000 + free_energy: -180.3050612 + entropy: 263.7805885 + heat_capacity: 99.3837882 + +- temperature: 1104.0000000 + free_energy: -180.8328026 + entropy: 263.9607962 + heat_capacity: 99.3851951 + +- temperature: 1106.0000000 + free_energy: -181.3609041 + entropy: 264.1406802 + heat_capacity: 99.3865944 + +- temperature: 1108.0000000 + free_energy: -181.8893651 + entropy: 264.3202417 + heat_capacity: 99.3879861 + +- temperature: 1110.0000000 + free_energy: -182.4181849 + entropy: 264.4994820 + heat_capacity: 99.3893703 + +- temperature: 1112.0000000 + free_energy: -182.9473628 + entropy: 264.6784020 + heat_capacity: 99.3907471 + +- temperature: 1114.0000000 + free_energy: -183.4768983 + entropy: 264.8570030 + heat_capacity: 99.3921166 + +- temperature: 1116.0000000 + free_energy: -184.0067906 + entropy: 265.0352861 + heat_capacity: 99.3934787 + +- temperature: 1118.0000000 + free_energy: -184.5370392 + entropy: 265.2132524 + heat_capacity: 99.3948335 + +- temperature: 1120.0000000 + free_energy: -185.0676434 + entropy: 265.3909031 + heat_capacity: 99.3961811 + +- temperature: 1122.0000000 + free_energy: -185.5986026 + entropy: 265.5682391 + heat_capacity: 99.3975216 + +- temperature: 1124.0000000 + free_energy: -186.1299162 + entropy: 265.7452618 + heat_capacity: 99.3988549 + +- temperature: 1126.0000000 + free_energy: -186.6615835 + entropy: 265.9219721 + heat_capacity: 99.4001811 + +- temperature: 1128.0000000 + free_energy: -187.1936039 + entropy: 266.0983711 + heat_capacity: 99.4015004 + +- temperature: 1130.0000000 + free_energy: -187.7259767 + entropy: 266.2744600 + heat_capacity: 99.4028126 + +- temperature: 1132.0000000 + free_energy: -188.2587015 + entropy: 266.4502399 + heat_capacity: 99.4041180 + +- temperature: 1134.0000000 + free_energy: -188.7917775 + entropy: 266.6257117 + heat_capacity: 99.4054164 + +- temperature: 1136.0000000 + free_energy: -189.3252041 + entropy: 266.8008766 + heat_capacity: 99.4067081 + +- temperature: 1138.0000000 + free_energy: -189.8589808 + entropy: 266.9757357 + heat_capacity: 99.4079929 + +- temperature: 1140.0000000 + free_energy: -190.3931069 + entropy: 267.1502899 + heat_capacity: 99.4092711 + +- temperature: 1142.0000000 + free_energy: -190.9275817 + entropy: 267.3245405 + heat_capacity: 99.4105425 + +- temperature: 1144.0000000 + free_energy: -191.4624048 + entropy: 267.4984883 + heat_capacity: 99.4118073 + +- temperature: 1146.0000000 + free_energy: -191.9975755 + entropy: 267.6721346 + heat_capacity: 99.4130656 + +- temperature: 1148.0000000 + free_energy: -192.5330932 + entropy: 267.8454802 + heat_capacity: 99.4143173 + +- temperature: 1150.0000000 + free_energy: -193.0689572 + entropy: 268.0185263 + heat_capacity: 99.4155624 + +- temperature: 1152.0000000 + free_energy: -193.6051671 + entropy: 268.1912738 + heat_capacity: 99.4168012 + +- temperature: 1154.0000000 + free_energy: -194.1417221 + entropy: 268.3637238 + heat_capacity: 99.4180335 + +- temperature: 1156.0000000 + free_energy: -194.6786218 + entropy: 268.5358774 + heat_capacity: 99.4192594 + +- temperature: 1158.0000000 + free_energy: -195.2158654 + entropy: 268.7077354 + heat_capacity: 99.4204791 + +- temperature: 1160.0000000 + free_energy: -195.7534525 + entropy: 268.8792990 + heat_capacity: 99.4216924 + +- temperature: 1162.0000000 + free_energy: -196.2913824 + entropy: 269.0505692 + heat_capacity: 99.4228995 + +- temperature: 1164.0000000 + free_energy: -196.8296546 + entropy: 269.2215469 + heat_capacity: 99.4241005 + +- temperature: 1166.0000000 + free_energy: -197.3682684 + entropy: 269.3922331 + heat_capacity: 99.4252952 + +- temperature: 1168.0000000 + free_energy: -197.9072233 + entropy: 269.5626288 + heat_capacity: 99.4264839 + +- temperature: 1170.0000000 + free_energy: -198.4465187 + entropy: 269.7327351 + heat_capacity: 99.4276665 + +- temperature: 1172.0000000 + free_energy: -198.9861541 + entropy: 269.9025528 + heat_capacity: 99.4288431 + +- temperature: 1174.0000000 + free_energy: -199.5261288 + entropy: 270.0720830 + heat_capacity: 99.4300136 + +- temperature: 1176.0000000 + free_energy: -200.0664422 + entropy: 270.2413266 + heat_capacity: 99.4311783 + +- temperature: 1178.0000000 + free_energy: -200.6070939 + entropy: 270.4102846 + heat_capacity: 99.4323370 + +- temperature: 1180.0000000 + free_energy: -201.1480832 + entropy: 270.5789580 + heat_capacity: 99.4334899 + +- temperature: 1182.0000000 + free_energy: -201.6894095 + entropy: 270.7473476 + heat_capacity: 99.4346369 + +- temperature: 1184.0000000 + free_energy: -202.2310724 + entropy: 270.9154545 + heat_capacity: 99.4357782 + +- temperature: 1186.0000000 + free_energy: -202.7730712 + entropy: 271.0832796 + heat_capacity: 99.4369137 + +- temperature: 1188.0000000 + free_energy: -203.3154053 + entropy: 271.2508238 + heat_capacity: 99.4380435 + +- temperature: 1190.0000000 + free_energy: -203.8580743 + entropy: 271.4180881 + heat_capacity: 99.4391676 + +- temperature: 1192.0000000 + free_energy: -204.4010775 + entropy: 271.5850734 + heat_capacity: 99.4402861 + +- temperature: 1194.0000000 + free_energy: -204.9444144 + entropy: 271.7517807 + heat_capacity: 99.4413990 + +- temperature: 1196.0000000 + free_energy: -205.4880844 + entropy: 271.9182108 + heat_capacity: 99.4425063 + +- temperature: 1198.0000000 + free_energy: -206.0320870 + entropy: 272.0843646 + heat_capacity: 99.4436082 + +- temperature: 1200.0000000 + free_energy: -206.5764217 + entropy: 272.2502431 + heat_capacity: 99.4447045 + +- temperature: 1202.0000000 + free_energy: -207.1210878 + entropy: 272.4158473 + heat_capacity: 99.4457954 + +- temperature: 1204.0000000 + free_energy: -207.6660849 + entropy: 272.5811779 + heat_capacity: 99.4468809 + +- temperature: 1206.0000000 + free_energy: -208.2114124 + entropy: 272.7462359 + heat_capacity: 99.4479610 + +- temperature: 1208.0000000 + free_energy: -208.7570697 + entropy: 272.9110222 + heat_capacity: 99.4490357 + +- temperature: 1210.0000000 + free_energy: -209.3030563 + entropy: 273.0755376 + heat_capacity: 99.4501052 + +- temperature: 1212.0000000 + free_energy: -209.8493716 + entropy: 273.2397831 + heat_capacity: 99.4511693 + +- temperature: 1214.0000000 + free_energy: -210.3960152 + entropy: 273.4037596 + heat_capacity: 99.4522283 + +- temperature: 1216.0000000 + free_energy: -210.9429865 + entropy: 273.5674679 + heat_capacity: 99.4532820 + +- temperature: 1218.0000000 + free_energy: -211.4902849 + entropy: 273.7309088 + heat_capacity: 99.4543306 + +- temperature: 1220.0000000 + free_energy: -212.0379099 + entropy: 273.8940834 + heat_capacity: 99.4553740 + +- temperature: 1222.0000000 + free_energy: -212.5858611 + entropy: 274.0569923 + heat_capacity: 99.4564124 + +- temperature: 1224.0000000 + free_energy: -213.1341377 + entropy: 274.2196366 + heat_capacity: 99.4574456 + +- temperature: 1226.0000000 + free_energy: -213.6827394 + entropy: 274.3820169 + heat_capacity: 99.4584739 + +- temperature: 1228.0000000 + free_energy: -214.2316656 + entropy: 274.5441343 + heat_capacity: 99.4594971 + +- temperature: 1230.0000000 + free_energy: -214.7809158 + entropy: 274.7059895 + heat_capacity: 99.4605154 + +- temperature: 1232.0000000 + free_energy: -215.3304894 + entropy: 274.8675834 + heat_capacity: 99.4615287 + +- temperature: 1234.0000000 + free_energy: -215.8803860 + entropy: 275.0289168 + heat_capacity: 99.4625371 + +- temperature: 1236.0000000 + free_energy: -216.4306049 + entropy: 275.1899906 + heat_capacity: 99.4635406 + +- temperature: 1238.0000000 + free_energy: -216.9811457 + entropy: 275.3508056 + heat_capacity: 99.4645393 + +- temperature: 1240.0000000 + free_energy: -217.5320080 + entropy: 275.5113626 + heat_capacity: 99.4655332 + +- temperature: 1242.0000000 + free_energy: -218.0831910 + entropy: 275.6716624 + heat_capacity: 99.4665223 + +- temperature: 1244.0000000 + free_energy: -218.6346944 + entropy: 275.8317059 + heat_capacity: 99.4675067 + +- temperature: 1246.0000000 + free_energy: -219.1865177 + entropy: 275.9914939 + heat_capacity: 99.4684863 + +- temperature: 1248.0000000 + free_energy: -219.7386602 + entropy: 276.1510272 + heat_capacity: 99.4694612 + +- temperature: 1250.0000000 + free_energy: -220.2911216 + entropy: 276.3103066 + heat_capacity: 99.4704315 + +- temperature: 1252.0000000 + free_energy: -220.8439013 + entropy: 276.4693328 + heat_capacity: 99.4713972 + +- temperature: 1254.0000000 + free_energy: -221.3969988 + entropy: 276.6281068 + heat_capacity: 99.4723582 + +- temperature: 1256.0000000 + free_energy: -221.9504136 + entropy: 276.7866293 + heat_capacity: 99.4733147 + +- temperature: 1258.0000000 + free_energy: -222.5041451 + entropy: 276.9449011 + heat_capacity: 99.4742666 + +- temperature: 1260.0000000 + free_energy: -223.0581930 + entropy: 277.1029229 + heat_capacity: 99.4752140 + +- temperature: 1262.0000000 + free_energy: -223.6125567 + entropy: 277.2606957 + heat_capacity: 99.4761570 + +- temperature: 1264.0000000 + free_energy: -224.1672356 + entropy: 277.4182200 + heat_capacity: 99.4770954 + +- temperature: 1266.0000000 + free_energy: -224.7222294 + entropy: 277.5754969 + heat_capacity: 99.4780295 + +- temperature: 1268.0000000 + free_energy: -225.2775374 + entropy: 277.7325269 + heat_capacity: 99.4789591 + +- temperature: 1270.0000000 + free_energy: -225.8331593 + entropy: 277.8893109 + heat_capacity: 99.4798844 + +- temperature: 1272.0000000 + free_energy: -226.3890945 + entropy: 278.0458496 + heat_capacity: 99.4808053 + +- temperature: 1274.0000000 + free_energy: -226.9453426 + entropy: 278.2021438 + heat_capacity: 99.4817219 + +- temperature: 1276.0000000 + free_energy: -227.5019029 + entropy: 278.3581943 + heat_capacity: 99.4826342 + +- temperature: 1278.0000000 + free_energy: -228.0587752 + entropy: 278.5140019 + heat_capacity: 99.4835423 + +- temperature: 1280.0000000 + free_energy: -228.6159588 + entropy: 278.6695672 + heat_capacity: 99.4844461 + +- temperature: 1282.0000000 + free_energy: -229.1734533 + entropy: 278.8248910 + heat_capacity: 99.4853456 + +- temperature: 1284.0000000 + free_energy: -229.7312582 + entropy: 278.9799741 + heat_capacity: 99.4862410 + +- temperature: 1286.0000000 + free_energy: -230.2893730 + entropy: 279.1348173 + heat_capacity: 99.4871323 + +- temperature: 1288.0000000 + free_energy: -230.8477973 + entropy: 279.2894211 + heat_capacity: 99.4880194 + +- temperature: 1290.0000000 + free_energy: -231.4065305 + entropy: 279.4437865 + heat_capacity: 99.4889024 + +- temperature: 1292.0000000 + free_energy: -231.9655723 + entropy: 279.5979141 + heat_capacity: 99.4897813 + +- temperature: 1294.0000000 + free_energy: -232.5249220 + entropy: 279.7518046 + heat_capacity: 99.4906561 + +- temperature: 1296.0000000 + free_energy: -233.0845793 + entropy: 279.9054589 + heat_capacity: 99.4915269 + +- temperature: 1298.0000000 + free_energy: -233.6445437 + entropy: 280.0588775 + heat_capacity: 99.4923937 + +- temperature: 1300.0000000 + free_energy: -234.2048147 + entropy: 280.2120612 + heat_capacity: 99.4932566 + +- temperature: 1302.0000000 + free_energy: -234.7653918 + entropy: 280.3650108 + heat_capacity: 99.4941154 + +- temperature: 1304.0000000 + free_energy: -235.3262746 + entropy: 280.5177270 + heat_capacity: 99.4949703 + +- temperature: 1306.0000000 + free_energy: -235.8874626 + entropy: 280.6702104 + heat_capacity: 99.4958214 + +- temperature: 1308.0000000 + free_energy: -236.4489553 + entropy: 280.8224617 + heat_capacity: 99.4966685 + +- temperature: 1310.0000000 + free_energy: -237.0107522 + entropy: 280.9744818 + heat_capacity: 99.4975117 + +- temperature: 1312.0000000 + free_energy: -237.5728530 + entropy: 281.1262712 + heat_capacity: 99.4983511 + +- temperature: 1314.0000000 + free_energy: -238.1352572 + entropy: 281.2778306 + heat_capacity: 99.4991867 + +- temperature: 1316.0000000 + free_energy: -238.6979642 + entropy: 281.4291608 + heat_capacity: 99.5000185 + +- temperature: 1318.0000000 + free_energy: -239.2609737 + entropy: 281.5802625 + heat_capacity: 99.5008466 + +- temperature: 1320.0000000 + free_energy: -239.8242851 + entropy: 281.7311363 + heat_capacity: 99.5016708 + +- temperature: 1322.0000000 + free_energy: -240.3878981 + entropy: 281.8817830 + heat_capacity: 99.5024914 + +- temperature: 1324.0000000 + free_energy: -240.9518121 + entropy: 282.0322031 + heat_capacity: 99.5033082 + +- temperature: 1326.0000000 + free_energy: -241.5160267 + entropy: 282.1823974 + heat_capacity: 99.5041214 + +- temperature: 1328.0000000 + free_energy: -242.0805415 + entropy: 282.3323666 + heat_capacity: 99.5049309 + +- temperature: 1330.0000000 + free_energy: -242.6453560 + entropy: 282.4821113 + heat_capacity: 99.5057367 + +- temperature: 1332.0000000 + free_energy: -243.2104698 + entropy: 282.6316322 + heat_capacity: 99.5065390 + +- temperature: 1334.0000000 + free_energy: -243.7758824 + entropy: 282.7809299 + heat_capacity: 99.5073376 + +- temperature: 1336.0000000 + free_energy: -244.3415934 + entropy: 282.9300052 + heat_capacity: 99.5081327 + +- temperature: 1338.0000000 + free_energy: -244.9076023 + entropy: 283.0788587 + heat_capacity: 99.5089242 + +- temperature: 1340.0000000 + free_energy: -245.4739087 + entropy: 283.2274910 + heat_capacity: 99.5097122 + +- temperature: 1342.0000000 + free_energy: -246.0405121 + entropy: 283.3759028 + heat_capacity: 99.5104967 + +- temperature: 1344.0000000 + free_energy: -246.6074121 + entropy: 283.5240948 + heat_capacity: 99.5112777 + +- temperature: 1346.0000000 + free_energy: -247.1746083 + entropy: 283.6720676 + heat_capacity: 99.5120552 + +- temperature: 1348.0000000 + free_energy: -247.7421003 + entropy: 283.8198218 + heat_capacity: 99.5128293 + +- temperature: 1350.0000000 + free_energy: -248.3098875 + entropy: 283.9673581 + heat_capacity: 99.5136000 + +- temperature: 1352.0000000 + free_energy: -248.8779696 + entropy: 284.1146771 + heat_capacity: 99.5143672 + +- temperature: 1354.0000000 + free_energy: -249.4463461 + entropy: 284.2617795 + heat_capacity: 99.5151311 + +- temperature: 1356.0000000 + free_energy: -250.0150165 + entropy: 284.4086659 + heat_capacity: 99.5158915 + +- temperature: 1358.0000000 + free_energy: -250.5839806 + entropy: 284.5553369 + heat_capacity: 99.5166487 + +- temperature: 1360.0000000 + free_energy: -251.1532377 + entropy: 284.7017932 + heat_capacity: 99.5174025 + +- temperature: 1362.0000000 + free_energy: -251.7227876 + entropy: 284.8480354 + heat_capacity: 99.5181530 + +- temperature: 1364.0000000 + free_energy: -252.2926297 + entropy: 284.9940640 + heat_capacity: 99.5189002 + +- temperature: 1366.0000000 + free_energy: -252.8627637 + entropy: 285.1398798 + heat_capacity: 99.5196441 + +- temperature: 1368.0000000 + free_energy: -253.4331891 + entropy: 285.2854834 + heat_capacity: 99.5203848 + +- temperature: 1370.0000000 + free_energy: -254.0039055 + entropy: 285.4308753 + heat_capacity: 99.5211223 + +- temperature: 1372.0000000 + free_energy: -254.5749125 + entropy: 285.5760562 + heat_capacity: 99.5218565 + +- temperature: 1374.0000000 + free_energy: -255.1462096 + entropy: 285.7210267 + heat_capacity: 99.5225876 + +- temperature: 1376.0000000 + free_energy: -255.7177964 + entropy: 285.8657874 + heat_capacity: 99.5233154 + +- temperature: 1378.0000000 + free_energy: -256.2896726 + entropy: 286.0103389 + heat_capacity: 99.5240401 + +- temperature: 1380.0000000 + free_energy: -256.8618377 + entropy: 286.1546818 + heat_capacity: 99.5247617 + +- temperature: 1382.0000000 + free_energy: -257.4342912 + entropy: 286.2988166 + heat_capacity: 99.5254802 + +- temperature: 1384.0000000 + free_energy: -258.0070328 + entropy: 286.4427441 + heat_capacity: 99.5261955 + +- temperature: 1386.0000000 + free_energy: -258.5800620 + entropy: 286.5864648 + heat_capacity: 99.5269078 + +- temperature: 1388.0000000 + free_energy: -259.1533785 + entropy: 286.7299793 + heat_capacity: 99.5276169 + +- temperature: 1390.0000000 + free_energy: -259.7269818 + entropy: 286.8732881 + heat_capacity: 99.5283231 + +- temperature: 1392.0000000 + free_energy: -260.3008715 + entropy: 287.0163919 + heat_capacity: 99.5290262 + +- temperature: 1394.0000000 + free_energy: -260.8750472 + entropy: 287.1592912 + heat_capacity: 99.5297263 + +- temperature: 1396.0000000 + free_energy: -261.4495086 + entropy: 287.3019867 + heat_capacity: 99.5304234 + +- temperature: 1398.0000000 + free_energy: -262.0242551 + entropy: 287.4444789 + heat_capacity: 99.5311175 + +- temperature: 1400.0000000 + free_energy: -262.5992863 + entropy: 287.5867684 + heat_capacity: 99.5318086 + +- temperature: 1402.0000000 + free_energy: -263.1746020 + entropy: 287.7288557 + heat_capacity: 99.5324968 + +- temperature: 1404.0000000 + free_energy: -263.7502016 + entropy: 287.8707414 + heat_capacity: 99.5331821 + +- temperature: 1406.0000000 + free_energy: -264.3260848 + entropy: 288.0124262 + heat_capacity: 99.5338644 + +- temperature: 1408.0000000 + free_energy: -264.9022512 + entropy: 288.1539105 + heat_capacity: 99.5345439 + +- temperature: 1410.0000000 + free_energy: -265.4787003 + entropy: 288.2951950 + heat_capacity: 99.5352205 + +- temperature: 1412.0000000 + free_energy: -266.0554318 + entropy: 288.4362801 + heat_capacity: 99.5358942 + +- temperature: 1414.0000000 + free_energy: -266.6324453 + entropy: 288.5771665 + heat_capacity: 99.5365650 + +- temperature: 1416.0000000 + free_energy: -267.2097404 + entropy: 288.7178548 + heat_capacity: 99.5372330 + +- temperature: 1418.0000000 + free_energy: -267.7873166 + entropy: 288.8583453 + heat_capacity: 99.5378982 + +- temperature: 1420.0000000 + free_energy: -268.3651736 + entropy: 288.9986389 + heat_capacity: 99.5385606 + +- temperature: 1422.0000000 + free_energy: -268.9433110 + entropy: 289.1387358 + heat_capacity: 99.5392203 + +- temperature: 1424.0000000 + free_energy: -269.5217284 + entropy: 289.2786368 + heat_capacity: 99.5398771 + +- temperature: 1426.0000000 + free_energy: -270.1004254 + entropy: 289.4183424 + heat_capacity: 99.5405312 + +- temperature: 1428.0000000 + free_energy: -270.6794017 + entropy: 289.5578531 + heat_capacity: 99.5411826 + +- temperature: 1430.0000000 + free_energy: -271.2586567 + entropy: 289.6971694 + heat_capacity: 99.5418312 + +- temperature: 1432.0000000 + free_energy: -271.8381902 + entropy: 289.8362920 + heat_capacity: 99.5424771 + +- temperature: 1434.0000000 + free_energy: -272.4180018 + entropy: 289.9752212 + heat_capacity: 99.5431203 + +- temperature: 1436.0000000 + free_energy: -272.9980910 + entropy: 290.1139578 + heat_capacity: 99.5437609 + +- temperature: 1438.0000000 + free_energy: -273.5784575 + entropy: 290.2525021 + heat_capacity: 99.5443988 + +- temperature: 1440.0000000 + free_energy: -274.1591009 + entropy: 290.3908547 + heat_capacity: 99.5450340 + +- temperature: 1442.0000000 + free_energy: -274.7400208 + entropy: 290.5290162 + heat_capacity: 99.5456666 + +- temperature: 1444.0000000 + free_energy: -275.3212168 + entropy: 290.6669871 + heat_capacity: 99.5462966 + +- temperature: 1446.0000000 + free_energy: -275.9026886 + entropy: 290.8047679 + heat_capacity: 99.5469239 + +- temperature: 1448.0000000 + free_energy: -276.4844357 + entropy: 290.9423591 + heat_capacity: 99.5475487 + +- temperature: 1450.0000000 + free_energy: -277.0664579 + entropy: 291.0797613 + heat_capacity: 99.5481709 + +- temperature: 1452.0000000 + free_energy: -277.6487547 + entropy: 291.2169750 + heat_capacity: 99.5487906 + +- temperature: 1454.0000000 + free_energy: -278.2313257 + entropy: 291.3540006 + heat_capacity: 99.5494077 + +- temperature: 1456.0000000 + free_energy: -278.8141705 + entropy: 291.4908387 + heat_capacity: 99.5500222 + +- temperature: 1458.0000000 + free_energy: -279.3972889 + entropy: 291.6274898 + heat_capacity: 99.5506343 + +- temperature: 1460.0000000 + free_energy: -279.9806804 + entropy: 291.7639545 + heat_capacity: 99.5512438 + +- temperature: 1462.0000000 + free_energy: -280.5643446 + entropy: 291.9002331 + heat_capacity: 99.5518508 + +- temperature: 1464.0000000 + free_energy: -281.1482812 + entropy: 292.0363263 + heat_capacity: 99.5524554 + +- temperature: 1466.0000000 + free_energy: -281.7324898 + entropy: 292.1722345 + heat_capacity: 99.5530575 + +- temperature: 1468.0000000 + free_energy: -282.3169700 + entropy: 292.3079583 + heat_capacity: 99.5536571 + +- temperature: 1470.0000000 + free_energy: -282.9017215 + entropy: 292.4434981 + heat_capacity: 99.5542543 + +- temperature: 1472.0000000 + free_energy: -283.4867439 + entropy: 292.5788544 + heat_capacity: 99.5548491 + +- temperature: 1474.0000000 + free_energy: -284.0720368 + entropy: 292.7140277 + heat_capacity: 99.5554414 + +- temperature: 1476.0000000 + free_energy: -284.6575999 + entropy: 292.8490186 + heat_capacity: 99.5560314 + +- temperature: 1478.0000000 + free_energy: -285.2434327 + entropy: 292.9838274 + heat_capacity: 99.5566189 + +- temperature: 1480.0000000 + free_energy: -285.8295350 + entropy: 293.1184548 + heat_capacity: 99.5572041 + +- temperature: 1482.0000000 + free_energy: -286.4159064 + entropy: 293.2529011 + heat_capacity: 99.5577869 + +- temperature: 1484.0000000 + free_energy: -287.0025465 + entropy: 293.3871669 + heat_capacity: 99.5583674 + +- temperature: 1486.0000000 + free_energy: -287.5894550 + entropy: 293.5212527 + heat_capacity: 99.5589456 + +- temperature: 1488.0000000 + free_energy: -288.1766314 + entropy: 293.6551589 + heat_capacity: 99.5595214 + +- temperature: 1490.0000000 + free_energy: -288.7640755 + entropy: 293.7888860 + heat_capacity: 99.5600949 + +- temperature: 1492.0000000 + free_energy: -289.3517868 + entropy: 293.9224344 + heat_capacity: 99.5606661 + +- temperature: 1494.0000000 + free_energy: -289.9397651 + entropy: 294.0558048 + heat_capacity: 99.5612350 + +- temperature: 1496.0000000 + free_energy: -290.5280099 + entropy: 294.1889975 + heat_capacity: 99.5618017 + +- temperature: 1498.0000000 + free_energy: -291.1165210 + entropy: 294.3220130 + heat_capacity: 99.5623661 + +- temperature: 1500.0000000 + free_energy: -291.7052979 + entropy: 294.4548517 + heat_capacity: 99.5629282 + +- temperature: 1502.0000000 + free_energy: -292.2943403 + entropy: 294.5875143 + heat_capacity: 99.5634881 + +- temperature: 1504.0000000 + free_energy: -292.8836478 + entropy: 294.7200010 + heat_capacity: 99.5640457 + +- temperature: 1506.0000000 + free_energy: -293.4732202 + entropy: 294.8523124 + heat_capacity: 99.5646012 + +- temperature: 1508.0000000 + free_energy: -294.0630570 + entropy: 294.9844490 + heat_capacity: 99.5651544 + +- temperature: 1510.0000000 + free_energy: -294.6531578 + entropy: 295.1164111 + heat_capacity: 99.5657055 + +- temperature: 1512.0000000 + free_energy: -295.2435225 + entropy: 295.2481993 + heat_capacity: 99.5662544 + +- temperature: 1514.0000000 + free_energy: -295.8341505 + entropy: 295.3798141 + heat_capacity: 99.5668011 + +- temperature: 1516.0000000 + free_energy: -296.4250416 + entropy: 295.5112558 + heat_capacity: 99.5673456 + +- temperature: 1518.0000000 + free_energy: -297.0161954 + entropy: 295.6425249 + heat_capacity: 99.5678880 + +- temperature: 1520.0000000 + free_energy: -297.6076116 + entropy: 295.7736219 + heat_capacity: 99.5684283 + +- temperature: 1522.0000000 + free_energy: -298.1992898 + entropy: 295.9045472 + heat_capacity: 99.5689664 + +- temperature: 1524.0000000 + free_energy: -298.7912297 + entropy: 296.0353013 + heat_capacity: 99.5695025 + +- temperature: 1526.0000000 + free_energy: -299.3834309 + entropy: 296.1658846 + heat_capacity: 99.5700364 + +- temperature: 1528.0000000 + free_energy: -299.9758931 + entropy: 296.2962976 + heat_capacity: 99.5705682 + +- temperature: 1530.0000000 + free_energy: -300.5686160 + entropy: 296.4265407 + heat_capacity: 99.5710980 + +- temperature: 1532.0000000 + free_energy: -301.1615992 + entropy: 296.5566144 + heat_capacity: 99.5716257 + +- temperature: 1534.0000000 + free_energy: -301.7548423 + entropy: 296.6865190 + heat_capacity: 99.5721513 + +- temperature: 1536.0000000 + free_energy: -302.3483451 + entropy: 296.8162551 + heat_capacity: 99.5726749 + +- temperature: 1538.0000000 + free_energy: -302.9421072 + entropy: 296.9458230 + heat_capacity: 99.5731965 + +- temperature: 1540.0000000 + free_energy: -303.5361283 + entropy: 297.0752232 + heat_capacity: 99.5737160 + +- temperature: 1542.0000000 + free_energy: -304.1304080 + entropy: 297.2044562 + heat_capacity: 99.5742335 + +- temperature: 1544.0000000 + free_energy: -304.7249460 + entropy: 297.3335223 + heat_capacity: 99.5747490 + +- temperature: 1546.0000000 + free_energy: -305.3197420 + entropy: 297.4624220 + heat_capacity: 99.5752625 + +- temperature: 1548.0000000 + free_energy: -305.9147956 + entropy: 297.5911557 + heat_capacity: 99.5757740 + +- temperature: 1550.0000000 + free_energy: -306.5101065 + entropy: 297.7197239 + heat_capacity: 99.5762836 + +- temperature: 1552.0000000 + free_energy: -307.1056744 + entropy: 297.8481269 + heat_capacity: 99.5767911 + +- temperature: 1554.0000000 + free_energy: -307.7014989 + entropy: 297.9763652 + heat_capacity: 99.5772968 + +- temperature: 1556.0000000 + free_energy: -308.2975797 + entropy: 298.1044393 + heat_capacity: 99.5778005 + +- temperature: 1558.0000000 + free_energy: -308.8939165 + entropy: 298.2323494 + heat_capacity: 99.5783022 + +- temperature: 1560.0000000 + free_energy: -309.4905090 + entropy: 298.3600961 + heat_capacity: 99.5788020 + +- temperature: 1562.0000000 + free_energy: -310.0873568 + entropy: 298.4876798 + heat_capacity: 99.5792999 + +- temperature: 1564.0000000 + free_energy: -310.6844596 + entropy: 298.6151009 + heat_capacity: 99.5797959 + +- temperature: 1566.0000000 + free_energy: -311.2818171 + entropy: 298.7423597 + heat_capacity: 99.5802901 + +- temperature: 1568.0000000 + free_energy: -311.8794290 + entropy: 298.8694568 + heat_capacity: 99.5807823 + +- temperature: 1570.0000000 + free_energy: -312.4772948 + entropy: 298.9963925 + heat_capacity: 99.5812726 + +- temperature: 1572.0000000 + free_energy: -313.0754144 + entropy: 299.1231672 + heat_capacity: 99.5817611 + +- temperature: 1574.0000000 + free_energy: -313.6737874 + entropy: 299.2497813 + heat_capacity: 99.5822477 + +- temperature: 1576.0000000 + free_energy: -314.2724134 + entropy: 299.3762353 + heat_capacity: 99.5827325 + +- temperature: 1578.0000000 + free_energy: -314.8712922 + entropy: 299.5025295 + heat_capacity: 99.5832154 + +- temperature: 1580.0000000 + free_energy: -315.4704235 + entropy: 299.6286644 + heat_capacity: 99.5836966 + +- temperature: 1582.0000000 + free_energy: -316.0698068 + entropy: 299.7546403 + heat_capacity: 99.5841758 + +- temperature: 1584.0000000 + free_energy: -316.6694419 + entropy: 299.8804576 + heat_capacity: 99.5846533 + +- temperature: 1586.0000000 + free_energy: -317.2693285 + entropy: 300.0061168 + heat_capacity: 99.5851290 + +- temperature: 1588.0000000 + free_energy: -317.8694663 + entropy: 300.1316182 + heat_capacity: 99.5856029 + +- temperature: 1590.0000000 + free_energy: -318.4698549 + entropy: 300.2569623 + heat_capacity: 99.5860750 + +- temperature: 1592.0000000 + free_energy: -319.0704940 + entropy: 300.3821494 + heat_capacity: 99.5865453 + +- temperature: 1594.0000000 + free_energy: -319.6713834 + entropy: 300.5071799 + heat_capacity: 99.5870139 + +- temperature: 1596.0000000 + free_energy: -320.2725226 + entropy: 300.6320542 + heat_capacity: 99.5874807 + +- temperature: 1598.0000000 + free_energy: -320.8739115 + entropy: 300.7567727 + heat_capacity: 99.5879457 + +- temperature: 1600.0000000 + free_energy: -321.4755496 + entropy: 300.8813358 + heat_capacity: 99.5884091 + +- temperature: 1602.0000000 + free_energy: -322.0774367 + entropy: 301.0057438 + heat_capacity: 99.5888706 + +- temperature: 1604.0000000 + free_energy: -322.6795725 + entropy: 301.1299972 + heat_capacity: 99.5893305 + +- temperature: 1606.0000000 + free_energy: -323.2819566 + entropy: 301.2540964 + heat_capacity: 99.5897887 + +- temperature: 1608.0000000 + free_energy: -323.8845888 + entropy: 301.3780417 + heat_capacity: 99.5902451 + +- temperature: 1610.0000000 + free_energy: -324.4874687 + entropy: 301.5018335 + heat_capacity: 99.5906999 + +- temperature: 1612.0000000 + free_energy: -325.0905960 + entropy: 301.6254721 + heat_capacity: 99.5911529 + +- temperature: 1614.0000000 + free_energy: -325.6939705 + entropy: 301.7489580 + heat_capacity: 99.5916043 + +- temperature: 1616.0000000 + free_energy: -326.2975917 + entropy: 301.8722916 + heat_capacity: 99.5920540 + +- temperature: 1618.0000000 + free_energy: -326.9014595 + entropy: 301.9954731 + heat_capacity: 99.5925021 + +- temperature: 1620.0000000 + free_energy: -327.5055735 + entropy: 302.1185031 + heat_capacity: 99.5929485 + +- temperature: 1622.0000000 + free_energy: -328.1099334 + entropy: 302.2413818 + heat_capacity: 99.5933932 + +- temperature: 1624.0000000 + free_energy: -328.7145390 + entropy: 302.3641096 + heat_capacity: 99.5938363 + +- temperature: 1626.0000000 + free_energy: -329.3193898 + entropy: 302.4866869 + heat_capacity: 99.5942778 + +- temperature: 1628.0000000 + free_energy: -329.9244856 + entropy: 302.6091141 + heat_capacity: 99.5947176 + +- temperature: 1630.0000000 + free_energy: -330.5298261 + entropy: 302.7313915 + heat_capacity: 99.5951559 + +- temperature: 1632.0000000 + free_energy: -331.1354111 + entropy: 302.8535195 + heat_capacity: 99.5955925 + +- temperature: 1634.0000000 + free_energy: -331.7412401 + entropy: 302.9754985 + heat_capacity: 99.5960275 + +- temperature: 1636.0000000 + free_energy: -332.3473130 + entropy: 303.0973288 + heat_capacity: 99.5964610 + +- temperature: 1638.0000000 + free_energy: -332.9536293 + entropy: 303.2190107 + heat_capacity: 99.5968928 + +- temperature: 1640.0000000 + free_energy: -333.5601889 + entropy: 303.3405447 + heat_capacity: 99.5973231 + +- temperature: 1642.0000000 + free_energy: -334.1669914 + entropy: 303.4619311 + heat_capacity: 99.5977518 + +- temperature: 1644.0000000 + free_energy: -334.7740365 + entropy: 303.5831703 + heat_capacity: 99.5981790 + +- temperature: 1646.0000000 + free_energy: -335.3813240 + entropy: 303.7042626 + heat_capacity: 99.5986046 + +- temperature: 1648.0000000 + free_energy: -335.9888535 + entropy: 303.8252084 + heat_capacity: 99.5990286 + +- temperature: 1650.0000000 + free_energy: -336.5966247 + entropy: 303.9460079 + heat_capacity: 99.5994511 + +- temperature: 1652.0000000 + free_energy: -337.2046374 + entropy: 304.0666617 + heat_capacity: 99.5998721 + +- temperature: 1654.0000000 + free_energy: -337.8128913 + entropy: 304.1871700 + heat_capacity: 99.6002916 + +- temperature: 1656.0000000 + free_energy: -338.4213860 + entropy: 304.3075331 + heat_capacity: 99.6007095 + +- temperature: 1658.0000000 + free_energy: -339.0301213 + entropy: 304.4277515 + heat_capacity: 99.6011260 + +- temperature: 1660.0000000 + free_energy: -339.6390969 + entropy: 304.5478255 + heat_capacity: 99.6015409 + +- temperature: 1662.0000000 + free_energy: -340.2483125 + entropy: 304.6677553 + heat_capacity: 99.6019543 + +- temperature: 1664.0000000 + free_energy: -340.8577678 + entropy: 304.7875415 + heat_capacity: 99.6023663 + +- temperature: 1666.0000000 + free_energy: -341.4674626 + entropy: 304.9071842 + heat_capacity: 99.6027767 + +- temperature: 1668.0000000 + free_energy: -342.0773965 + entropy: 305.0266839 + heat_capacity: 99.6031857 + +- temperature: 1670.0000000 + free_energy: -342.6875692 + entropy: 305.1460409 + heat_capacity: 99.6035933 + +- temperature: 1672.0000000 + free_energy: -343.2979805 + entropy: 305.2652555 + heat_capacity: 99.6039994 + +- temperature: 1674.0000000 + free_energy: -343.9086302 + entropy: 305.3843281 + heat_capacity: 99.6044040 + +- temperature: 1676.0000000 + free_energy: -344.5195178 + entropy: 305.5032590 + heat_capacity: 99.6048072 + +- temperature: 1678.0000000 + free_energy: -345.1306431 + entropy: 305.6220485 + heat_capacity: 99.6052089 + +- temperature: 1680.0000000 + free_energy: -345.7420059 + entropy: 305.7406970 + heat_capacity: 99.6056092 + +- temperature: 1682.0000000 + free_energy: -346.3536058 + entropy: 305.8592048 + heat_capacity: 99.6060081 + +- temperature: 1684.0000000 + free_energy: -346.9654426 + entropy: 305.9775723 + heat_capacity: 99.6064056 + +- temperature: 1686.0000000 + free_energy: -347.5775160 + entropy: 306.0957997 + heat_capacity: 99.6068016 + +- temperature: 1688.0000000 + free_energy: -348.1898257 + entropy: 306.2138875 + heat_capacity: 99.6071963 + +- temperature: 1690.0000000 + free_energy: -348.8023714 + entropy: 306.3318358 + heat_capacity: 99.6075895 + +- temperature: 1692.0000000 + free_energy: -349.4151529 + entropy: 306.4496452 + heat_capacity: 99.6079814 + +- temperature: 1694.0000000 + free_energy: -350.0281699 + entropy: 306.5673158 + heat_capacity: 99.6083719 + +- temperature: 1696.0000000 + free_energy: -350.6414221 + entropy: 306.6848480 + heat_capacity: 99.6087610 + +- temperature: 1698.0000000 + free_energy: -351.2549092 + entropy: 306.8022422 + heat_capacity: 99.6091487 + +- temperature: 1700.0000000 + free_energy: -351.8686310 + entropy: 306.9194987 + heat_capacity: 99.6095350 + +- temperature: 1702.0000000 + free_energy: -352.4825871 + entropy: 307.0366177 + heat_capacity: 99.6099200 + +- temperature: 1704.0000000 + free_energy: -353.0967774 + entropy: 307.1535997 + heat_capacity: 99.6103037 + +- temperature: 1706.0000000 + free_energy: -353.7112014 + entropy: 307.2704448 + heat_capacity: 99.6106860 + +- temperature: 1708.0000000 + free_energy: -354.3258591 + entropy: 307.3871535 + heat_capacity: 99.6110670 + +- temperature: 1710.0000000 + free_energy: -354.9407500 + entropy: 307.5037261 + heat_capacity: 99.6114466 + +- temperature: 1712.0000000 + free_energy: -355.5558739 + entropy: 307.6201629 + heat_capacity: 99.6118249 + +- temperature: 1714.0000000 + free_energy: -356.1712305 + entropy: 307.7364641 + heat_capacity: 99.6122019 + +- temperature: 1716.0000000 + free_energy: -356.7868196 + entropy: 307.8526302 + heat_capacity: 99.6125775 + +- temperature: 1718.0000000 + free_energy: -357.4026410 + entropy: 307.9686614 + heat_capacity: 99.6129519 + +- temperature: 1720.0000000 + free_energy: -358.0186942 + entropy: 308.0845580 + heat_capacity: 99.6133250 + +- temperature: 1722.0000000 + free_energy: -358.6349791 + entropy: 308.2003204 + heat_capacity: 99.6136967 + +- temperature: 1724.0000000 + free_energy: -359.2514954 + entropy: 308.3159488 + heat_capacity: 99.6140672 + +- temperature: 1726.0000000 + free_energy: -359.8682428 + entropy: 308.4314436 + heat_capacity: 99.6144364 + +- temperature: 1728.0000000 + free_energy: -360.4852211 + entropy: 308.5468051 + heat_capacity: 99.6148043 + +- temperature: 1730.0000000 + free_energy: -361.1024299 + entropy: 308.6620335 + heat_capacity: 99.6151709 + +- temperature: 1732.0000000 + free_energy: -361.7198691 + entropy: 308.7771293 + heat_capacity: 99.6155363 + +- temperature: 1734.0000000 + free_energy: -362.3375384 + entropy: 308.8920926 + heat_capacity: 99.6159004 + +- temperature: 1736.0000000 + free_energy: -362.9554374 + entropy: 309.0069239 + heat_capacity: 99.6162632 + +- temperature: 1738.0000000 + free_energy: -363.5735660 + entropy: 309.1216233 + heat_capacity: 99.6166248 + +- temperature: 1740.0000000 + free_energy: -364.1919238 + entropy: 309.2361912 + heat_capacity: 99.6169852 + +- temperature: 1742.0000000 + free_energy: -364.8105107 + entropy: 309.3506279 + heat_capacity: 99.6173443 + +- temperature: 1744.0000000 + free_energy: -365.4293262 + entropy: 309.4649338 + heat_capacity: 99.6177022 + +- temperature: 1746.0000000 + free_energy: -366.0483703 + entropy: 309.5791090 + heat_capacity: 99.6180588 + +- temperature: 1748.0000000 + free_energy: -366.6676426 + entropy: 309.6931539 + heat_capacity: 99.6184143 + +- temperature: 1750.0000000 + free_energy: -367.2871428 + entropy: 309.8070689 + heat_capacity: 99.6187685 + +- temperature: 1752.0000000 + free_energy: -367.9068708 + entropy: 309.9208541 + heat_capacity: 99.6191215 + +- temperature: 1754.0000000 + free_energy: -368.5268262 + entropy: 310.0345099 + heat_capacity: 99.6194733 + +- temperature: 1756.0000000 + free_energy: -369.1470087 + entropy: 310.1480366 + heat_capacity: 99.6198239 + +- temperature: 1758.0000000 + free_energy: -369.7674182 + entropy: 310.2614344 + heat_capacity: 99.6201733 + +- temperature: 1760.0000000 + free_energy: -370.3880544 + entropy: 310.3747037 + heat_capacity: 99.6205215 + +- temperature: 1762.0000000 + free_energy: -371.0089170 + entropy: 310.4878448 + heat_capacity: 99.6208686 + +- temperature: 1764.0000000 + free_energy: -371.6300057 + entropy: 310.6008579 + heat_capacity: 99.6212144 + +- temperature: 1766.0000000 + free_energy: -372.2513203 + entropy: 310.7137433 + heat_capacity: 99.6215591 + +- temperature: 1768.0000000 + free_energy: -372.8728606 + entropy: 310.8265014 + heat_capacity: 99.6219026 + +- temperature: 1770.0000000 + free_energy: -373.4946262 + entropy: 310.9391323 + heat_capacity: 99.6222450 + +- temperature: 1772.0000000 + free_energy: -374.1166170 + entropy: 311.0516365 + heat_capacity: 99.6225862 + +- temperature: 1774.0000000 + free_energy: -374.7388327 + entropy: 311.1640141 + heat_capacity: 99.6229262 + +- temperature: 1776.0000000 + free_energy: -375.3612730 + entropy: 311.2762655 + heat_capacity: 99.6232652 + +- temperature: 1778.0000000 + free_energy: -375.9839377 + entropy: 311.3883909 + heat_capacity: 99.6236029 + +- temperature: 1780.0000000 + free_energy: -376.6068265 + entropy: 311.5003907 + heat_capacity: 99.6239395 + +- temperature: 1782.0000000 + free_energy: -377.2299391 + entropy: 311.6122651 + heat_capacity: 99.6242750 + +- temperature: 1784.0000000 + free_energy: -377.8532754 + entropy: 311.7240143 + heat_capacity: 99.6246094 + +- temperature: 1786.0000000 + free_energy: -378.4768351 + entropy: 311.8356387 + heat_capacity: 99.6249427 + +- temperature: 1788.0000000 + free_energy: -379.1006179 + entropy: 311.9471386 + heat_capacity: 99.6252748 + +- temperature: 1790.0000000 + free_energy: -379.7246236 + entropy: 312.0585141 + heat_capacity: 99.6256058 + +- temperature: 1792.0000000 + free_energy: -380.3488519 + entropy: 312.1697657 + heat_capacity: 99.6259357 + +- temperature: 1794.0000000 + free_energy: -380.9733026 + entropy: 312.2808935 + heat_capacity: 99.6262645 + +- temperature: 1796.0000000 + free_energy: -381.5979754 + entropy: 312.3918979 + heat_capacity: 99.6265923 + +- temperature: 1798.0000000 + free_energy: -382.2228701 + entropy: 312.5027791 + heat_capacity: 99.6269189 + +- temperature: 1800.0000000 + free_energy: -382.8479864 + entropy: 312.6135374 + heat_capacity: 99.6272444 + +- temperature: 1802.0000000 + free_energy: -383.4733241 + entropy: 312.7241731 + heat_capacity: 99.6275689 + +- temperature: 1804.0000000 + free_energy: -384.0988830 + entropy: 312.8346864 + heat_capacity: 99.6278923 + +- temperature: 1806.0000000 + free_energy: -384.7246628 + entropy: 312.9450776 + heat_capacity: 99.6282146 + +- temperature: 1808.0000000 + free_energy: -385.3506632 + entropy: 313.0553470 + heat_capacity: 99.6285358 + +- temperature: 1810.0000000 + free_energy: -385.9768841 + entropy: 313.1654948 + heat_capacity: 99.6288560 + +- temperature: 1812.0000000 + free_energy: -386.6033251 + entropy: 313.2755214 + heat_capacity: 99.6291751 + +- temperature: 1814.0000000 + free_energy: -387.2299861 + entropy: 313.3854269 + heat_capacity: 99.6294932 + +- temperature: 1816.0000000 + free_energy: -387.8568668 + entropy: 313.4952116 + heat_capacity: 99.6298102 + +- temperature: 1818.0000000 + free_energy: -388.4839669 + entropy: 313.6048759 + heat_capacity: 99.6301262 + +- temperature: 1820.0000000 + free_energy: -389.1112862 + entropy: 313.7144199 + heat_capacity: 99.6304411 + +- temperature: 1822.0000000 + free_energy: -389.7388245 + entropy: 313.8238440 + heat_capacity: 99.6307551 + +- temperature: 1824.0000000 + free_energy: -390.3665815 + entropy: 313.9331483 + heat_capacity: 99.6310679 + +- temperature: 1826.0000000 + free_energy: -390.9945570 + entropy: 314.0423332 + heat_capacity: 99.6313798 + +- temperature: 1828.0000000 + free_energy: -391.6227507 + entropy: 314.1513990 + heat_capacity: 99.6316906 + +- temperature: 1830.0000000 + free_energy: -392.2511625 + entropy: 314.2603458 + heat_capacity: 99.6320004 + +- temperature: 1832.0000000 + free_energy: -392.8797921 + entropy: 314.3691739 + heat_capacity: 99.6323092 + +- temperature: 1834.0000000 + free_energy: -393.5086391 + entropy: 314.4778837 + heat_capacity: 99.6326170 + +- temperature: 1836.0000000 + free_energy: -394.1377035 + entropy: 314.5864752 + heat_capacity: 99.6329238 + +- temperature: 1838.0000000 + free_energy: -394.7669850 + entropy: 314.6949489 + heat_capacity: 99.6332296 + +- temperature: 1840.0000000 + free_energy: -395.3964832 + entropy: 314.8033050 + heat_capacity: 99.6335343 + +- temperature: 1842.0000000 + free_energy: -396.0261981 + entropy: 314.9115437 + heat_capacity: 99.6338381 + +- temperature: 1844.0000000 + free_energy: -396.6561293 + entropy: 315.0196652 + heat_capacity: 99.6341410 + +- temperature: 1846.0000000 + free_energy: -397.2862767 + entropy: 315.1276699 + heat_capacity: 99.6344428 + +- temperature: 1848.0000000 + free_energy: -397.9166399 + entropy: 315.2355579 + heat_capacity: 99.6347436 + +- temperature: 1850.0000000 + free_energy: -398.5472188 + entropy: 315.3433296 + heat_capacity: 99.6350435 + +- temperature: 1852.0000000 + free_energy: -399.1780132 + entropy: 315.4509851 + heat_capacity: 99.6353424 + +- temperature: 1854.0000000 + free_energy: -399.8090227 + entropy: 315.5585248 + heat_capacity: 99.6356404 + +- temperature: 1856.0000000 + free_energy: -400.4402472 + entropy: 315.6659488 + heat_capacity: 99.6359374 + +- temperature: 1858.0000000 + free_energy: -401.0716864 + entropy: 315.7732575 + heat_capacity: 99.6362334 + +- temperature: 1860.0000000 + free_energy: -401.7033401 + entropy: 315.8804510 + heat_capacity: 99.6365285 + +- temperature: 1862.0000000 + free_energy: -402.3352081 + entropy: 315.9875297 + heat_capacity: 99.6368226 + +- temperature: 1864.0000000 + free_energy: -402.9672902 + entropy: 316.0944937 + heat_capacity: 99.6371158 + +- temperature: 1866.0000000 + free_energy: -403.5995860 + entropy: 316.2013433 + heat_capacity: 99.6374080 + +- temperature: 1868.0000000 + free_energy: -404.2320955 + entropy: 316.3080788 + heat_capacity: 99.6376993 + +- temperature: 1870.0000000 + free_energy: -404.8648183 + entropy: 316.4147003 + heat_capacity: 99.6379897 + +- temperature: 1872.0000000 + free_energy: -405.4977542 + entropy: 316.5212082 + heat_capacity: 99.6382791 + +- temperature: 1874.0000000 + free_energy: -406.1309030 + entropy: 316.6276027 + heat_capacity: 99.6385676 + +- temperature: 1876.0000000 + free_energy: -406.7642645 + entropy: 316.7338840 + heat_capacity: 99.6388552 + +- temperature: 1878.0000000 + free_energy: -407.3978385 + entropy: 316.8400524 + heat_capacity: 99.6391419 + +- temperature: 1880.0000000 + free_energy: -408.0316247 + entropy: 316.9461080 + heat_capacity: 99.6394276 + +- temperature: 1882.0000000 + free_energy: -408.6656229 + entropy: 317.0520512 + heat_capacity: 99.6397125 + +- temperature: 1884.0000000 + free_energy: -409.2998328 + entropy: 317.1578822 + heat_capacity: 99.6399965 + +- temperature: 1886.0000000 + free_energy: -409.9342543 + entropy: 317.2636012 + heat_capacity: 99.6402795 + +- temperature: 1888.0000000 + free_energy: -410.5688871 + entropy: 317.3692085 + heat_capacity: 99.6405616 + +- temperature: 1890.0000000 + free_energy: -411.2037311 + entropy: 317.4747042 + heat_capacity: 99.6408429 + +- temperature: 1892.0000000 + free_energy: -411.8387859 + entropy: 317.5800886 + heat_capacity: 99.6411233 + +- temperature: 1894.0000000 + free_energy: -412.4740513 + entropy: 317.6853620 + heat_capacity: 99.6414027 + +- temperature: 1896.0000000 + free_energy: -413.1095273 + entropy: 317.7905246 + heat_capacity: 99.6416813 + +- temperature: 1898.0000000 + free_energy: -413.7452134 + entropy: 317.8955766 + heat_capacity: 99.6419591 + +- temperature: 1900.0000000 + free_energy: -414.3811095 + entropy: 318.0005183 + heat_capacity: 99.6422359 + +- temperature: 1902.0000000 + free_energy: -415.0172154 + entropy: 318.1053498 + heat_capacity: 99.6425119 + +- temperature: 1904.0000000 + free_energy: -415.6535308 + entropy: 318.2100715 + heat_capacity: 99.6427870 + +- temperature: 1906.0000000 + free_energy: -416.2900556 + entropy: 318.3146835 + heat_capacity: 99.6430612 + +- temperature: 1908.0000000 + free_energy: -416.9267895 + entropy: 318.4191861 + heat_capacity: 99.6433346 + +- temperature: 1910.0000000 + free_energy: -417.5637323 + entropy: 318.5235794 + heat_capacity: 99.6436071 + +- temperature: 1912.0000000 + free_energy: -418.2008837 + entropy: 318.6278638 + heat_capacity: 99.6438788 + +- temperature: 1914.0000000 + free_energy: -418.8382436 + entropy: 318.7320395 + heat_capacity: 99.6441496 + +- temperature: 1916.0000000 + free_energy: -419.4758118 + entropy: 318.8361067 + heat_capacity: 99.6444196 + +- temperature: 1918.0000000 + free_energy: -420.1135880 + entropy: 318.9400655 + heat_capacity: 99.6446887 + +- temperature: 1920.0000000 + free_energy: -420.7515720 + entropy: 319.0439163 + heat_capacity: 99.6449570 + +- temperature: 1922.0000000 + free_energy: -421.3897636 + entropy: 319.1476593 + heat_capacity: 99.6452244 + +- temperature: 1924.0000000 + free_energy: -422.0281626 + entropy: 319.2512946 + heat_capacity: 99.6454911 + +- temperature: 1926.0000000 + free_energy: -422.6667687 + entropy: 319.3548225 + heat_capacity: 99.6457568 + +- temperature: 1928.0000000 + free_energy: -423.3055818 + entropy: 319.4582433 + heat_capacity: 99.6460218 + +- temperature: 1930.0000000 + free_energy: -423.9446016 + entropy: 319.5615571 + heat_capacity: 99.6462860 + +- temperature: 1932.0000000 + free_energy: -424.5838279 + entropy: 319.6647641 + heat_capacity: 99.6465493 + +- temperature: 1934.0000000 + free_energy: -425.2232606 + entropy: 319.7678647 + heat_capacity: 99.6468118 + +- temperature: 1936.0000000 + free_energy: -425.8628993 + entropy: 319.8708590 + heat_capacity: 99.6470735 + +- temperature: 1938.0000000 + free_energy: -426.5027439 + entropy: 319.9737472 + heat_capacity: 99.6473344 + +- temperature: 1940.0000000 + free_energy: -427.1427942 + entropy: 320.0765295 + heat_capacity: 99.6475945 + +- temperature: 1942.0000000 + free_energy: -427.7830500 + entropy: 320.1792062 + heat_capacity: 99.6478537 + +- temperature: 1944.0000000 + free_energy: -428.4235110 + entropy: 320.2817775 + heat_capacity: 99.6481122 + +- temperature: 1946.0000000 + free_energy: -429.0641770 + entropy: 320.3842435 + heat_capacity: 99.6483699 + +- temperature: 1948.0000000 + free_energy: -429.7050479 + entropy: 320.4866046 + heat_capacity: 99.6486268 + +- temperature: 1950.0000000 + free_energy: -430.3461234 + entropy: 320.5888609 + heat_capacity: 99.6488829 + +- temperature: 1952.0000000 + free_energy: -430.9874033 + entropy: 320.6910126 + heat_capacity: 99.6491382 + +- temperature: 1954.0000000 + free_energy: -431.6288874 + entropy: 320.7930600 + heat_capacity: 99.6493928 + +- temperature: 1956.0000000 + free_energy: -432.2705754 + entropy: 320.8950033 + heat_capacity: 99.6496465 + +- temperature: 1958.0000000 + free_energy: -432.9124673 + entropy: 320.9968426 + heat_capacity: 99.6498995 + +- temperature: 1960.0000000 + free_energy: -433.5545627 + entropy: 321.0985782 + heat_capacity: 99.6501517 + +- temperature: 1962.0000000 + free_energy: -434.1968615 + entropy: 321.2002103 + heat_capacity: 99.6504032 + +- temperature: 1964.0000000 + free_energy: -434.8393635 + entropy: 321.3017391 + heat_capacity: 99.6506538 + +- temperature: 1966.0000000 + free_energy: -435.4820684 + entropy: 321.4031649 + heat_capacity: 99.6509037 + +- temperature: 1968.0000000 + free_energy: -436.1249761 + entropy: 321.5044877 + heat_capacity: 99.6511529 + +- temperature: 1970.0000000 + free_energy: -436.7680863 + entropy: 321.6057079 + heat_capacity: 99.6514013 + +- temperature: 1972.0000000 + free_energy: -437.4113989 + entropy: 321.7068257 + heat_capacity: 99.6516489 + +- temperature: 1974.0000000 + free_energy: -438.0549136 + entropy: 321.8078412 + heat_capacity: 99.6518958 + +- temperature: 1976.0000000 + free_energy: -438.6986302 + entropy: 321.9087546 + heat_capacity: 99.6521419 + +- temperature: 1978.0000000 + free_energy: -439.3425485 + entropy: 322.0095662 + heat_capacity: 99.6523873 + +- temperature: 1980.0000000 + free_energy: -439.9866684 + entropy: 322.1102762 + heat_capacity: 99.6526320 + +- temperature: 1982.0000000 + free_energy: -440.6309895 + entropy: 322.2108847 + heat_capacity: 99.6528759 + +- temperature: 1984.0000000 + free_energy: -441.2755118 + entropy: 322.3113921 + heat_capacity: 99.6531191 + +- temperature: 1986.0000000 + free_energy: -441.9202350 + entropy: 322.4117984 + heat_capacity: 99.6533615 + +- temperature: 1988.0000000 + free_energy: -442.5651590 + entropy: 322.5121038 + heat_capacity: 99.6536032 + +- temperature: 1990.0000000 + free_energy: -443.2102834 + entropy: 322.6123087 + heat_capacity: 99.6538442 + +- temperature: 1992.0000000 + free_energy: -443.8556081 + entropy: 322.7124131 + heat_capacity: 99.6540844 + +- temperature: 1994.0000000 + free_energy: -444.5011330 + entropy: 322.8124174 + heat_capacity: 99.6543240 + +- temperature: 1996.0000000 + free_energy: -445.1468577 + entropy: 322.9123216 + heat_capacity: 99.6545628 + +- temperature: 1998.0000000 + free_energy: -445.7927822 + entropy: 323.0121260 + heat_capacity: 99.6548009 + +- temperature: 2000.0000000 + free_energy: -446.4389062 + entropy: 323.1118308 + heat_capacity: 99.6550383 diff --git a/tests/test_data/qha/thermal_properties.yaml-5 b/tests/test_data/qha/thermal_properties.yaml-5 new file mode 100644 index 0000000000..f46a25f671 --- /dev/null +++ b/tests/test_data/qha/thermal_properties.yaml-5 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 10.5090472 +high_T_entropy: 406.5119670 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 10.5090472 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 10.5090466 + entropy: 0.0012244 + heat_capacity: 0.0037267 + +- temperature: 4.0000000 + free_energy: 10.5090374 + entropy: 0.0097894 + heat_capacity: 0.0290181 + +- temperature: 6.0000000 + free_energy: 10.5089981 + entropy: 0.0323159 + heat_capacity: 0.0945560 + +- temperature: 8.0000000 + free_energy: 10.5088949 + entropy: 0.0746922 + heat_capacity: 0.2165734 + +- temperature: 10.0000000 + free_energy: 10.5086824 + entropy: 0.1424456 + heat_capacity: 0.4116179 + +- temperature: 12.0000000 + free_energy: 10.5083043 + entropy: 0.2414094 + heat_capacity: 0.7003874 + +- temperature: 14.0000000 + free_energy: 10.5076915 + entropy: 0.3783639 + heat_capacity: 1.1094909 + +- temperature: 16.0000000 + free_energy: 10.5067603 + entropy: 0.5611777 + heat_capacity: 1.6684118 + +- temperature: 18.0000000 + free_energy: 10.5054106 + entropy: 0.7982907 + heat_capacity: 2.4033924 + +- temperature: 20.0000000 + free_energy: 10.5035255 + entropy: 1.0978287 + heat_capacity: 3.3320212 + +- temperature: 22.0000000 + free_energy: 10.5009730 + entropy: 1.4667526 + heat_capacity: 4.4607252 + +- temperature: 24.0000000 + free_energy: 10.4976087 + entropy: 1.9102894 + heat_capacity: 5.7851506 + +- temperature: 26.0000000 + free_energy: 10.4932799 + entropy: 2.4317011 + heat_capacity: 7.2923086 + +- temperature: 28.0000000 + free_energy: 10.4878290 + entropy: 3.0323263 + heat_capacity: 8.9633153 + +- temperature: 30.0000000 + free_energy: 10.4810980 + entropy: 3.7117947 + heat_capacity: 10.7759585 + +- temperature: 32.0000000 + free_energy: 10.4729305 + entropy: 4.4683220 + heat_capacity: 12.7067446 + +- temperature: 34.0000000 + free_energy: 10.4631752 + entropy: 5.2990226 + heat_capacity: 14.7323628 + +- temperature: 36.0000000 + free_energy: 10.4516874 + entropy: 6.2002012 + heat_capacity: 16.8306387 + +- temperature: 38.0000000 + free_energy: 10.4383302 + entropy: 7.1676061 + heat_capacity: 18.9810965 + +- temperature: 40.0000000 + free_energy: 10.4229759 + entropy: 8.1966389 + heat_capacity: 21.1652431 + +- temperature: 42.0000000 + free_energy: 10.4055058 + entropy: 9.2825222 + heat_capacity: 23.3666665 + +- temperature: 44.0000000 + free_energy: 10.3858111 + entropy: 10.4204295 + heat_capacity: 25.5710161 + +- temperature: 46.0000000 + free_energy: 10.3637926 + entropy: 11.6055840 + heat_capacity: 27.7659108 + +- temperature: 48.0000000 + free_energy: 10.3393604 + entropy: 12.8333312 + heat_capacity: 29.9408067 + +- temperature: 50.0000000 + free_energy: 10.3124338 + entropy: 14.0991909 + heat_capacity: 32.0868443 + +- temperature: 52.0000000 + free_energy: 10.2829411 + entropy: 15.3988930 + heat_capacity: 34.1966875 + +- temperature: 54.0000000 + free_energy: 10.2508184 + entropy: 16.7283999 + heat_capacity: 36.2643634 + +- temperature: 56.0000000 + free_energy: 10.2160101 + entropy: 18.0839199 + heat_capacity: 38.2851073 + +- temperature: 58.0000000 + free_energy: 10.1784677 + entropy: 19.4619121 + heat_capacity: 40.2552162 + +- temperature: 60.0000000 + free_energy: 10.1381497 + entropy: 20.8590864 + heat_capacity: 42.1719129 + +- temperature: 62.0000000 + free_energy: 10.0950206 + entropy: 22.2723986 + heat_capacity: 44.0332207 + +- temperature: 64.0000000 + free_energy: 10.0490512 + entropy: 23.6990429 + heat_capacity: 45.8378499 + +- temperature: 66.0000000 + free_energy: 10.0002173 + entropy: 25.1364422 + heat_capacity: 47.5850958 + +- temperature: 68.0000000 + free_energy: 9.9484998 + entropy: 26.5822365 + heat_capacity: 49.2747473 + +- temperature: 70.0000000 + free_energy: 9.8938842 + entropy: 28.0342715 + heat_capacity: 50.9070058 + +- temperature: 72.0000000 + free_energy: 9.8363599 + entropy: 29.4905852 + heat_capacity: 52.4824145 + +- temperature: 74.0000000 + free_energy: 9.7759202 + entropy: 30.9493960 + heat_capacity: 54.0017956 + +- temperature: 76.0000000 + free_energy: 9.7125617 + entropy: 32.4090899 + heat_capacity: 55.4661965 + +- temperature: 78.0000000 + free_energy: 9.6462842 + entropy: 33.8682080 + heat_capacity: 56.8768429 + +- temperature: 80.0000000 + free_energy: 9.5770902 + entropy: 35.3254355 + heat_capacity: 58.2350988 + +- temperature: 82.0000000 + free_energy: 9.5049845 + entropy: 36.7795898 + heat_capacity: 59.5424317 + +- temperature: 84.0000000 + free_energy: 9.4299746 + entropy: 38.2296101 + heat_capacity: 60.8003839 + +- temperature: 86.0000000 + free_energy: 9.3520695 + entropy: 39.6745475 + heat_capacity: 62.0105479 + +- temperature: 88.0000000 + free_energy: 9.2712803 + entropy: 41.1135556 + heat_capacity: 63.1745455 + +- temperature: 90.0000000 + free_energy: 9.1876197 + entropy: 42.5458816 + heat_capacity: 64.2940109 + +- temperature: 92.0000000 + free_energy: 9.1011017 + entropy: 43.9708583 + heat_capacity: 65.3705765 + +- temperature: 94.0000000 + free_energy: 9.0117416 + entropy: 45.3878965 + heat_capacity: 66.4058613 + +- temperature: 96.0000000 + free_energy: 8.9195558 + entropy: 46.7964781 + heat_capacity: 67.4014615 + +- temperature: 98.0000000 + free_energy: 8.8245616 + entropy: 48.1961498 + heat_capacity: 68.3589434 + +- temperature: 100.0000000 + free_energy: 8.7267774 + entropy: 49.5865168 + heat_capacity: 69.2798369 + +- temperature: 102.0000000 + free_energy: 8.6262220 + entropy: 50.9672379 + heat_capacity: 70.1656319 + +- temperature: 104.0000000 + free_energy: 8.5229150 + entropy: 52.3380202 + heat_capacity: 71.0177740 + +- temperature: 106.0000000 + free_energy: 8.4168767 + entropy: 53.6986146 + heat_capacity: 71.8376629 + +- temperature: 108.0000000 + free_energy: 8.3081275 + entropy: 55.0488118 + heat_capacity: 72.6266505 + +- temperature: 110.0000000 + free_energy: 8.1966885 + entropy: 56.3884383 + heat_capacity: 73.3860401 + +- temperature: 112.0000000 + free_energy: 8.0825809 + entropy: 57.7173531 + heat_capacity: 74.1170858 + +- temperature: 114.0000000 + free_energy: 7.9658263 + entropy: 59.0354444 + heat_capacity: 74.8209930 + +- temperature: 116.0000000 + free_energy: 7.8464464 + entropy: 60.3426268 + heat_capacity: 75.4989186 + +- temperature: 118.0000000 + free_energy: 7.7244631 + entropy: 61.6388386 + heat_capacity: 76.1519718 + +- temperature: 120.0000000 + free_energy: 7.5998984 + entropy: 62.9240395 + heat_capacity: 76.7812151 + +- temperature: 122.0000000 + free_energy: 7.4727743 + entropy: 64.1982084 + heat_capacity: 77.3876654 + +- temperature: 124.0000000 + free_energy: 7.3431129 + entropy: 65.4613414 + heat_capacity: 77.9722953 + +- temperature: 126.0000000 + free_energy: 7.2109363 + entropy: 66.7134499 + heat_capacity: 78.5360347 + +- temperature: 128.0000000 + free_energy: 7.0762664 + entropy: 67.9545594 + heat_capacity: 79.0797718 + +- temperature: 130.0000000 + free_energy: 6.9391254 + entropy: 69.1847072 + heat_capacity: 79.6043550 + +- temperature: 132.0000000 + free_energy: 6.7995349 + entropy: 70.4039420 + heat_capacity: 80.1105944 + +- temperature: 134.0000000 + free_energy: 6.6575168 + entropy: 71.6123219 + heat_capacity: 80.5992631 + +- temperature: 136.0000000 + free_energy: 6.5130928 + entropy: 72.8099138 + heat_capacity: 81.0710987 + +- temperature: 138.0000000 + free_energy: 6.3662843 + entropy: 73.9967920 + heat_capacity: 81.5268053 + +- temperature: 140.0000000 + free_energy: 6.2171127 + entropy: 75.1730376 + heat_capacity: 81.9670543 + +- temperature: 142.0000000 + free_energy: 6.0655992 + entropy: 76.3387377 + heat_capacity: 82.3924861 + +- temperature: 144.0000000 + free_energy: 5.9117647 + entropy: 77.4939842 + heat_capacity: 82.8037119 + +- temperature: 146.0000000 + free_energy: 5.7556302 + entropy: 78.6388736 + heat_capacity: 83.2013143 + +- temperature: 148.0000000 + free_energy: 5.5972161 + entropy: 79.7735063 + heat_capacity: 83.5858493 + +- temperature: 150.0000000 + free_energy: 5.4365429 + entropy: 80.8979856 + heat_capacity: 83.9578472 + +- temperature: 152.0000000 + free_energy: 5.2736308 + entropy: 82.0124180 + heat_capacity: 84.3178139 + +- temperature: 154.0000000 + free_energy: 5.1084999 + entropy: 83.1169120 + heat_capacity: 84.6662319 + +- temperature: 156.0000000 + free_energy: 4.9411697 + entropy: 84.2115780 + heat_capacity: 85.0035619 + +- temperature: 158.0000000 + free_energy: 4.7716600 + entropy: 85.2965280 + heat_capacity: 85.3302432 + +- temperature: 160.0000000 + free_energy: 4.5999900 + entropy: 86.3718752 + heat_capacity: 85.6466953 + +- temperature: 162.0000000 + free_energy: 4.4261788 + entropy: 87.4377336 + heat_capacity: 85.9533186 + +- temperature: 164.0000000 + free_energy: 4.2502453 + entropy: 88.4942177 + heat_capacity: 86.2504954 + +- temperature: 166.0000000 + free_energy: 4.0722082 + entropy: 89.5414425 + heat_capacity: 86.5385906 + +- temperature: 168.0000000 + free_energy: 3.8920857 + entropy: 90.5795233 + heat_capacity: 86.8179530 + +- temperature: 170.0000000 + free_energy: 3.7098961 + entropy: 91.6085750 + heat_capacity: 87.0889155 + +- temperature: 172.0000000 + free_energy: 3.5256573 + entropy: 92.6287125 + heat_capacity: 87.3517964 + +- temperature: 174.0000000 + free_energy: 3.3393871 + entropy: 93.6400502 + heat_capacity: 87.6068998 + +- temperature: 176.0000000 + free_energy: 3.1511029 + entropy: 94.6427021 + heat_capacity: 87.8545164 + +- temperature: 178.0000000 + free_energy: 2.9608220 + entropy: 95.6367814 + heat_capacity: 88.0949241 + +- temperature: 180.0000000 + free_energy: 2.7685614 + entropy: 96.6224006 + heat_capacity: 88.3283887 + +- temperature: 182.0000000 + free_energy: 2.5743380 + entropy: 97.5996715 + heat_capacity: 88.5551645 + +- temperature: 184.0000000 + free_energy: 2.3781682 + entropy: 98.5687047 + heat_capacity: 88.7754946 + +- temperature: 186.0000000 + free_energy: 2.1800686 + entropy: 99.5296100 + heat_capacity: 88.9896121 + +- temperature: 188.0000000 + free_energy: 1.9800551 + entropy: 100.4824959 + heat_capacity: 89.1977396 + +- temperature: 190.0000000 + free_energy: 1.7781439 + entropy: 101.4274698 + heat_capacity: 89.4000905 + +- temperature: 192.0000000 + free_energy: 1.5743505 + entropy: 102.3646382 + heat_capacity: 89.5968693 + +- temperature: 194.0000000 + free_energy: 1.3686904 + entropy: 103.2941061 + heat_capacity: 89.7882716 + +- temperature: 196.0000000 + free_energy: 1.1611791 + entropy: 104.2159772 + heat_capacity: 89.9744851 + +- temperature: 198.0000000 + free_energy: 0.9518315 + entropy: 105.1303540 + heat_capacity: 90.1556895 + +- temperature: 200.0000000 + free_energy: 0.7406626 + entropy: 106.0373378 + heat_capacity: 90.3320571 + +- temperature: 202.0000000 + free_energy: 0.5276870 + entropy: 106.9370282 + heat_capacity: 90.5037533 + +- temperature: 204.0000000 + free_energy: 0.3129193 + entropy: 107.8295239 + heat_capacity: 90.6709366 + +- temperature: 206.0000000 + free_energy: 0.0963737 + entropy: 108.7149219 + heat_capacity: 90.8337591 + +- temperature: 208.0000000 + free_energy: -0.1219357 + entropy: 109.5933179 + heat_capacity: 90.9923666 + +- temperature: 210.0000000 + free_energy: -0.3419950 + entropy: 110.4648063 + heat_capacity: 91.1468993 + +- temperature: 212.0000000 + free_energy: -0.5637904 + entropy: 111.3294801 + heat_capacity: 91.2974917 + +- temperature: 214.0000000 + free_energy: -0.7873084 + entropy: 112.1874308 + heat_capacity: 91.4442730 + +- temperature: 216.0000000 + free_energy: -1.0125357 + entropy: 113.0387486 + heat_capacity: 91.5873673 + +- temperature: 218.0000000 + free_energy: -1.2394591 + entropy: 113.8835225 + heat_capacity: 91.7268938 + +- temperature: 220.0000000 + free_energy: -1.4680655 + entropy: 114.7218398 + heat_capacity: 91.8629671 + +- temperature: 222.0000000 + free_energy: -1.6983422 + entropy: 115.5537868 + heat_capacity: 91.9956973 + +- temperature: 224.0000000 + free_energy: -1.9302765 + entropy: 116.3794480 + heat_capacity: 92.1251903 + +- temperature: 226.0000000 + free_energy: -2.1638558 + entropy: 117.1989070 + heat_capacity: 92.2515481 + +- temperature: 228.0000000 + free_energy: -2.3990680 + entropy: 118.0122459 + heat_capacity: 92.3748687 + +- temperature: 230.0000000 + free_energy: -2.6359008 + entropy: 118.8195455 + heat_capacity: 92.4952463 + +- temperature: 232.0000000 + free_energy: -2.8743422 + entropy: 119.6208852 + heat_capacity: 92.6127717 + +- temperature: 234.0000000 + free_energy: -3.1143804 + entropy: 120.4163433 + heat_capacity: 92.7275324 + +- temperature: 236.0000000 + free_energy: -3.3560037 + entropy: 121.2059966 + heat_capacity: 92.8396123 + +- temperature: 238.0000000 + free_energy: -3.5992006 + entropy: 121.9899210 + heat_capacity: 92.9490927 + +- temperature: 240.0000000 + free_energy: -3.8439596 + entropy: 122.7681909 + heat_capacity: 93.0560515 + +- temperature: 242.0000000 + free_energy: -4.0902696 + entropy: 123.5408794 + heat_capacity: 93.1605641 + +- temperature: 244.0000000 + free_energy: -4.3381195 + entropy: 124.3080587 + heat_capacity: 93.2627028 + +- temperature: 246.0000000 + free_energy: -4.5874982 + entropy: 125.0697996 + heat_capacity: 93.3625376 + +- temperature: 248.0000000 + free_energy: -4.8383951 + entropy: 125.8261718 + heat_capacity: 93.4601360 + +- temperature: 250.0000000 + free_energy: -5.0907994 + entropy: 126.5772438 + heat_capacity: 93.5555629 + +- temperature: 252.0000000 + free_energy: -5.3447006 + entropy: 127.3230831 + heat_capacity: 93.6488810 + +- temperature: 254.0000000 + free_energy: -5.6000883 + entropy: 128.0637559 + heat_capacity: 93.7401510 + +- temperature: 256.0000000 + free_energy: -5.8569522 + entropy: 128.7993275 + heat_capacity: 93.8294311 + +- temperature: 258.0000000 + free_energy: -6.1152822 + entropy: 129.5298620 + heat_capacity: 93.9167777 + +- temperature: 260.0000000 + free_energy: -6.3750683 + entropy: 130.2554224 + heat_capacity: 94.0022453 + +- temperature: 262.0000000 + free_energy: -6.6363006 + entropy: 130.9760709 + heat_capacity: 94.0858865 + +- temperature: 264.0000000 + free_energy: -6.8989694 + entropy: 131.6918683 + heat_capacity: 94.1677520 + +- temperature: 266.0000000 + free_energy: -7.1630649 + entropy: 132.4028748 + heat_capacity: 94.2478909 + +- temperature: 268.0000000 + free_energy: -7.4285777 + entropy: 133.1091494 + heat_capacity: 94.3263505 + +- temperature: 270.0000000 + free_energy: -7.6954984 + entropy: 133.8107500 + heat_capacity: 94.4031768 + +- temperature: 272.0000000 + free_energy: -7.9638177 + entropy: 134.5077338 + heat_capacity: 94.4784140 + +- temperature: 274.0000000 + free_energy: -8.2335263 + entropy: 135.2001570 + heat_capacity: 94.5521049 + +- temperature: 276.0000000 + free_energy: -8.5046153 + entropy: 135.8880748 + heat_capacity: 94.6242910 + +- temperature: 278.0000000 + free_energy: -8.7770756 + entropy: 136.5715415 + heat_capacity: 94.6950123 + +- temperature: 280.0000000 + free_energy: -9.0508985 + entropy: 137.2506106 + heat_capacity: 94.7643075 + +- temperature: 282.0000000 + free_energy: -9.3260752 + entropy: 137.9253347 + heat_capacity: 94.8322143 + +- temperature: 284.0000000 + free_energy: -9.6025970 + entropy: 138.5957655 + heat_capacity: 94.8987689 + +- temperature: 286.0000000 + free_energy: -9.8804554 + entropy: 139.2619539 + heat_capacity: 94.9640063 + +- temperature: 288.0000000 + free_energy: -10.1596420 + entropy: 139.9239500 + heat_capacity: 95.0279608 + +- temperature: 290.0000000 + free_energy: -10.4401484 + entropy: 140.5818030 + heat_capacity: 95.0906652 + +- temperature: 292.0000000 + free_energy: -10.7219665 + entropy: 141.2355614 + heat_capacity: 95.1521514 + +- temperature: 294.0000000 + free_energy: -11.0050880 + entropy: 141.8852729 + heat_capacity: 95.2124503 + +- temperature: 296.0000000 + free_energy: -11.2895049 + entropy: 142.5309844 + heat_capacity: 95.2715920 + +- temperature: 298.0000000 + free_energy: -11.5752093 + entropy: 143.1727421 + heat_capacity: 95.3296054 + +- temperature: 300.0000000 + free_energy: -11.8621933 + entropy: 143.8105915 + heat_capacity: 95.3865187 + +- temperature: 302.0000000 + free_energy: -12.1504491 + entropy: 144.4445772 + heat_capacity: 95.4423592 + +- temperature: 304.0000000 + free_energy: -12.4399690 + entropy: 145.0747432 + heat_capacity: 95.4971532 + +- temperature: 306.0000000 + free_energy: -12.7307455 + entropy: 145.7011330 + heat_capacity: 95.5509266 + +- temperature: 308.0000000 + free_energy: -13.0227711 + entropy: 146.3237890 + heat_capacity: 95.6037041 + +- temperature: 310.0000000 + free_energy: -13.3160382 + entropy: 146.9427534 + heat_capacity: 95.6555099 + +- temperature: 312.0000000 + free_energy: -13.6105397 + entropy: 147.5580673 + heat_capacity: 95.7063673 + +- temperature: 314.0000000 + free_energy: -13.9062681 + entropy: 148.1697715 + heat_capacity: 95.7562993 + +- temperature: 316.0000000 + free_energy: -14.2032164 + entropy: 148.7779060 + heat_capacity: 95.8053277 + +- temperature: 318.0000000 + free_energy: -14.5013774 + entropy: 149.3825103 + heat_capacity: 95.8534741 + +- temperature: 320.0000000 + free_energy: -14.8007441 + entropy: 149.9836230 + heat_capacity: 95.9007591 + +- temperature: 322.0000000 + free_energy: -15.1013096 + entropy: 150.5812824 + heat_capacity: 95.9472030 + +- temperature: 324.0000000 + free_energy: -15.4030669 + entropy: 151.1755261 + heat_capacity: 95.9928255 + +- temperature: 326.0000000 + free_energy: -15.7060094 + entropy: 151.7663912 + heat_capacity: 96.0376455 + +- temperature: 328.0000000 + free_energy: -16.0101303 + entropy: 152.3539142 + heat_capacity: 96.0816815 + +- temperature: 330.0000000 + free_energy: -16.3154229 + entropy: 152.9381309 + heat_capacity: 96.1249516 + +- temperature: 332.0000000 + free_energy: -16.6218806 + entropy: 153.5190768 + heat_capacity: 96.1674732 + +- temperature: 334.0000000 + free_energy: -16.9294970 + entropy: 154.0967867 + heat_capacity: 96.2092633 + +- temperature: 336.0000000 + free_energy: -17.2382656 + entropy: 154.6712949 + heat_capacity: 96.2503384 + +- temperature: 338.0000000 + free_energy: -17.5481801 + entropy: 155.2426353 + heat_capacity: 96.2907145 + +- temperature: 340.0000000 + free_energy: -17.8592341 + entropy: 155.8108410 + heat_capacity: 96.3304073 + +- temperature: 342.0000000 + free_energy: -18.1714214 + entropy: 156.3759450 + heat_capacity: 96.3694320 + +- temperature: 344.0000000 + free_energy: -18.4847358 + entropy: 156.9379796 + heat_capacity: 96.4078032 + +- temperature: 346.0000000 + free_energy: -18.7991713 + entropy: 157.4969765 + heat_capacity: 96.4455354 + +- temperature: 348.0000000 + free_energy: -19.1147217 + entropy: 158.0529673 + heat_capacity: 96.4826426 + +- temperature: 350.0000000 + free_energy: -19.4313812 + entropy: 158.6059827 + heat_capacity: 96.5191383 + +- temperature: 352.0000000 + free_energy: -19.7491437 + entropy: 159.1560532 + heat_capacity: 96.5550358 + +- temperature: 354.0000000 + free_energy: -20.0680034 + entropy: 159.7032089 + heat_capacity: 96.5903480 + +- temperature: 356.0000000 + free_energy: -20.3879546 + entropy: 160.2474794 + heat_capacity: 96.6250873 + +- temperature: 358.0000000 + free_energy: -20.7089914 + entropy: 160.7888937 + heat_capacity: 96.6592661 + +- temperature: 360.0000000 + free_energy: -21.0311083 + entropy: 161.3274807 + heat_capacity: 96.6928962 + +- temperature: 362.0000000 + free_energy: -21.3542995 + entropy: 161.8632686 + heat_capacity: 96.7259891 + +- temperature: 364.0000000 + free_energy: -21.6785595 + entropy: 162.3962854 + heat_capacity: 96.7585562 + +- temperature: 366.0000000 + free_energy: -22.0038828 + entropy: 162.9265585 + heat_capacity: 96.7906085 + +- temperature: 368.0000000 + free_energy: -22.3302639 + entropy: 163.4541152 + heat_capacity: 96.8221565 + +- temperature: 370.0000000 + free_energy: -22.6576975 + entropy: 163.9789821 + heat_capacity: 96.8532109 + +- temperature: 372.0000000 + free_energy: -22.9861781 + entropy: 164.5011857 + heat_capacity: 96.8837817 + +- temperature: 374.0000000 + free_energy: -23.3157005 + entropy: 165.0207518 + heat_capacity: 96.9138789 + +- temperature: 376.0000000 + free_energy: -23.6462594 + entropy: 165.5377062 + heat_capacity: 96.9435120 + +- temperature: 378.0000000 + free_energy: -23.9778496 + entropy: 166.0520741 + heat_capacity: 96.9726905 + +- temperature: 380.0000000 + free_energy: -24.3104659 + entropy: 166.5638805 + heat_capacity: 97.0014237 + +- temperature: 382.0000000 + free_energy: -24.6441034 + entropy: 167.0731499 + heat_capacity: 97.0297203 + +- temperature: 384.0000000 + free_energy: -24.9787569 + entropy: 167.5799065 + heat_capacity: 97.0575893 + +- temperature: 386.0000000 + free_energy: -25.3144214 + entropy: 168.0841744 + heat_capacity: 97.0850390 + +- temperature: 388.0000000 + free_energy: -25.6510919 + entropy: 168.5859769 + heat_capacity: 97.1120777 + +- temperature: 390.0000000 + free_energy: -25.9887636 + entropy: 169.0853375 + heat_capacity: 97.1387137 + +- temperature: 392.0000000 + free_energy: -26.3274317 + entropy: 169.5822790 + heat_capacity: 97.1649547 + +- temperature: 394.0000000 + free_energy: -26.6670912 + entropy: 170.0768241 + heat_capacity: 97.1908085 + +- temperature: 396.0000000 + free_energy: -27.0077374 + entropy: 170.5689951 + heat_capacity: 97.2162826 + +- temperature: 398.0000000 + free_energy: -27.3493656 + entropy: 171.0588141 + heat_capacity: 97.2413843 + +- temperature: 400.0000000 + free_energy: -27.6919711 + entropy: 171.5463027 + heat_capacity: 97.2661209 + +- temperature: 402.0000000 + free_energy: -28.0355492 + entropy: 172.0314824 + heat_capacity: 97.2904993 + +- temperature: 404.0000000 + free_energy: -28.3800955 + entropy: 172.5143743 + heat_capacity: 97.3145264 + +- temperature: 406.0000000 + free_energy: -28.7256052 + entropy: 172.9949995 + heat_capacity: 97.3382088 + +- temperature: 408.0000000 + free_energy: -29.0720740 + entropy: 173.4733783 + heat_capacity: 97.3615530 + +- temperature: 410.0000000 + free_energy: -29.4194973 + entropy: 173.9495312 + heat_capacity: 97.3845654 + +- temperature: 412.0000000 + free_energy: -29.7678706 + entropy: 174.4234783 + heat_capacity: 97.4072523 + +- temperature: 414.0000000 + free_energy: -30.1171897 + entropy: 174.8952393 + heat_capacity: 97.4296197 + +- temperature: 416.0000000 + free_energy: -30.4674501 + entropy: 175.3648337 + heat_capacity: 97.4516734 + +- temperature: 418.0000000 + free_energy: -30.8186476 + entropy: 175.8322810 + heat_capacity: 97.4734194 + +- temperature: 420.0000000 + free_energy: -31.1707779 + entropy: 176.2976000 + heat_capacity: 97.4948633 + +- temperature: 422.0000000 + free_energy: -31.5238366 + entropy: 176.7608097 + heat_capacity: 97.5160106 + +- temperature: 424.0000000 + free_energy: -31.8778197 + entropy: 177.2219285 + heat_capacity: 97.5368667 + +- temperature: 426.0000000 + free_energy: -32.2327229 + entropy: 177.6809749 + heat_capacity: 97.5574370 + +- temperature: 428.0000000 + free_energy: -32.5885422 + entropy: 178.1379668 + heat_capacity: 97.5777265 + +- temperature: 430.0000000 + free_energy: -32.9452735 + entropy: 178.5929222 + heat_capacity: 97.5977404 + +- temperature: 432.0000000 + free_energy: -33.3029126 + entropy: 179.0458586 + heat_capacity: 97.6174835 + +- temperature: 434.0000000 + free_energy: -33.6614556 + entropy: 179.4967935 + heat_capacity: 97.6369608 + +- temperature: 436.0000000 + free_energy: -34.0208984 + entropy: 179.9457441 + heat_capacity: 97.6561768 + +- temperature: 438.0000000 + free_energy: -34.3812372 + entropy: 180.3927274 + heat_capacity: 97.6751364 + +- temperature: 440.0000000 + free_energy: -34.7424680 + entropy: 180.8377601 + heat_capacity: 97.6938439 + +- temperature: 442.0000000 + free_energy: -35.1045870 + entropy: 181.2808587 + heat_capacity: 97.7123038 + +- temperature: 444.0000000 + free_energy: -35.4675902 + entropy: 181.7220397 + heat_capacity: 97.7305204 + +- temperature: 446.0000000 + free_energy: -35.8314739 + entropy: 182.1613192 + heat_capacity: 97.7484980 + +- temperature: 448.0000000 + free_energy: -36.1962342 + entropy: 182.5987131 + heat_capacity: 97.7662406 + +- temperature: 450.0000000 + free_energy: -36.5618675 + entropy: 183.0342373 + heat_capacity: 97.7837524 + +- temperature: 452.0000000 + free_energy: -36.9283699 + entropy: 183.4679072 + heat_capacity: 97.8010373 + +- temperature: 454.0000000 + free_energy: -37.2957379 + entropy: 183.8997383 + heat_capacity: 97.8180992 + +- temperature: 456.0000000 + free_energy: -37.6639677 + entropy: 184.3297457 + heat_capacity: 97.8349419 + +- temperature: 458.0000000 + free_energy: -38.0330556 + entropy: 184.7579445 + heat_capacity: 97.8515691 + +- temperature: 460.0000000 + free_energy: -38.4029982 + entropy: 185.1843495 + heat_capacity: 97.8679844 + +- temperature: 462.0000000 + free_energy: -38.7737919 + entropy: 185.6089753 + heat_capacity: 97.8841915 + +- temperature: 464.0000000 + free_energy: -39.1454330 + entropy: 186.0318365 + heat_capacity: 97.9001937 + +- temperature: 466.0000000 + free_energy: -39.5179180 + entropy: 186.4529472 + heat_capacity: 97.9159946 + +- temperature: 468.0000000 + free_energy: -39.8912436 + entropy: 186.8723218 + heat_capacity: 97.9315974 + +- temperature: 470.0000000 + free_energy: -40.2654062 + entropy: 187.2899741 + heat_capacity: 97.9470055 + +- temperature: 472.0000000 + free_energy: -40.6404024 + entropy: 187.7059179 + heat_capacity: 97.9622221 + +- temperature: 474.0000000 + free_energy: -41.0162287 + entropy: 188.1201669 + heat_capacity: 97.9772502 + +- temperature: 476.0000000 + free_energy: -41.3928819 + entropy: 188.5327346 + heat_capacity: 97.9920930 + +- temperature: 478.0000000 + free_energy: -41.7703585 + entropy: 188.9436343 + heat_capacity: 98.0067536 + +- temperature: 480.0000000 + free_energy: -42.1486553 + entropy: 189.3528792 + heat_capacity: 98.0212348 + +- temperature: 482.0000000 + free_energy: -42.5277690 + entropy: 189.7604822 + heat_capacity: 98.0355395 + +- temperature: 484.0000000 + free_energy: -42.9076962 + entropy: 190.1664564 + heat_capacity: 98.0496707 + +- temperature: 486.0000000 + free_energy: -43.2884337 + entropy: 190.5708143 + heat_capacity: 98.0636310 + +- temperature: 488.0000000 + free_energy: -43.6699784 + entropy: 190.9735686 + heat_capacity: 98.0774232 + +- temperature: 490.0000000 + free_energy: -44.0523269 + entropy: 191.3747317 + heat_capacity: 98.0910501 + +- temperature: 492.0000000 + free_energy: -44.4354762 + entropy: 191.7743160 + heat_capacity: 98.1045141 + +- temperature: 494.0000000 + free_energy: -44.8194231 + entropy: 192.1723334 + heat_capacity: 98.1178180 + +- temperature: 496.0000000 + free_energy: -45.2041645 + entropy: 192.5687962 + heat_capacity: 98.1309641 + +- temperature: 498.0000000 + free_energy: -45.5896973 + entropy: 192.9637161 + heat_capacity: 98.1439550 + +- temperature: 500.0000000 + free_energy: -45.9760184 + entropy: 193.3571050 + heat_capacity: 98.1567931 + +- temperature: 502.0000000 + free_energy: -46.3631247 + entropy: 193.7489743 + heat_capacity: 98.1694808 + +- temperature: 504.0000000 + free_energy: -46.7510133 + entropy: 194.1393357 + heat_capacity: 98.1820203 + +- temperature: 506.0000000 + free_energy: -47.1396811 + entropy: 194.5282005 + heat_capacity: 98.1944141 + +- temperature: 508.0000000 + free_energy: -47.5291251 + entropy: 194.9155799 + heat_capacity: 98.2066643 + +- temperature: 510.0000000 + free_energy: -47.9193424 + entropy: 195.3014850 + heat_capacity: 98.2187731 + +- temperature: 512.0000000 + free_energy: -48.3103300 + entropy: 195.6859268 + heat_capacity: 98.2307427 + +- temperature: 514.0000000 + free_energy: -48.7020851 + entropy: 196.0689163 + heat_capacity: 98.2425752 + +- temperature: 516.0000000 + free_energy: -49.0946048 + entropy: 196.4504640 + heat_capacity: 98.2542727 + +- temperature: 518.0000000 + free_energy: -49.4878860 + entropy: 196.8305808 + heat_capacity: 98.2658372 + +- temperature: 520.0000000 + free_energy: -49.8819261 + entropy: 197.2092771 + heat_capacity: 98.2772708 + +- temperature: 522.0000000 + free_energy: -50.2767222 + entropy: 197.5865633 + heat_capacity: 98.2885753 + +- temperature: 524.0000000 + free_energy: -50.6722714 + entropy: 197.9624497 + heat_capacity: 98.2997527 + +- temperature: 526.0000000 + free_energy: -51.0685711 + entropy: 198.3369464 + heat_capacity: 98.3108049 + +- temperature: 528.0000000 + free_energy: -51.4656183 + entropy: 198.7100637 + heat_capacity: 98.3217338 + +- temperature: 530.0000000 + free_energy: -51.8634104 + entropy: 199.0818114 + heat_capacity: 98.3325411 + +- temperature: 532.0000000 + free_energy: -52.2619447 + entropy: 199.4521993 + heat_capacity: 98.3432287 + +- temperature: 534.0000000 + free_energy: -52.6612183 + entropy: 199.8212374 + heat_capacity: 98.3537983 + +- temperature: 536.0000000 + free_energy: -53.0612287 + entropy: 200.1889351 + heat_capacity: 98.3642517 + +- temperature: 538.0000000 + free_energy: -53.4619732 + entropy: 200.5553021 + heat_capacity: 98.3745905 + +- temperature: 540.0000000 + free_energy: -53.8634490 + entropy: 200.9203478 + heat_capacity: 98.3848163 + +- temperature: 542.0000000 + free_energy: -54.2656537 + entropy: 201.2840816 + heat_capacity: 98.3949309 + +- temperature: 544.0000000 + free_energy: -54.6685845 + entropy: 201.6465128 + heat_capacity: 98.4049359 + +- temperature: 546.0000000 + free_energy: -55.0722389 + entropy: 202.0076504 + heat_capacity: 98.4148327 + +- temperature: 548.0000000 + free_energy: -55.4766142 + entropy: 202.3675036 + heat_capacity: 98.4246230 + +- temperature: 550.0000000 + free_energy: -55.8817080 + entropy: 202.7260813 + heat_capacity: 98.4343082 + +- temperature: 552.0000000 + free_energy: -56.2875177 + entropy: 203.0833924 + heat_capacity: 98.4438899 + +- temperature: 554.0000000 + free_energy: -56.6940408 + entropy: 203.4394457 + heat_capacity: 98.4533695 + +- temperature: 556.0000000 + free_energy: -57.1012747 + entropy: 203.7942499 + heat_capacity: 98.4627485 + +- temperature: 558.0000000 + free_energy: -57.5092169 + entropy: 204.1478136 + heat_capacity: 98.4720283 + +- temperature: 560.0000000 + free_energy: -57.9178651 + entropy: 204.5001454 + heat_capacity: 98.4812102 + +- temperature: 562.0000000 + free_energy: -58.3272167 + entropy: 204.8512537 + heat_capacity: 98.4902956 + +- temperature: 564.0000000 + free_energy: -58.7372693 + entropy: 205.2011467 + heat_capacity: 98.4992860 + +- temperature: 566.0000000 + free_energy: -59.1480205 + entropy: 205.5498329 + heat_capacity: 98.5081825 + +- temperature: 568.0000000 + free_energy: -59.5594678 + entropy: 205.8973204 + heat_capacity: 98.5169865 + +- temperature: 570.0000000 + free_energy: -59.9716090 + entropy: 206.2436172 + heat_capacity: 98.5256993 + +- temperature: 572.0000000 + free_energy: -60.3844415 + entropy: 206.5887314 + heat_capacity: 98.5343220 + +- temperature: 574.0000000 + free_energy: -60.7979631 + entropy: 206.9326710 + heat_capacity: 98.5428561 + +- temperature: 576.0000000 + free_energy: -61.2121714 + entropy: 207.2754438 + heat_capacity: 98.5513025 + +- temperature: 578.0000000 + free_energy: -61.6270641 + entropy: 207.6170577 + heat_capacity: 98.5596627 + +- temperature: 580.0000000 + free_energy: -62.0426389 + entropy: 207.9575202 + heat_capacity: 98.5679376 + +- temperature: 582.0000000 + free_energy: -62.4588934 + entropy: 208.2968391 + heat_capacity: 98.5761285 + +- temperature: 584.0000000 + free_energy: -62.8758255 + entropy: 208.6350219 + heat_capacity: 98.5842365 + +- temperature: 586.0000000 + free_energy: -63.2934328 + entropy: 208.9720760 + heat_capacity: 98.5922627 + +- temperature: 588.0000000 + free_energy: -63.7117130 + entropy: 209.3080090 + heat_capacity: 98.6002082 + +- temperature: 590.0000000 + free_energy: -64.1306641 + entropy: 209.6428282 + heat_capacity: 98.6080740 + +- temperature: 592.0000000 + free_energy: -64.5502836 + entropy: 209.9765408 + heat_capacity: 98.6158613 + +- temperature: 594.0000000 + free_energy: -64.9705695 + entropy: 210.3091540 + heat_capacity: 98.6235711 + +- temperature: 596.0000000 + free_energy: -65.3915195 + entropy: 210.6406749 + heat_capacity: 98.6312043 + +- temperature: 598.0000000 + free_energy: -65.8131315 + entropy: 210.9711107 + heat_capacity: 98.6387621 + +- temperature: 600.0000000 + free_energy: -66.2354032 + entropy: 211.3004683 + heat_capacity: 98.6462453 + +- temperature: 602.0000000 + free_energy: -66.6583326 + entropy: 211.6287546 + heat_capacity: 98.6536550 + +- temperature: 604.0000000 + free_energy: -67.0819175 + entropy: 211.9559766 + heat_capacity: 98.6609921 + +- temperature: 606.0000000 + free_energy: -67.5061558 + entropy: 212.2821409 + heat_capacity: 98.6682575 + +- temperature: 608.0000000 + free_energy: -67.9310454 + entropy: 212.6072545 + heat_capacity: 98.6754523 + +- temperature: 610.0000000 + free_energy: -68.3565842 + entropy: 212.9313238 + heat_capacity: 98.6825772 + +- temperature: 612.0000000 + free_energy: -68.7827700 + entropy: 213.2543555 + heat_capacity: 98.6896333 + +- temperature: 614.0000000 + free_energy: -69.2096009 + entropy: 213.5763562 + heat_capacity: 98.6966213 + +- temperature: 616.0000000 + free_energy: -69.6370747 + entropy: 213.8973324 + heat_capacity: 98.7035422 + +- temperature: 618.0000000 + free_energy: -70.0651895 + entropy: 214.2172904 + heat_capacity: 98.7103967 + +- temperature: 620.0000000 + free_energy: -70.4939432 + entropy: 214.5362368 + heat_capacity: 98.7171858 + +- temperature: 622.0000000 + free_energy: -70.9233338 + entropy: 214.8541776 + heat_capacity: 98.7239103 + +- temperature: 624.0000000 + free_energy: -71.3533593 + entropy: 215.1711193 + heat_capacity: 98.7305710 + +- temperature: 626.0000000 + free_energy: -71.7840176 + entropy: 215.4870679 + heat_capacity: 98.7371686 + +- temperature: 628.0000000 + free_energy: -72.2153069 + entropy: 215.8020297 + heat_capacity: 98.7437041 + +- temperature: 630.0000000 + free_energy: -72.6472251 + entropy: 216.1160107 + heat_capacity: 98.7501781 + +- temperature: 632.0000000 + free_energy: -73.0797703 + entropy: 216.4290170 + heat_capacity: 98.7565914 + +- temperature: 634.0000000 + free_energy: -73.5129405 + entropy: 216.7410544 + heat_capacity: 98.7629448 + +- temperature: 636.0000000 + free_energy: -73.9467339 + entropy: 217.0521290 + heat_capacity: 98.7692390 + +- temperature: 638.0000000 + free_energy: -74.3811484 + entropy: 217.3622466 + heat_capacity: 98.7754748 + +- temperature: 640.0000000 + free_energy: -74.8161822 + entropy: 217.6714129 + heat_capacity: 98.7816528 + +- temperature: 642.0000000 + free_energy: -75.2518334 + entropy: 217.9796338 + heat_capacity: 98.7877738 + +- temperature: 644.0000000 + free_energy: -75.6881001 + entropy: 218.2869150 + heat_capacity: 98.7938385 + +- temperature: 646.0000000 + free_energy: -76.1249805 + entropy: 218.5932620 + heat_capacity: 98.7998475 + +- temperature: 648.0000000 + free_energy: -76.5624726 + entropy: 218.8986806 + heat_capacity: 98.8058016 + +- temperature: 650.0000000 + free_energy: -77.0005746 + entropy: 219.2031762 + heat_capacity: 98.8117014 + +- temperature: 652.0000000 + free_energy: -77.4392846 + entropy: 219.5067544 + heat_capacity: 98.8175476 + +- temperature: 654.0000000 + free_energy: -77.8786010 + entropy: 219.8094206 + heat_capacity: 98.8233407 + +- temperature: 656.0000000 + free_energy: -78.3185217 + entropy: 220.1111803 + heat_capacity: 98.8290815 + +- temperature: 658.0000000 + free_energy: -78.7590451 + entropy: 220.4120388 + heat_capacity: 98.8347706 + +- temperature: 660.0000000 + free_energy: -79.2001693 + entropy: 220.7120014 + heat_capacity: 98.8404086 + +- temperature: 662.0000000 + free_energy: -79.6418925 + entropy: 221.0110733 + heat_capacity: 98.8459960 + +- temperature: 664.0000000 + free_energy: -80.0842130 + entropy: 221.3092599 + heat_capacity: 98.8515336 + +- temperature: 666.0000000 + free_energy: -80.5271290 + entropy: 221.6065662 + heat_capacity: 98.8570219 + +- temperature: 668.0000000 + free_energy: -80.9706387 + entropy: 221.9029974 + heat_capacity: 98.8624614 + +- temperature: 670.0000000 + free_energy: -81.4147404 + entropy: 222.1985587 + heat_capacity: 98.8678528 + +- temperature: 672.0000000 + free_energy: -81.8594323 + entropy: 222.4932549 + heat_capacity: 98.8731965 + +- temperature: 674.0000000 + free_energy: -82.3047128 + entropy: 222.7870913 + heat_capacity: 98.8784933 + +- temperature: 676.0000000 + free_energy: -82.7505801 + entropy: 223.0800726 + heat_capacity: 98.8837436 + +- temperature: 678.0000000 + free_energy: -83.1970325 + entropy: 223.3722038 + heat_capacity: 98.8889479 + +- temperature: 680.0000000 + free_energy: -83.6440684 + entropy: 223.6634898 + heat_capacity: 98.8941068 + +- temperature: 682.0000000 + free_energy: -84.0916859 + entropy: 223.9539354 + heat_capacity: 98.8992208 + +- temperature: 684.0000000 + free_energy: -84.5398836 + entropy: 224.2435455 + heat_capacity: 98.9042905 + +- temperature: 686.0000000 + free_energy: -84.9886596 + entropy: 224.5323247 + heat_capacity: 98.9093163 + +- temperature: 688.0000000 + free_energy: -85.4380123 + entropy: 224.8202778 + heat_capacity: 98.9142988 + +- temperature: 690.0000000 + free_energy: -85.8879401 + entropy: 225.1074094 + heat_capacity: 98.9192384 + +- temperature: 692.0000000 + free_energy: -86.3384414 + entropy: 225.3937241 + heat_capacity: 98.9241356 + +- temperature: 694.0000000 + free_energy: -86.7895145 + entropy: 225.6792267 + heat_capacity: 98.9289910 + +- temperature: 696.0000000 + free_energy: -87.2411578 + entropy: 225.9639216 + heat_capacity: 98.9338049 + +- temperature: 698.0000000 + free_energy: -87.6933696 + entropy: 226.2478133 + heat_capacity: 98.9385779 + +- temperature: 700.0000000 + free_energy: -88.1461485 + entropy: 226.5309063 + heat_capacity: 98.9433104 + +- temperature: 702.0000000 + free_energy: -88.5994927 + entropy: 226.8132051 + heat_capacity: 98.9480029 + +- temperature: 704.0000000 + free_energy: -89.0534008 + entropy: 227.0947141 + heat_capacity: 98.9526559 + +- temperature: 706.0000000 + free_energy: -89.5078711 + entropy: 227.3754376 + heat_capacity: 98.9572697 + +- temperature: 708.0000000 + free_energy: -89.9629020 + entropy: 227.6553799 + heat_capacity: 98.9618448 + +- temperature: 710.0000000 + free_energy: -90.4184921 + entropy: 227.9345455 + heat_capacity: 98.9663816 + +- temperature: 712.0000000 + free_energy: -90.8746397 + entropy: 228.2129384 + heat_capacity: 98.9708806 + +- temperature: 714.0000000 + free_energy: -91.3313433 + entropy: 228.4905630 + heat_capacity: 98.9753421 + +- temperature: 716.0000000 + free_energy: -91.7886014 + entropy: 228.7674235 + heat_capacity: 98.9797667 + +- temperature: 718.0000000 + free_energy: -92.2464125 + entropy: 229.0435240 + heat_capacity: 98.9841547 + +- temperature: 720.0000000 + free_energy: -92.7047750 + entropy: 229.3188686 + heat_capacity: 98.9885064 + +- temperature: 722.0000000 + free_energy: -93.1636875 + entropy: 229.5934615 + heat_capacity: 98.9928224 + +- temperature: 724.0000000 + free_energy: -93.6231484 + entropy: 229.8673067 + heat_capacity: 98.9971029 + +- temperature: 726.0000000 + free_energy: -94.0831562 + entropy: 230.1404082 + heat_capacity: 99.0013484 + +- temperature: 728.0000000 + free_energy: -94.5437095 + entropy: 230.4127700 + heat_capacity: 99.0055593 + +- temperature: 730.0000000 + free_energy: -95.0048068 + entropy: 230.6843961 + heat_capacity: 99.0097359 + +- temperature: 732.0000000 + free_energy: -95.4664466 + entropy: 230.9552904 + heat_capacity: 99.0138786 + +- temperature: 734.0000000 + free_energy: -95.9286275 + entropy: 231.2254568 + heat_capacity: 99.0179878 + +- temperature: 736.0000000 + free_energy: -96.3913479 + entropy: 231.4948992 + heat_capacity: 99.0220637 + +- temperature: 738.0000000 + free_energy: -96.8546066 + entropy: 231.7636215 + heat_capacity: 99.0261069 + +- temperature: 740.0000000 + free_energy: -97.3184019 + entropy: 232.0316274 + heat_capacity: 99.0301176 + +- temperature: 742.0000000 + free_energy: -97.7827326 + entropy: 232.2989207 + heat_capacity: 99.0340961 + +- temperature: 744.0000000 + free_energy: -98.2475972 + entropy: 232.5655051 + heat_capacity: 99.0380429 + +- temperature: 746.0000000 + free_energy: -98.7129942 + entropy: 232.8313845 + heat_capacity: 99.0419583 + +- temperature: 748.0000000 + free_energy: -99.1789222 + entropy: 233.0965624 + heat_capacity: 99.0458425 + +- temperature: 750.0000000 + free_energy: -99.6453800 + entropy: 233.3610426 + heat_capacity: 99.0496959 + +- temperature: 752.0000000 + free_energy: -100.1123659 + entropy: 233.6248287 + heat_capacity: 99.0535189 + +- temperature: 754.0000000 + free_energy: -100.5798788 + entropy: 233.8879242 + heat_capacity: 99.0573118 + +- temperature: 756.0000000 + free_energy: -101.0479172 + entropy: 234.1503329 + heat_capacity: 99.0610748 + +- temperature: 758.0000000 + free_energy: -101.5164797 + entropy: 234.4120581 + heat_capacity: 99.0648083 + +- temperature: 760.0000000 + free_energy: -101.9855650 + entropy: 234.6731035 + heat_capacity: 99.0685125 + +- temperature: 762.0000000 + free_energy: -102.4551716 + entropy: 234.9334725 + heat_capacity: 99.0721879 + +- temperature: 764.0000000 + free_energy: -102.9252984 + entropy: 235.1931686 + heat_capacity: 99.0758347 + +- temperature: 766.0000000 + free_energy: -103.3959439 + entropy: 235.4521953 + heat_capacity: 99.0794532 + +- temperature: 768.0000000 + free_energy: -103.8671067 + entropy: 235.7105559 + heat_capacity: 99.0830436 + +- temperature: 770.0000000 + free_energy: -104.3387857 + entropy: 235.9682539 + heat_capacity: 99.0866063 + +- temperature: 772.0000000 + free_energy: -104.8109793 + entropy: 236.2252927 + heat_capacity: 99.0901416 + +- temperature: 774.0000000 + free_energy: -105.2836864 + entropy: 236.4816755 + heat_capacity: 99.0936497 + +- temperature: 776.0000000 + free_energy: -105.7569056 + entropy: 236.7374056 + heat_capacity: 99.0971310 + +- temperature: 778.0000000 + free_energy: -106.2306356 + entropy: 236.9924865 + heat_capacity: 99.1005856 + +- temperature: 780.0000000 + free_energy: -106.7048751 + entropy: 237.2469213 + heat_capacity: 99.1040138 + +- temperature: 782.0000000 + free_energy: -107.1796228 + entropy: 237.5007133 + heat_capacity: 99.1074160 + +- temperature: 784.0000000 + free_energy: -107.6548775 + entropy: 237.7538657 + heat_capacity: 99.1107924 + +- temperature: 786.0000000 + free_energy: -108.1306379 + entropy: 238.0063817 + heat_capacity: 99.1141432 + +- temperature: 788.0000000 + free_energy: -108.6069026 + entropy: 238.2582644 + heat_capacity: 99.1174687 + +- temperature: 790.0000000 + free_energy: -109.0836705 + entropy: 238.5095171 + heat_capacity: 99.1207692 + +- temperature: 792.0000000 + free_energy: -109.5609403 + entropy: 238.7601428 + heat_capacity: 99.1240449 + +- temperature: 794.0000000 + free_energy: -110.0387107 + entropy: 239.0101446 + heat_capacity: 99.1272960 + +- temperature: 796.0000000 + free_energy: -110.5169804 + entropy: 239.2595256 + heat_capacity: 99.1305229 + +- temperature: 798.0000000 + free_energy: -110.9957484 + entropy: 239.5082889 + heat_capacity: 99.1337256 + +- temperature: 800.0000000 + free_energy: -111.4750132 + entropy: 239.7564375 + heat_capacity: 99.1369046 + +- temperature: 802.0000000 + free_energy: -111.9547737 + entropy: 240.0039744 + heat_capacity: 99.1400599 + +- temperature: 804.0000000 + free_energy: -112.4350287 + entropy: 240.2509027 + heat_capacity: 99.1431920 + +- temperature: 806.0000000 + free_energy: -112.9157769 + entropy: 240.4972251 + heat_capacity: 99.1463008 + +- temperature: 808.0000000 + free_energy: -113.3970172 + entropy: 240.7429448 + heat_capacity: 99.1493868 + +- temperature: 810.0000000 + free_energy: -113.8787483 + entropy: 240.9880647 + heat_capacity: 99.1524501 + +- temperature: 812.0000000 + free_energy: -114.3609690 + entropy: 241.2325875 + heat_capacity: 99.1554910 + +- temperature: 814.0000000 + free_energy: -114.8436782 + entropy: 241.4765163 + heat_capacity: 99.1585096 + +- temperature: 816.0000000 + free_energy: -115.3268747 + entropy: 241.7198539 + heat_capacity: 99.1615062 + +- temperature: 818.0000000 + free_energy: -115.8105573 + entropy: 241.9626031 + heat_capacity: 99.1644810 + +- temperature: 820.0000000 + free_energy: -116.2947247 + entropy: 242.2047667 + heat_capacity: 99.1674342 + +- temperature: 822.0000000 + free_energy: -116.7793759 + entropy: 242.4463476 + heat_capacity: 99.1703660 + +- temperature: 824.0000000 + free_energy: -117.2645097 + entropy: 242.6873485 + heat_capacity: 99.1732767 + +- temperature: 826.0000000 + free_energy: -117.7501249 + entropy: 242.9277722 + heat_capacity: 99.1761663 + +- temperature: 828.0000000 + free_energy: -118.2362204 + entropy: 243.1676214 + heat_capacity: 99.1790352 + +- temperature: 830.0000000 + free_energy: -118.7227951 + entropy: 243.4068989 + heat_capacity: 99.1818835 + +- temperature: 832.0000000 + free_energy: -119.2098477 + entropy: 243.6456073 + heat_capacity: 99.1847114 + +- temperature: 834.0000000 + free_energy: -119.6973771 + entropy: 243.8837493 + heat_capacity: 99.1875191 + +- temperature: 836.0000000 + free_energy: -120.1853823 + entropy: 244.1213277 + heat_capacity: 99.1903069 + +- temperature: 838.0000000 + free_energy: -120.6738620 + entropy: 244.3583450 + heat_capacity: 99.1930748 + +- temperature: 840.0000000 + free_energy: -121.1628153 + entropy: 244.5948038 + heat_capacity: 99.1958231 + +- temperature: 842.0000000 + free_energy: -121.6522409 + entropy: 244.8307069 + heat_capacity: 99.1985519 + +- temperature: 844.0000000 + free_energy: -122.1421377 + entropy: 245.0660567 + heat_capacity: 99.2012615 + +- temperature: 846.0000000 + free_energy: -122.6325047 + entropy: 245.3008559 + heat_capacity: 99.2039521 + +- temperature: 848.0000000 + free_energy: -123.1233408 + entropy: 245.5351070 + heat_capacity: 99.2066237 + +- temperature: 850.0000000 + free_energy: -123.6146448 + entropy: 245.7688125 + heat_capacity: 99.2092766 + +- temperature: 852.0000000 + free_energy: -124.1064157 + entropy: 246.0019750 + heat_capacity: 99.2119110 + +- temperature: 854.0000000 + free_energy: -124.5986523 + entropy: 246.2345970 + heat_capacity: 99.2145270 + +- temperature: 856.0000000 + free_energy: -125.0913537 + entropy: 246.4666809 + heat_capacity: 99.2171248 + +- temperature: 858.0000000 + free_energy: -125.5845187 + entropy: 246.6982292 + heat_capacity: 99.2197046 + +- temperature: 860.0000000 + free_energy: -126.0781463 + entropy: 246.9292444 + heat_capacity: 99.2222664 + +- temperature: 862.0000000 + free_energy: -126.5722353 + entropy: 247.1597289 + heat_capacity: 99.2248106 + +- temperature: 864.0000000 + free_energy: -127.0667848 + entropy: 247.3896852 + heat_capacity: 99.2273373 + +- temperature: 866.0000000 + free_energy: -127.5617937 + entropy: 247.6191156 + heat_capacity: 99.2298466 + +- temperature: 868.0000000 + free_energy: -128.0572610 + entropy: 247.8480225 + heat_capacity: 99.2323386 + +- temperature: 870.0000000 + free_energy: -128.5531855 + entropy: 248.0764082 + heat_capacity: 99.2348136 + +- temperature: 872.0000000 + free_energy: -129.0495662 + entropy: 248.3042753 + heat_capacity: 99.2372716 + +- temperature: 874.0000000 + free_energy: -129.5464022 + entropy: 248.5316259 + heat_capacity: 99.2397130 + +- temperature: 876.0000000 + free_energy: -130.0436924 + entropy: 248.7584624 + heat_capacity: 99.2421377 + +- temperature: 878.0000000 + free_energy: -130.5414357 + entropy: 248.9847871 + heat_capacity: 99.2445459 + +- temperature: 880.0000000 + free_energy: -131.0396312 + entropy: 249.2106023 + heat_capacity: 99.2469379 + +- temperature: 882.0000000 + free_energy: -131.5382778 + entropy: 249.4359103 + heat_capacity: 99.2493137 + +- temperature: 884.0000000 + free_energy: -132.0373745 + entropy: 249.6607133 + heat_capacity: 99.2516734 + +- temperature: 886.0000000 + free_energy: -132.5369203 + entropy: 249.8850136 + heat_capacity: 99.2540173 + +- temperature: 888.0000000 + free_energy: -133.0369142 + entropy: 250.1088134 + heat_capacity: 99.2563455 + +- temperature: 890.0000000 + free_energy: -133.5373552 + entropy: 250.3321150 + heat_capacity: 99.2586581 + +- temperature: 892.0000000 + free_energy: -134.0382424 + entropy: 250.5549205 + heat_capacity: 99.2609552 + +- temperature: 894.0000000 + free_energy: -134.5395746 + entropy: 250.7772321 + heat_capacity: 99.2632371 + +- temperature: 896.0000000 + free_energy: -135.0413510 + entropy: 250.9990520 + heat_capacity: 99.2655037 + +- temperature: 898.0000000 + free_energy: -135.5435705 + entropy: 251.2203824 + heat_capacity: 99.2677553 + +- temperature: 900.0000000 + free_energy: -136.0462322 + entropy: 251.4412254 + heat_capacity: 99.2699920 + +- temperature: 902.0000000 + free_energy: -136.5493351 + entropy: 251.6615831 + heat_capacity: 99.2722139 + +- temperature: 904.0000000 + free_energy: -137.0528782 + entropy: 251.8814576 + heat_capacity: 99.2744212 + +- temperature: 906.0000000 + free_energy: -137.5568606 + entropy: 252.1008511 + heat_capacity: 99.2766139 + +- temperature: 908.0000000 + free_energy: -138.0612813 + entropy: 252.3197657 + heat_capacity: 99.2787922 + +- temperature: 910.0000000 + free_energy: -138.5661393 + entropy: 252.5382033 + heat_capacity: 99.2809563 + +- temperature: 912.0000000 + free_energy: -139.0714338 + entropy: 252.7561662 + heat_capacity: 99.2831062 + +- temperature: 914.0000000 + free_energy: -139.5771637 + entropy: 252.9736562 + heat_capacity: 99.2852421 + +- temperature: 916.0000000 + free_energy: -140.0833281 + entropy: 253.1906756 + heat_capacity: 99.2873641 + +- temperature: 918.0000000 + free_energy: -140.5899261 + entropy: 253.4072262 + heat_capacity: 99.2894724 + +- temperature: 920.0000000 + free_energy: -141.0969567 + entropy: 253.6233101 + heat_capacity: 99.2915669 + +- temperature: 922.0000000 + free_energy: -141.6044190 + entropy: 253.8389293 + heat_capacity: 99.2936480 + +- temperature: 924.0000000 + free_energy: -142.1123121 + entropy: 254.0540858 + heat_capacity: 99.2957156 + +- temperature: 926.0000000 + free_energy: -142.6206350 + entropy: 254.2687815 + heat_capacity: 99.2977698 + +- temperature: 928.0000000 + free_energy: -143.1293869 + entropy: 254.4830185 + heat_capacity: 99.2998109 + +- temperature: 930.0000000 + free_energy: -143.6385668 + entropy: 254.6967986 + heat_capacity: 99.3018389 + +- temperature: 932.0000000 + free_energy: -144.1481738 + entropy: 254.9101238 + heat_capacity: 99.3038539 + +- temperature: 934.0000000 + free_energy: -144.6582070 + entropy: 255.1229961 + heat_capacity: 99.3058561 + +- temperature: 936.0000000 + free_energy: -145.1686655 + entropy: 255.3354172 + heat_capacity: 99.3078455 + +- temperature: 938.0000000 + free_energy: -145.6795484 + entropy: 255.5473892 + heat_capacity: 99.3098222 + +- temperature: 940.0000000 + free_energy: -146.1908547 + entropy: 255.7589139 + heat_capacity: 99.3117865 + +- temperature: 942.0000000 + free_energy: -146.7025837 + entropy: 255.9699932 + heat_capacity: 99.3137382 + +- temperature: 944.0000000 + free_energy: -147.2147344 + entropy: 256.1806289 + heat_capacity: 99.3156777 + +- temperature: 946.0000000 + free_energy: -147.7273059 + entropy: 256.3908229 + heat_capacity: 99.3176049 + +- temperature: 948.0000000 + free_energy: -148.2402974 + entropy: 256.6005771 + heat_capacity: 99.3195200 + +- temperature: 950.0000000 + free_energy: -148.7537079 + entropy: 256.8098932 + heat_capacity: 99.3214231 + +- temperature: 952.0000000 + free_energy: -149.2675367 + entropy: 257.0187732 + heat_capacity: 99.3233143 + +- temperature: 954.0000000 + free_energy: -149.7817828 + entropy: 257.2272187 + heat_capacity: 99.3251936 + +- temperature: 956.0000000 + free_energy: -150.2964453 + entropy: 257.4352316 + heat_capacity: 99.3270612 + +- temperature: 958.0000000 + free_energy: -150.8115234 + entropy: 257.6428137 + heat_capacity: 99.3289172 + +- temperature: 960.0000000 + free_energy: -151.3270162 + entropy: 257.8499667 + heat_capacity: 99.3307616 + +- temperature: 962.0000000 + free_energy: -151.8429230 + entropy: 258.0566924 + heat_capacity: 99.3325946 + +- temperature: 964.0000000 + free_energy: -152.3592427 + entropy: 258.2629926 + heat_capacity: 99.3344163 + +- temperature: 966.0000000 + free_energy: -152.8759747 + entropy: 258.4688690 + heat_capacity: 99.3362267 + +- temperature: 968.0000000 + free_energy: -153.3931179 + entropy: 258.6743233 + heat_capacity: 99.3380260 + +- temperature: 970.0000000 + free_energy: -153.9106717 + entropy: 258.8793573 + heat_capacity: 99.3398142 + +- temperature: 972.0000000 + free_energy: -154.4286351 + entropy: 259.0839726 + heat_capacity: 99.3415914 + +- temperature: 974.0000000 + free_energy: -154.9470073 + entropy: 259.2881710 + heat_capacity: 99.3433578 + +- temperature: 976.0000000 + free_energy: -155.4657875 + entropy: 259.4919541 + heat_capacity: 99.3451133 + +- temperature: 978.0000000 + free_energy: -155.9849748 + entropy: 259.6953236 + heat_capacity: 99.3468582 + +- temperature: 980.0000000 + free_energy: -156.5045685 + entropy: 259.8982813 + heat_capacity: 99.3485924 + +- temperature: 982.0000000 + free_energy: -157.0245677 + entropy: 260.1008287 + heat_capacity: 99.3503161 + +- temperature: 984.0000000 + free_energy: -157.5449715 + entropy: 260.3029674 + heat_capacity: 99.3520293 + +- temperature: 986.0000000 + free_energy: -158.0657793 + entropy: 260.5046992 + heat_capacity: 99.3537321 + +- temperature: 988.0000000 + free_energy: -158.5869901 + entropy: 260.7060257 + heat_capacity: 99.3554247 + +- temperature: 990.0000000 + free_energy: -159.1086031 + entropy: 260.9069485 + heat_capacity: 99.3571071 + +- temperature: 992.0000000 + free_energy: -159.6306176 + entropy: 261.1074691 + heat_capacity: 99.3587794 + +- temperature: 994.0000000 + free_energy: -160.1530327 + entropy: 261.3075892 + heat_capacity: 99.3604416 + +- temperature: 996.0000000 + free_energy: -160.6758477 + entropy: 261.5073104 + heat_capacity: 99.3620938 + +- temperature: 998.0000000 + free_energy: -161.1990617 + entropy: 261.7066343 + heat_capacity: 99.3637362 + +- temperature: 1000.0000000 + free_energy: -161.7226740 + entropy: 261.9055624 + heat_capacity: 99.3653688 + +- temperature: 1002.0000000 + free_energy: -162.2466837 + entropy: 262.1040963 + heat_capacity: 99.3669917 + +- temperature: 1004.0000000 + free_energy: -162.7710901 + entropy: 262.3022375 + heat_capacity: 99.3686049 + +- temperature: 1006.0000000 + free_energy: -163.2958924 + entropy: 262.4999877 + heat_capacity: 99.3702085 + +- temperature: 1008.0000000 + free_energy: -163.8210898 + entropy: 262.6973482 + heat_capacity: 99.3718027 + +- temperature: 1010.0000000 + free_energy: -164.3466815 + entropy: 262.8943207 + heat_capacity: 99.3733874 + +- temperature: 1012.0000000 + free_energy: -164.8726668 + entropy: 263.0909067 + heat_capacity: 99.3749628 + +- temperature: 1014.0000000 + free_energy: -165.3990449 + entropy: 263.2871076 + heat_capacity: 99.3765289 + +- temperature: 1016.0000000 + free_energy: -165.9258150 + entropy: 263.4829251 + heat_capacity: 99.3780858 + +- temperature: 1018.0000000 + free_energy: -166.4529763 + entropy: 263.6783604 + heat_capacity: 99.3796336 + +- temperature: 1020.0000000 + free_energy: -166.9805282 + entropy: 263.8734153 + heat_capacity: 99.3811724 + +- temperature: 1022.0000000 + free_energy: -167.5084697 + entropy: 264.0680910 + heat_capacity: 99.3827021 + +- temperature: 1024.0000000 + free_energy: -168.0368003 + entropy: 264.2623892 + heat_capacity: 99.3842229 + +- temperature: 1026.0000000 + free_energy: -168.5655190 + entropy: 264.4563111 + heat_capacity: 99.3857349 + +- temperature: 1028.0000000 + free_energy: -169.0946253 + entropy: 264.6498584 + heat_capacity: 99.3872381 + +- temperature: 1030.0000000 + free_energy: -169.6241182 + entropy: 264.8430324 + heat_capacity: 99.3887326 + +- temperature: 1032.0000000 + free_energy: -170.1539972 + entropy: 265.0358345 + heat_capacity: 99.3902185 + +- temperature: 1034.0000000 + free_energy: -170.6842613 + entropy: 265.2282663 + heat_capacity: 99.3916957 + +- temperature: 1036.0000000 + free_energy: -171.2149100 + entropy: 265.4203290 + heat_capacity: 99.3931645 + +- temperature: 1038.0000000 + free_energy: -171.7459424 + entropy: 265.6120241 + heat_capacity: 99.3946248 + +- temperature: 1040.0000000 + free_energy: -172.2773578 + entropy: 265.8033531 + heat_capacity: 99.3960768 + +- temperature: 1042.0000000 + free_energy: -172.8091556 + entropy: 265.9943172 + heat_capacity: 99.3975204 + +- temperature: 1044.0000000 + free_energy: -173.3413348 + entropy: 266.1849179 + heat_capacity: 99.3989557 + +- temperature: 1046.0000000 + free_energy: -173.8738950 + entropy: 266.3751565 + heat_capacity: 99.4003829 + +- temperature: 1048.0000000 + free_energy: -174.4068352 + entropy: 266.5650345 + heat_capacity: 99.4018019 + +- temperature: 1050.0000000 + free_energy: -174.9401549 + entropy: 266.7545532 + heat_capacity: 99.4032129 + +- temperature: 1052.0000000 + free_energy: -175.4738532 + entropy: 266.9437139 + heat_capacity: 99.4046159 + +- temperature: 1054.0000000 + free_energy: -176.0079295 + entropy: 267.1325180 + heat_capacity: 99.4060109 + +- temperature: 1056.0000000 + free_energy: -176.5423830 + entropy: 267.3209667 + heat_capacity: 99.4073980 + +- temperature: 1058.0000000 + free_energy: -177.0772131 + entropy: 267.5090616 + heat_capacity: 99.4087773 + +- temperature: 1060.0000000 + free_energy: -177.6124191 + entropy: 267.6968038 + heat_capacity: 99.4101488 + +- temperature: 1062.0000000 + free_energy: -178.1480001 + entropy: 267.8841946 + heat_capacity: 99.4115127 + +- temperature: 1064.0000000 + free_energy: -178.6839556 + entropy: 268.0712355 + heat_capacity: 99.4128688 + +- temperature: 1066.0000000 + free_energy: -179.2202848 + entropy: 268.2579277 + heat_capacity: 99.4142174 + +- temperature: 1068.0000000 + free_energy: -179.7569871 + entropy: 268.4442724 + heat_capacity: 99.4155584 + +- temperature: 1070.0000000 + free_energy: -180.2940617 + entropy: 268.6302710 + heat_capacity: 99.4168920 + +- temperature: 1072.0000000 + free_energy: -180.8315079 + entropy: 268.8159248 + heat_capacity: 99.4182181 + +- temperature: 1074.0000000 + free_energy: -181.3693252 + entropy: 269.0012349 + heat_capacity: 99.4195369 + +- temperature: 1076.0000000 + free_energy: -181.9075126 + entropy: 269.1862028 + heat_capacity: 99.4208483 + +- temperature: 1078.0000000 + free_energy: -182.4460697 + entropy: 269.3708296 + heat_capacity: 99.4221525 + +- temperature: 1080.0000000 + free_energy: -182.9849957 + entropy: 269.5551166 + heat_capacity: 99.4234494 + +- temperature: 1082.0000000 + free_energy: -183.5242900 + entropy: 269.7390650 + heat_capacity: 99.4247392 + +- temperature: 1084.0000000 + free_energy: -184.0639518 + entropy: 269.9226761 + heat_capacity: 99.4260219 + +- temperature: 1086.0000000 + free_energy: -184.6039805 + entropy: 270.1059511 + heat_capacity: 99.4272976 + +- temperature: 1088.0000000 + free_energy: -185.1443754 + entropy: 270.2888912 + heat_capacity: 99.4285662 + +- temperature: 1090.0000000 + free_energy: -185.6851358 + entropy: 270.4714977 + heat_capacity: 99.4298279 + +- temperature: 1092.0000000 + free_energy: -186.2262611 + entropy: 270.6537717 + heat_capacity: 99.4310827 + +- temperature: 1094.0000000 + free_energy: -186.7677507 + entropy: 270.8357145 + heat_capacity: 99.4323306 + +- temperature: 1096.0000000 + free_energy: -187.3096038 + entropy: 271.0173273 + heat_capacity: 99.4335718 + +- temperature: 1098.0000000 + free_energy: -187.8518198 + entropy: 271.1986112 + heat_capacity: 99.4348061 + +- temperature: 1100.0000000 + free_energy: -188.3943980 + entropy: 271.3795674 + heat_capacity: 99.4360338 + +- temperature: 1102.0000000 + free_energy: -188.9373378 + entropy: 271.5601971 + heat_capacity: 99.4372549 + +- temperature: 1104.0000000 + free_energy: -189.4806386 + entropy: 271.7405016 + heat_capacity: 99.4384693 + +- temperature: 1106.0000000 + free_energy: -190.0242996 + entropy: 271.9204818 + heat_capacity: 99.4396772 + +- temperature: 1108.0000000 + free_energy: -190.5683203 + entropy: 272.1001391 + heat_capacity: 99.4408785 + +- temperature: 1110.0000000 + free_energy: -191.1126999 + entropy: 272.2794746 + heat_capacity: 99.4420734 + +- temperature: 1112.0000000 + free_energy: -191.6574380 + entropy: 272.4584893 + heat_capacity: 99.4432619 + +- temperature: 1114.0000000 + free_energy: -192.2025337 + entropy: 272.6371845 + heat_capacity: 99.4444440 + +- temperature: 1116.0000000 + free_energy: -192.7479865 + entropy: 272.8155613 + heat_capacity: 99.4456198 + +- temperature: 1118.0000000 + free_energy: -193.2937957 + entropy: 272.9936208 + heat_capacity: 99.4467893 + +- temperature: 1120.0000000 + free_energy: -193.8399608 + entropy: 273.1713641 + heat_capacity: 99.4479525 + +- temperature: 1122.0000000 + free_energy: -194.3864810 + entropy: 273.3487924 + heat_capacity: 99.4491096 + +- temperature: 1124.0000000 + free_energy: -194.9333557 + entropy: 273.5259068 + heat_capacity: 99.4502605 + +- temperature: 1126.0000000 + free_energy: -195.4805844 + entropy: 273.7027083 + heat_capacity: 99.4514053 + +- temperature: 1128.0000000 + free_energy: -196.0281663 + entropy: 273.8791981 + heat_capacity: 99.4525441 + +- temperature: 1130.0000000 + free_energy: -196.5761010 + entropy: 274.0553773 + heat_capacity: 99.4536768 + +- temperature: 1132.0000000 + free_energy: -197.1243876 + entropy: 274.2312469 + heat_capacity: 99.4548035 + +- temperature: 1134.0000000 + free_energy: -197.6730257 + entropy: 274.4068080 + heat_capacity: 99.4559244 + +- temperature: 1136.0000000 + free_energy: -198.2220147 + entropy: 274.5820618 + heat_capacity: 99.4570393 + +- temperature: 1138.0000000 + free_energy: -198.7713538 + entropy: 274.7570092 + heat_capacity: 99.4581483 + +- temperature: 1140.0000000 + free_energy: -199.3210425 + entropy: 274.9316514 + heat_capacity: 99.4592516 + +- temperature: 1142.0000000 + free_energy: -199.8710802 + entropy: 275.1059894 + heat_capacity: 99.4603491 + +- temperature: 1144.0000000 + free_energy: -200.4214663 + entropy: 275.2800243 + heat_capacity: 99.4614408 + +- temperature: 1146.0000000 + free_energy: -200.9722001 + entropy: 275.4537570 + heat_capacity: 99.4625269 + +- temperature: 1148.0000000 + free_energy: -201.5232811 + entropy: 275.6271888 + heat_capacity: 99.4636073 + +- temperature: 1150.0000000 + free_energy: -202.0747086 + entropy: 275.8003205 + heat_capacity: 99.4646821 + +- temperature: 1152.0000000 + free_energy: -202.6264822 + entropy: 275.9731532 + heat_capacity: 99.4657513 + +- temperature: 1154.0000000 + free_energy: -203.1786011 + entropy: 276.1456880 + heat_capacity: 99.4668150 + +- temperature: 1156.0000000 + free_energy: -203.7310647 + entropy: 276.3179259 + heat_capacity: 99.4678732 + +- temperature: 1158.0000000 + free_energy: -204.2838726 + entropy: 276.4898678 + heat_capacity: 99.4689259 + +- temperature: 1160.0000000 + free_energy: -204.8370240 + entropy: 276.6615149 + heat_capacity: 99.4699733 + +- temperature: 1162.0000000 + free_energy: -205.3905184 + entropy: 276.8328681 + heat_capacity: 99.4710152 + +- temperature: 1164.0000000 + free_energy: -205.9443553 + entropy: 277.0039284 + heat_capacity: 99.4720517 + +- temperature: 1166.0000000 + free_energy: -206.4985339 + entropy: 277.1746968 + heat_capacity: 99.4730830 + +- temperature: 1168.0000000 + free_energy: -207.0530539 + entropy: 277.3451743 + heat_capacity: 99.4741090 + +- temperature: 1170.0000000 + free_energy: -207.6079145 + entropy: 277.5153619 + heat_capacity: 99.4751297 + +- temperature: 1172.0000000 + free_energy: -208.1631151 + entropy: 277.6852605 + heat_capacity: 99.4761453 + +- temperature: 1174.0000000 + free_energy: -208.7186553 + entropy: 277.8548712 + heat_capacity: 99.4771557 + +- temperature: 1176.0000000 + free_energy: -209.2745344 + entropy: 278.0241949 + heat_capacity: 99.4781609 + +- temperature: 1178.0000000 + free_energy: -209.8307519 + entropy: 278.1932326 + heat_capacity: 99.4791610 + +- temperature: 1180.0000000 + free_energy: -210.3873072 + entropy: 278.3619853 + heat_capacity: 99.4801561 + +- temperature: 1182.0000000 + free_energy: -210.9441996 + entropy: 278.5304538 + heat_capacity: 99.4811462 + +- temperature: 1184.0000000 + free_energy: -211.5014288 + entropy: 278.6986392 + heat_capacity: 99.4821312 + +- temperature: 1186.0000000 + free_energy: -212.0589940 + entropy: 278.8665424 + heat_capacity: 99.4831113 + +- temperature: 1188.0000000 + free_energy: -212.6168948 + entropy: 279.0341643 + heat_capacity: 99.4840865 + +- temperature: 1190.0000000 + free_energy: -213.1751305 + entropy: 279.2015060 + heat_capacity: 99.4850567 + +- temperature: 1192.0000000 + free_energy: -213.7337006 + entropy: 279.3685682 + heat_capacity: 99.4860221 + +- temperature: 1194.0000000 + free_energy: -214.2926046 + entropy: 279.5353520 + heat_capacity: 99.4869827 + +- temperature: 1196.0000000 + free_energy: -214.8518418 + entropy: 279.7018582 + heat_capacity: 99.4879384 + +- temperature: 1198.0000000 + free_energy: -215.4114118 + entropy: 279.8680879 + heat_capacity: 99.4888894 + +- temperature: 1200.0000000 + free_energy: -215.9713140 + entropy: 280.0340418 + heat_capacity: 99.4898357 + +- temperature: 1202.0000000 + free_energy: -216.5315478 + entropy: 280.1997210 + heat_capacity: 99.4907772 + +- temperature: 1204.0000000 + free_energy: -217.0921127 + entropy: 280.3651262 + heat_capacity: 99.4917141 + +- temperature: 1206.0000000 + free_energy: -217.6530081 + entropy: 280.5302585 + heat_capacity: 99.4926464 + +- temperature: 1208.0000000 + free_energy: -218.2142335 + entropy: 280.6951187 + heat_capacity: 99.4935740 + +- temperature: 1210.0000000 + free_energy: -218.7757884 + entropy: 280.8597077 + heat_capacity: 99.4944970 + +- temperature: 1212.0000000 + free_energy: -219.3376722 + entropy: 281.0240264 + heat_capacity: 99.4954155 + +- temperature: 1214.0000000 + free_energy: -219.8998843 + entropy: 281.1880757 + heat_capacity: 99.4963295 + +- temperature: 1216.0000000 + free_energy: -220.4624243 + entropy: 281.3518565 + heat_capacity: 99.4972390 + +- temperature: 1218.0000000 + free_energy: -221.0252916 + entropy: 281.5153696 + heat_capacity: 99.4981440 + +- temperature: 1220.0000000 + free_energy: -221.5884856 + entropy: 281.6786159 + heat_capacity: 99.4990446 + +- temperature: 1222.0000000 + free_energy: -222.1520059 + entropy: 281.8415962 + heat_capacity: 99.4999407 + +- temperature: 1224.0000000 + free_energy: -222.7158518 + entropy: 282.0043115 + heat_capacity: 99.5008325 + +- temperature: 1226.0000000 + free_energy: -223.2800229 + entropy: 282.1667626 + heat_capacity: 99.5017200 + +- temperature: 1228.0000000 + free_energy: -223.8445187 + entropy: 282.3289504 + heat_capacity: 99.5026031 + +- temperature: 1230.0000000 + free_energy: -224.4093386 + entropy: 282.4908756 + heat_capacity: 99.5034820 + +- temperature: 1232.0000000 + free_energy: -224.9744820 + entropy: 282.6525392 + heat_capacity: 99.5043565 + +- temperature: 1234.0000000 + free_energy: -225.5399486 + entropy: 282.8139420 + heat_capacity: 99.5052269 + +- temperature: 1236.0000000 + free_energy: -226.1057376 + entropy: 282.9750848 + heat_capacity: 99.5060930 + +- temperature: 1238.0000000 + free_energy: -226.6718487 + entropy: 283.1359685 + heat_capacity: 99.5069550 + +- temperature: 1240.0000000 + free_energy: -227.2382813 + entropy: 283.2965938 + heat_capacity: 99.5078127 + +- temperature: 1242.0000000 + free_energy: -227.8050349 + entropy: 283.4569617 + heat_capacity: 99.5086664 + +- temperature: 1244.0000000 + free_energy: -228.3721090 + entropy: 283.6170729 + heat_capacity: 99.5095160 + +- temperature: 1246.0000000 + free_energy: -228.9395030 + entropy: 283.7769283 + heat_capacity: 99.5103615 + +- temperature: 1248.0000000 + free_energy: -229.5072165 + entropy: 283.9365286 + heat_capacity: 99.5112029 + +- temperature: 1250.0000000 + free_energy: -230.0752490 + entropy: 284.0958747 + heat_capacity: 99.5120403 + +- temperature: 1252.0000000 + free_energy: -230.6435999 + entropy: 284.2549674 + heat_capacity: 99.5128737 + +- temperature: 1254.0000000 + free_energy: -231.2122687 + entropy: 284.4138075 + heat_capacity: 99.5137032 + +- temperature: 1256.0000000 + free_energy: -231.7812549 + entropy: 284.5723957 + heat_capacity: 99.5145287 + +- temperature: 1258.0000000 + free_energy: -232.3505581 + entropy: 284.7307330 + heat_capacity: 99.5153502 + +- temperature: 1260.0000000 + free_energy: -232.9201777 + entropy: 284.8888200 + heat_capacity: 99.5161679 + +- temperature: 1262.0000000 + free_energy: -233.4901132 + entropy: 285.0466576 + heat_capacity: 99.5169817 + +- temperature: 1264.0000000 + free_energy: -234.0603642 + entropy: 285.2042465 + heat_capacity: 99.5177917 + +- temperature: 1266.0000000 + free_energy: -234.6309300 + entropy: 285.3615876 + heat_capacity: 99.5185978 + +- temperature: 1268.0000000 + free_energy: -235.2018104 + entropy: 285.5186815 + heat_capacity: 99.5194001 + +- temperature: 1270.0000000 + free_energy: -235.7730046 + entropy: 285.6755291 + heat_capacity: 99.5201987 + +- temperature: 1272.0000000 + free_energy: -236.3445123 + entropy: 285.8321312 + heat_capacity: 99.5209934 + +- temperature: 1274.0000000 + free_energy: -236.9163330 + entropy: 285.9884885 + heat_capacity: 99.5217845 + +- temperature: 1276.0000000 + free_energy: -237.4884661 + entropy: 286.1446018 + heat_capacity: 99.5225719 + +- temperature: 1278.0000000 + free_energy: -238.0609112 + entropy: 286.3004717 + heat_capacity: 99.5233555 + +- temperature: 1280.0000000 + free_energy: -238.6336678 + entropy: 286.4560992 + heat_capacity: 99.5241356 + +- temperature: 1282.0000000 + free_energy: -239.2067354 + entropy: 286.6114849 + heat_capacity: 99.5249119 + +- temperature: 1284.0000000 + free_energy: -239.7801136 + entropy: 286.7666296 + heat_capacity: 99.5256847 + +- temperature: 1286.0000000 + free_energy: -240.3538018 + entropy: 286.9215340 + heat_capacity: 99.5264539 + +- temperature: 1288.0000000 + free_energy: -240.9277996 + entropy: 287.0761989 + heat_capacity: 99.5272195 + +- temperature: 1290.0000000 + free_energy: -241.5021064 + entropy: 287.2306250 + heat_capacity: 99.5279815 + +- temperature: 1292.0000000 + free_energy: -242.0767219 + entropy: 287.3848131 + heat_capacity: 99.5287400 + +- temperature: 1294.0000000 + free_energy: -242.6516455 + entropy: 287.5387638 + heat_capacity: 99.5294950 + +- temperature: 1296.0000000 + free_energy: -243.2268768 + entropy: 287.6924779 + heat_capacity: 99.5302466 + +- temperature: 1298.0000000 + free_energy: -243.8024153 + entropy: 287.8459561 + heat_capacity: 99.5309947 + +- temperature: 1300.0000000 + free_energy: -244.3782605 + entropy: 287.9991992 + heat_capacity: 99.5317393 + +- temperature: 1302.0000000 + free_energy: -244.9544119 + entropy: 288.1522079 + heat_capacity: 99.5324805 + +- temperature: 1304.0000000 + free_energy: -245.5308692 + entropy: 288.3049828 + heat_capacity: 99.5332183 + +- temperature: 1306.0000000 + free_energy: -246.1076317 + entropy: 288.4575247 + heat_capacity: 99.5339527 + +- temperature: 1308.0000000 + free_energy: -246.6846991 + entropy: 288.6098344 + heat_capacity: 99.5346838 + +- temperature: 1310.0000000 + free_energy: -247.2620709 + entropy: 288.7619124 + heat_capacity: 99.5354116 + +- temperature: 1312.0000000 + free_energy: -247.8397466 + entropy: 288.9137595 + heat_capacity: 99.5361360 + +- temperature: 1314.0000000 + free_energy: -248.4177258 + entropy: 289.0653764 + heat_capacity: 99.5368571 + +- temperature: 1316.0000000 + free_energy: -248.9960080 + entropy: 289.2167639 + heat_capacity: 99.5375750 + +- temperature: 1318.0000000 + free_energy: -249.5745927 + entropy: 289.3679225 + heat_capacity: 99.5382896 + +- temperature: 1320.0000000 + free_energy: -250.1534795 + entropy: 289.5188530 + heat_capacity: 99.5390009 + +- temperature: 1322.0000000 + free_energy: -250.7326679 + entropy: 289.6695561 + heat_capacity: 99.5397090 + +- temperature: 1324.0000000 + free_energy: -251.3121576 + entropy: 289.8200324 + heat_capacity: 99.5404140 + +- temperature: 1326.0000000 + free_energy: -251.8919479 + entropy: 289.9702826 + heat_capacity: 99.5411157 + +- temperature: 1328.0000000 + free_energy: -252.4720385 + entropy: 290.1203074 + heat_capacity: 99.5418143 + +- temperature: 1330.0000000 + free_energy: -253.0524290 + entropy: 290.2701076 + heat_capacity: 99.5425098 + +- temperature: 1332.0000000 + free_energy: -253.6331188 + entropy: 290.4196836 + heat_capacity: 99.5432021 + +- temperature: 1334.0000000 + free_energy: -254.2141076 + entropy: 290.5690363 + heat_capacity: 99.5438914 + +- temperature: 1336.0000000 + free_energy: -254.7953948 + entropy: 290.7181663 + heat_capacity: 99.5445775 + +- temperature: 1338.0000000 + free_energy: -255.3769801 + entropy: 290.8670742 + heat_capacity: 99.5452606 + +- temperature: 1340.0000000 + free_energy: -255.9588630 + entropy: 291.0157607 + heat_capacity: 99.5459406 + +- temperature: 1342.0000000 + free_energy: -256.5410430 + entropy: 291.1642265 + heat_capacity: 99.5466176 + +- temperature: 1344.0000000 + free_energy: -257.1235197 + entropy: 291.3124722 + heat_capacity: 99.5472916 + +- temperature: 1346.0000000 + free_energy: -257.7062927 + entropy: 291.4604984 + heat_capacity: 99.5479626 + +- temperature: 1348.0000000 + free_energy: -258.2893616 + entropy: 291.6083058 + heat_capacity: 99.5486306 + +- temperature: 1350.0000000 + free_energy: -258.8727258 + entropy: 291.7558951 + heat_capacity: 99.5492957 + +- temperature: 1352.0000000 + free_energy: -259.4563850 + entropy: 291.9032669 + heat_capacity: 99.5499578 + +- temperature: 1354.0000000 + free_energy: -260.0403387 + entropy: 292.0504219 + heat_capacity: 99.5506170 + +- temperature: 1356.0000000 + free_energy: -260.6245866 + entropy: 292.1973606 + heat_capacity: 99.5512733 + +- temperature: 1358.0000000 + free_energy: -261.2091280 + entropy: 292.3440836 + heat_capacity: 99.5519267 + +- temperature: 1360.0000000 + free_energy: -261.7939627 + entropy: 292.4905918 + heat_capacity: 99.5525772 + +- temperature: 1362.0000000 + free_energy: -262.3790903 + entropy: 292.6368856 + heat_capacity: 99.5532248 + +- temperature: 1364.0000000 + free_energy: -262.9645101 + entropy: 292.7829656 + heat_capacity: 99.5538697 + +- temperature: 1366.0000000 + free_energy: -263.5502220 + entropy: 292.9288326 + heat_capacity: 99.5545117 + +- temperature: 1368.0000000 + free_energy: -264.1362253 + entropy: 293.0744871 + heat_capacity: 99.5551509 + +- temperature: 1370.0000000 + free_energy: -264.7225198 + entropy: 293.2199297 + heat_capacity: 99.5557873 + +- temperature: 1372.0000000 + free_energy: -265.3091049 + entropy: 293.3651611 + heat_capacity: 99.5564209 + +- temperature: 1374.0000000 + free_energy: -265.8959803 + entropy: 293.5101819 + heat_capacity: 99.5570518 + +- temperature: 1376.0000000 + free_energy: -266.4831455 + entropy: 293.6549926 + heat_capacity: 99.5576799 + +- temperature: 1378.0000000 + free_energy: -267.0706001 + entropy: 293.7995939 + heat_capacity: 99.5583053 + +- temperature: 1380.0000000 + free_energy: -267.6583437 + entropy: 293.9439865 + heat_capacity: 99.5589280 + +- temperature: 1382.0000000 + free_energy: -268.2463759 + entropy: 294.0881708 + heat_capacity: 99.5595480 + +- temperature: 1384.0000000 + free_energy: -268.8346963 + entropy: 294.2321474 + heat_capacity: 99.5601653 + +- temperature: 1386.0000000 + free_energy: -269.4233044 + entropy: 294.3759171 + heat_capacity: 99.5607799 + +- temperature: 1388.0000000 + free_energy: -270.0121998 + entropy: 294.5194803 + heat_capacity: 99.5613919 + +- temperature: 1390.0000000 + free_energy: -270.6013822 + entropy: 294.6628377 + heat_capacity: 99.5620013 + +- temperature: 1392.0000000 + free_energy: -271.1908510 + entropy: 294.8059899 + heat_capacity: 99.5626080 + +- temperature: 1394.0000000 + free_energy: -271.7806060 + entropy: 294.9489374 + heat_capacity: 99.5632122 + +- temperature: 1396.0000000 + free_energy: -272.3706466 + entropy: 295.0916808 + heat_capacity: 99.5638137 + +- temperature: 1398.0000000 + free_energy: -272.9609726 + entropy: 295.2342207 + heat_capacity: 99.5644127 + +- temperature: 1400.0000000 + free_energy: -273.5515834 + entropy: 295.3765577 + heat_capacity: 99.5650091 + +- temperature: 1402.0000000 + free_energy: -274.1424787 + entropy: 295.5186923 + heat_capacity: 99.5656030 + +- temperature: 1404.0000000 + free_energy: -274.7336580 + entropy: 295.6606252 + heat_capacity: 99.5661944 + +- temperature: 1406.0000000 + free_energy: -275.3251210 + entropy: 295.8023569 + heat_capacity: 99.5667832 + +- temperature: 1408.0000000 + free_energy: -275.9168673 + entropy: 295.9438880 + heat_capacity: 99.5673695 + +- temperature: 1410.0000000 + free_energy: -276.5088965 + entropy: 296.0852189 + heat_capacity: 99.5679534 + +- temperature: 1412.0000000 + free_energy: -277.1012081 + entropy: 296.2263504 + heat_capacity: 99.5685347 + +- temperature: 1414.0000000 + free_energy: -277.6938017 + entropy: 296.3672830 + heat_capacity: 99.5691137 + +- temperature: 1416.0000000 + free_energy: -278.2866771 + entropy: 296.5080171 + heat_capacity: 99.5696901 + +- temperature: 1418.0000000 + free_energy: -278.8798337 + entropy: 296.6485535 + heat_capacity: 99.5702642 + +- temperature: 1420.0000000 + free_energy: -279.4732711 + entropy: 296.7888925 + heat_capacity: 99.5708358 + +- temperature: 1422.0000000 + free_energy: -280.0669891 + entropy: 296.9290349 + heat_capacity: 99.5714050 + +- temperature: 1424.0000000 + free_energy: -280.6609872 + entropy: 297.0689810 + heat_capacity: 99.5719718 + +- temperature: 1426.0000000 + free_energy: -281.2552649 + entropy: 297.2087316 + heat_capacity: 99.5725362 + +- temperature: 1428.0000000 + free_energy: -281.8498219 + entropy: 297.3482871 + heat_capacity: 99.5730983 + +- temperature: 1430.0000000 + free_energy: -282.4446579 + entropy: 297.4876480 + heat_capacity: 99.5736580 + +- temperature: 1432.0000000 + free_energy: -283.0397724 + entropy: 297.6268150 + heat_capacity: 99.5742154 + +- temperature: 1434.0000000 + free_energy: -283.6351650 + entropy: 297.7657885 + heat_capacity: 99.5747705 + +- temperature: 1436.0000000 + free_energy: -284.2308354 + entropy: 297.9045690 + heat_capacity: 99.5753232 + +- temperature: 1438.0000000 + free_energy: -284.8267832 + entropy: 298.0431572 + heat_capacity: 99.5758737 + +- temperature: 1440.0000000 + free_energy: -285.4230079 + entropy: 298.1815536 + heat_capacity: 99.5764218 + +- temperature: 1442.0000000 + free_energy: -286.0195093 + entropy: 298.3197586 + heat_capacity: 99.5769677 + +- temperature: 1444.0000000 + free_energy: -286.6162868 + entropy: 298.4577728 + heat_capacity: 99.5775113 + +- temperature: 1446.0000000 + free_energy: -287.2133402 + entropy: 298.5955967 + heat_capacity: 99.5780527 + +- temperature: 1448.0000000 + free_energy: -287.8106691 + entropy: 298.7332309 + heat_capacity: 99.5785918 + +- temperature: 1450.0000000 + free_energy: -288.4082730 + entropy: 298.8706759 + heat_capacity: 99.5791288 + +- temperature: 1452.0000000 + free_energy: -289.0061517 + entropy: 299.0079321 + heat_capacity: 99.5796635 + +- temperature: 1454.0000000 + free_energy: -289.6043046 + entropy: 299.1450002 + heat_capacity: 99.5801960 + +- temperature: 1456.0000000 + free_energy: -290.2027316 + entropy: 299.2818806 + heat_capacity: 99.5807263 + +- temperature: 1458.0000000 + free_energy: -290.8014320 + entropy: 299.4185738 + heat_capacity: 99.5812544 + +- temperature: 1460.0000000 + free_energy: -291.4004057 + entropy: 299.5550804 + heat_capacity: 99.5817804 + +- temperature: 1462.0000000 + free_energy: -291.9996522 + entropy: 299.6914008 + heat_capacity: 99.5823042 + +- temperature: 1464.0000000 + free_energy: -292.5991712 + entropy: 299.8275355 + heat_capacity: 99.5828259 + +- temperature: 1466.0000000 + free_energy: -293.1989623 + entropy: 299.9634852 + heat_capacity: 99.5833454 + +- temperature: 1468.0000000 + free_energy: -293.7990250 + entropy: 300.0992501 + heat_capacity: 99.5838629 + +- temperature: 1470.0000000 + free_energy: -294.3993591 + entropy: 300.2348310 + heat_capacity: 99.5843782 + +- temperature: 1472.0000000 + free_energy: -294.9999642 + entropy: 300.3702282 + heat_capacity: 99.5848914 + +- temperature: 1474.0000000 + free_energy: -295.6008399 + entropy: 300.5054423 + heat_capacity: 99.5854026 + +- temperature: 1476.0000000 + free_energy: -296.2019859 + entropy: 300.6404737 + heat_capacity: 99.5859116 + +- temperature: 1478.0000000 + free_energy: -296.8034017 + entropy: 300.7753230 + heat_capacity: 99.5864186 + +- temperature: 1480.0000000 + free_energy: -297.4050870 + entropy: 300.9099906 + heat_capacity: 99.5869236 + +- temperature: 1482.0000000 + free_energy: -298.0070415 + entropy: 301.0444770 + heat_capacity: 99.5874265 + +- temperature: 1484.0000000 + free_energy: -298.6092648 + entropy: 301.1787827 + heat_capacity: 99.5879274 + +- temperature: 1486.0000000 + free_energy: -299.2117566 + entropy: 301.3129082 + heat_capacity: 99.5884263 + +- temperature: 1488.0000000 + free_energy: -299.8145163 + entropy: 301.4468540 + heat_capacity: 99.5889232 + +- temperature: 1490.0000000 + free_energy: -300.4175439 + entropy: 301.5806205 + heat_capacity: 99.5894181 + +- temperature: 1492.0000000 + free_energy: -301.0208387 + entropy: 301.7142083 + heat_capacity: 99.5899110 + +- temperature: 1494.0000000 + free_energy: -301.6244006 + entropy: 301.8476178 + heat_capacity: 99.5904019 + +- temperature: 1496.0000000 + free_energy: -302.2282291 + entropy: 301.9808494 + heat_capacity: 99.5908908 + +- temperature: 1498.0000000 + free_energy: -302.8323238 + entropy: 302.1139037 + heat_capacity: 99.5913778 + +- temperature: 1500.0000000 + free_energy: -303.4366846 + entropy: 302.2467812 + heat_capacity: 99.5918629 + +- temperature: 1502.0000000 + free_energy: -304.0413109 + entropy: 302.3794822 + heat_capacity: 99.5923460 + +- temperature: 1504.0000000 + free_energy: -304.6462024 + entropy: 302.5120073 + heat_capacity: 99.5928272 + +- temperature: 1506.0000000 + free_energy: -305.2513588 + entropy: 302.6443569 + heat_capacity: 99.5933065 + +- temperature: 1508.0000000 + free_energy: -305.8567797 + entropy: 302.7765315 + heat_capacity: 99.5937839 + +- temperature: 1510.0000000 + free_energy: -306.4624648 + entropy: 302.9085315 + heat_capacity: 99.5942594 + +- temperature: 1512.0000000 + free_energy: -307.0684137 + entropy: 303.0403575 + heat_capacity: 99.5947330 + +- temperature: 1514.0000000 + free_energy: -307.6746261 + entropy: 303.1720098 + heat_capacity: 99.5952048 + +- temperature: 1516.0000000 + free_energy: -308.2811016 + entropy: 303.3034890 + heat_capacity: 99.5956747 + +- temperature: 1518.0000000 + free_energy: -308.8878399 + entropy: 303.4347954 + heat_capacity: 99.5961427 + +- temperature: 1520.0000000 + free_energy: -309.4948407 + entropy: 303.5659295 + heat_capacity: 99.5966089 + +- temperature: 1522.0000000 + free_energy: -310.1021035 + entropy: 303.6968919 + heat_capacity: 99.5970732 + +- temperature: 1524.0000000 + free_energy: -310.7096281 + entropy: 303.8276828 + heat_capacity: 99.5975358 + +- temperature: 1526.0000000 + free_energy: -311.3174141 + entropy: 303.9583029 + heat_capacity: 99.5979965 + +- temperature: 1528.0000000 + free_energy: -311.9254612 + entropy: 304.0887524 + heat_capacity: 99.5984554 + +- temperature: 1530.0000000 + free_energy: -312.5337690 + entropy: 304.2190320 + heat_capacity: 99.5989125 + +- temperature: 1532.0000000 + free_energy: -313.1423372 + entropy: 304.3491419 + heat_capacity: 99.5993678 + +- temperature: 1534.0000000 + free_energy: -313.7511655 + entropy: 304.4790827 + heat_capacity: 99.5998214 + +- temperature: 1536.0000000 + free_energy: -314.3602535 + entropy: 304.6088547 + heat_capacity: 99.6002732 + +- temperature: 1538.0000000 + free_energy: -314.9696008 + entropy: 304.7384585 + heat_capacity: 99.6007232 + +- temperature: 1540.0000000 + free_energy: -315.5792072 + entropy: 304.8678945 + heat_capacity: 99.6011715 + +- temperature: 1542.0000000 + free_energy: -316.1890723 + entropy: 304.9971630 + heat_capacity: 99.6016180 + +- temperature: 1544.0000000 + free_energy: -316.7991957 + entropy: 305.1262646 + heat_capacity: 99.6020629 + +- temperature: 1546.0000000 + free_energy: -317.4095772 + entropy: 305.2551996 + heat_capacity: 99.6025059 + +- temperature: 1548.0000000 + free_energy: -318.0202164 + entropy: 305.3839685 + heat_capacity: 99.6029473 + +- temperature: 1550.0000000 + free_energy: -318.6311130 + entropy: 305.5125717 + heat_capacity: 99.6033870 + +- temperature: 1552.0000000 + free_energy: -319.2422666 + entropy: 305.6410096 + heat_capacity: 99.6038250 + +- temperature: 1554.0000000 + free_energy: -319.8536769 + entropy: 305.7692827 + heat_capacity: 99.6042613 + +- temperature: 1556.0000000 + free_energy: -320.4653436 + entropy: 305.8973914 + heat_capacity: 99.6046959 + +- temperature: 1558.0000000 + free_energy: -321.0772664 + entropy: 306.0253361 + heat_capacity: 99.6051288 + +- temperature: 1560.0000000 + free_energy: -321.6894449 + entropy: 306.1531172 + heat_capacity: 99.6055601 + +- temperature: 1562.0000000 + free_energy: -322.3018787 + entropy: 306.2807351 + heat_capacity: 99.6059897 + +- temperature: 1564.0000000 + free_energy: -322.9145677 + entropy: 306.4081903 + heat_capacity: 99.6064177 + +- temperature: 1566.0000000 + free_energy: -323.5275114 + entropy: 306.5354831 + heat_capacity: 99.6068441 + +- temperature: 1568.0000000 + free_energy: -324.1407095 + entropy: 306.6626140 + heat_capacity: 99.6072688 + +- temperature: 1570.0000000 + free_energy: -324.7541617 + entropy: 306.7895834 + heat_capacity: 99.6076919 + +- temperature: 1572.0000000 + free_energy: -325.3678677 + entropy: 306.9163917 + heat_capacity: 99.6081134 + +- temperature: 1574.0000000 + free_energy: -325.9818272 + entropy: 307.0430393 + heat_capacity: 99.6085333 + +- temperature: 1576.0000000 + free_energy: -326.5960398 + entropy: 307.1695266 + heat_capacity: 99.6089516 + +- temperature: 1578.0000000 + free_energy: -327.2105052 + entropy: 307.2958540 + heat_capacity: 99.6093683 + +- temperature: 1580.0000000 + free_energy: -327.8252231 + entropy: 307.4220220 + heat_capacity: 99.6097834 + +- temperature: 1582.0000000 + free_energy: -328.4401932 + entropy: 307.5480308 + heat_capacity: 99.6101969 + +- temperature: 1584.0000000 + free_energy: -329.0554151 + entropy: 307.6738810 + heat_capacity: 99.6106089 + +- temperature: 1586.0000000 + free_energy: -329.6708886 + entropy: 307.7995729 + heat_capacity: 99.6110194 + +- temperature: 1588.0000000 + free_energy: -330.2866133 + entropy: 307.9251069 + heat_capacity: 99.6114283 + +- temperature: 1590.0000000 + free_energy: -330.9025889 + entropy: 308.0504834 + heat_capacity: 99.6118356 + +- temperature: 1592.0000000 + free_energy: -331.5188151 + entropy: 308.1757029 + heat_capacity: 99.6122414 + +- temperature: 1594.0000000 + free_energy: -332.1352916 + entropy: 308.3007656 + heat_capacity: 99.6126457 + +- temperature: 1596.0000000 + free_energy: -332.7520181 + entropy: 308.4256720 + heat_capacity: 99.6130485 + +- temperature: 1598.0000000 + free_energy: -333.3689942 + entropy: 308.5504225 + heat_capacity: 99.6134498 + +- temperature: 1600.0000000 + free_energy: -333.9862197 + entropy: 308.6750174 + heat_capacity: 99.6138496 + +- temperature: 1602.0000000 + free_energy: -334.6036942 + entropy: 308.7994572 + heat_capacity: 99.6142479 + +- temperature: 1604.0000000 + free_energy: -335.2214174 + entropy: 308.9237423 + heat_capacity: 99.6146446 + +- temperature: 1606.0000000 + free_energy: -335.8393890 + entropy: 309.0478729 + heat_capacity: 99.6150400 + +- temperature: 1608.0000000 + free_energy: -336.4576088 + entropy: 309.1718496 + heat_capacity: 99.6154338 + +- temperature: 1610.0000000 + free_energy: -337.0760763 + entropy: 309.2956726 + heat_capacity: 99.6158262 + +- temperature: 1612.0000000 + free_energy: -337.6947914 + entropy: 309.4193424 + heat_capacity: 99.6162171 + +- temperature: 1614.0000000 + free_energy: -338.3137536 + entropy: 309.5428594 + heat_capacity: 99.6166066 + +- temperature: 1616.0000000 + free_energy: -338.9329627 + entropy: 309.6662239 + heat_capacity: 99.6169946 + +- temperature: 1618.0000000 + free_energy: -339.5524184 + entropy: 309.7894362 + heat_capacity: 99.6173812 + +- temperature: 1620.0000000 + free_energy: -340.1721204 + entropy: 309.9124969 + heat_capacity: 99.6177664 + +- temperature: 1622.0000000 + free_energy: -340.7920683 + entropy: 310.0354062 + heat_capacity: 99.6181501 + +- temperature: 1624.0000000 + free_energy: -341.4122619 + entropy: 310.1581645 + heat_capacity: 99.6185324 + +- temperature: 1626.0000000 + free_energy: -342.0327008 + entropy: 310.2807721 + heat_capacity: 99.6189133 + +- temperature: 1628.0000000 + free_energy: -342.6533849 + entropy: 310.4032296 + heat_capacity: 99.6192929 + +- temperature: 1630.0000000 + free_energy: -343.2743137 + entropy: 310.5255371 + heat_capacity: 99.6196710 + +- temperature: 1632.0000000 + free_energy: -343.8954869 + entropy: 310.6476951 + heat_capacity: 99.6200477 + +- temperature: 1634.0000000 + free_energy: -344.5169043 + entropy: 310.7697040 + heat_capacity: 99.6204231 + +- temperature: 1636.0000000 + free_energy: -345.1385656 + entropy: 310.8915641 + heat_capacity: 99.6207971 + +- temperature: 1638.0000000 + free_energy: -345.7604705 + entropy: 311.0132758 + heat_capacity: 99.6211697 + +- temperature: 1640.0000000 + free_energy: -346.3826186 + entropy: 311.1348394 + heat_capacity: 99.6215410 + +- temperature: 1642.0000000 + free_energy: -347.0050098 + entropy: 311.2562552 + heat_capacity: 99.6219109 + +- temperature: 1644.0000000 + free_energy: -347.6276436 + entropy: 311.3775238 + heat_capacity: 99.6222794 + +- temperature: 1646.0000000 + free_energy: -348.2505198 + entropy: 311.4986453 + heat_capacity: 99.6226466 + +- temperature: 1648.0000000 + free_energy: -348.8736380 + entropy: 311.6196203 + heat_capacity: 99.6230125 + +- temperature: 1650.0000000 + free_energy: -349.4969981 + entropy: 311.7404489 + heat_capacity: 99.6233771 + +- temperature: 1652.0000000 + free_energy: -350.1205997 + entropy: 311.8611316 + heat_capacity: 99.6237403 + +- temperature: 1654.0000000 + free_energy: -350.7444426 + entropy: 311.9816687 + heat_capacity: 99.6241022 + +- temperature: 1656.0000000 + free_energy: -351.3685263 + entropy: 312.1020606 + heat_capacity: 99.6244628 + +- temperature: 1658.0000000 + free_energy: -351.9928507 + entropy: 312.2223076 + heat_capacity: 99.6248222 + +- temperature: 1660.0000000 + free_energy: -352.6174155 + entropy: 312.3424101 + heat_capacity: 99.6251802 + +- temperature: 1662.0000000 + free_energy: -353.2422203 + entropy: 312.4623684 + heat_capacity: 99.6255369 + +- temperature: 1664.0000000 + free_energy: -353.8672648 + entropy: 312.5821829 + heat_capacity: 99.6258923 + +- temperature: 1666.0000000 + free_energy: -354.4925489 + entropy: 312.7018539 + heat_capacity: 99.6262465 + +- temperature: 1668.0000000 + free_energy: -355.1180721 + entropy: 312.8213817 + heat_capacity: 99.6265994 + +- temperature: 1670.0000000 + free_energy: -355.7438343 + entropy: 312.9407667 + heat_capacity: 99.6269510 + +- temperature: 1672.0000000 + free_energy: -356.3698351 + entropy: 313.0600092 + heat_capacity: 99.6273014 + +- temperature: 1674.0000000 + free_energy: -356.9960743 + entropy: 313.1791096 + heat_capacity: 99.6276505 + +- temperature: 1676.0000000 + free_energy: -357.6225515 + entropy: 313.2980682 + heat_capacity: 99.6279984 + +- temperature: 1678.0000000 + free_energy: -358.2492664 + entropy: 313.4168854 + heat_capacity: 99.6283450 + +- temperature: 1680.0000000 + free_energy: -358.8762189 + entropy: 313.5355614 + heat_capacity: 99.6286904 + +- temperature: 1682.0000000 + free_energy: -359.5034086 + entropy: 313.6540967 + heat_capacity: 99.6290346 + +- temperature: 1684.0000000 + free_energy: -360.1308352 + entropy: 313.7724914 + heat_capacity: 99.6293775 + +- temperature: 1686.0000000 + free_energy: -360.7584985 + entropy: 313.8907461 + heat_capacity: 99.6297192 + +- temperature: 1688.0000000 + free_energy: -361.3863981 + entropy: 314.0088610 + heat_capacity: 99.6300597 + +- temperature: 1690.0000000 + free_energy: -362.0145338 + entropy: 314.1268364 + heat_capacity: 99.6303990 + +- temperature: 1692.0000000 + free_energy: -362.6429053 + entropy: 314.2446727 + heat_capacity: 99.6307371 + +- temperature: 1694.0000000 + free_energy: -363.2715124 + entropy: 314.3623702 + heat_capacity: 99.6310740 + +- temperature: 1696.0000000 + free_energy: -363.9003547 + entropy: 314.4799292 + heat_capacity: 99.6314098 + +- temperature: 1698.0000000 + free_energy: -364.5294320 + entropy: 314.5973500 + heat_capacity: 99.6317443 + +- temperature: 1700.0000000 + free_energy: -365.1587440 + entropy: 314.7146330 + heat_capacity: 99.6320776 + +- temperature: 1702.0000000 + free_energy: -365.7882905 + entropy: 314.8317786 + heat_capacity: 99.6324098 + +- temperature: 1704.0000000 + free_energy: -366.4180711 + entropy: 314.9487869 + heat_capacity: 99.6327408 + +- temperature: 1706.0000000 + free_energy: -367.0480855 + entropy: 315.0656583 + heat_capacity: 99.6330707 + +- temperature: 1708.0000000 + free_energy: -367.6783336 + entropy: 315.1823932 + heat_capacity: 99.6333994 + +- temperature: 1710.0000000 + free_energy: -368.3088150 + entropy: 315.2989919 + heat_capacity: 99.6337269 + +- temperature: 1712.0000000 + free_energy: -368.9395295 + entropy: 315.4154547 + heat_capacity: 99.6340533 + +- temperature: 1714.0000000 + free_energy: -369.5704767 + entropy: 315.5317819 + heat_capacity: 99.6343786 + +- temperature: 1716.0000000 + free_energy: -370.2016565 + entropy: 315.6479738 + heat_capacity: 99.6347027 + +- temperature: 1718.0000000 + free_energy: -370.8330686 + entropy: 315.7640307 + heat_capacity: 99.6350257 + +- temperature: 1720.0000000 + free_energy: -371.4647126 + entropy: 315.8799530 + heat_capacity: 99.6353476 + +- temperature: 1722.0000000 + free_energy: -372.0965883 + entropy: 315.9957409 + heat_capacity: 99.6356684 + +- temperature: 1724.0000000 + free_energy: -372.7286954 + entropy: 316.1113948 + heat_capacity: 99.6359880 + +- temperature: 1726.0000000 + free_energy: -373.3610338 + entropy: 316.2269150 + heat_capacity: 99.6363065 + +- temperature: 1728.0000000 + free_energy: -373.9936030 + entropy: 316.3423018 + heat_capacity: 99.6366240 + +- temperature: 1730.0000000 + free_energy: -374.6264029 + entropy: 316.4575554 + heat_capacity: 99.6369403 + +- temperature: 1732.0000000 + free_energy: -375.2594331 + entropy: 316.5726763 + heat_capacity: 99.6372555 + +- temperature: 1734.0000000 + free_energy: -375.8926935 + entropy: 316.6876647 + heat_capacity: 99.6375697 + +- temperature: 1736.0000000 + free_energy: -376.5261837 + entropy: 316.8025209 + heat_capacity: 99.6378827 + +- temperature: 1738.0000000 + free_energy: -377.1599035 + entropy: 316.9172452 + heat_capacity: 99.6381947 + +- temperature: 1740.0000000 + free_energy: -377.7938526 + entropy: 317.0318379 + heat_capacity: 99.6385056 + +- temperature: 1742.0000000 + free_energy: -378.4280308 + entropy: 317.1462993 + heat_capacity: 99.6388155 + +- temperature: 1744.0000000 + free_energy: -379.0624377 + entropy: 317.2606297 + heat_capacity: 99.6391243 + +- temperature: 1746.0000000 + free_energy: -379.6970732 + entropy: 317.3748295 + heat_capacity: 99.6394320 + +- temperature: 1748.0000000 + free_energy: -380.3319369 + entropy: 317.4888989 + heat_capacity: 99.6397386 + +- temperature: 1750.0000000 + free_energy: -380.9670287 + entropy: 317.6028382 + heat_capacity: 99.6400443 + +- temperature: 1752.0000000 + free_energy: -381.6023482 + entropy: 317.7166476 + heat_capacity: 99.6403488 + +- temperature: 1754.0000000 + free_energy: -382.2378952 + entropy: 317.8303276 + heat_capacity: 99.6406524 + +- temperature: 1756.0000000 + free_energy: -382.8736694 + entropy: 317.9438784 + heat_capacity: 99.6409549 + +- temperature: 1758.0000000 + free_energy: -383.5096706 + entropy: 318.0573003 + heat_capacity: 99.6412563 + +- temperature: 1760.0000000 + free_energy: -384.1458985 + entropy: 318.1705935 + heat_capacity: 99.6415568 + +- temperature: 1762.0000000 + free_energy: -384.7823529 + entropy: 318.2837585 + heat_capacity: 99.6418562 + +- temperature: 1764.0000000 + free_energy: -385.4190335 + entropy: 318.3967954 + heat_capacity: 99.6421546 + +- temperature: 1766.0000000 + free_energy: -386.0559400 + entropy: 318.5097045 + heat_capacity: 99.6424520 + +- temperature: 1768.0000000 + free_energy: -386.6930722 + entropy: 318.6224862 + heat_capacity: 99.6427484 + +- temperature: 1770.0000000 + free_energy: -387.3304299 + entropy: 318.7351407 + heat_capacity: 99.6430437 + +- temperature: 1772.0000000 + free_energy: -387.9680127 + entropy: 318.8476683 + heat_capacity: 99.6433381 + +- temperature: 1774.0000000 + free_energy: -388.6058205 + entropy: 318.9600693 + heat_capacity: 99.6436315 + +- temperature: 1776.0000000 + free_energy: -389.2438529 + entropy: 319.0723440 + heat_capacity: 99.6439239 + +- temperature: 1778.0000000 + free_energy: -389.8821098 + entropy: 319.1844926 + heat_capacity: 99.6442153 + +- temperature: 1780.0000000 + free_energy: -390.5205908 + entropy: 319.2965155 + heat_capacity: 99.6445058 + +- temperature: 1782.0000000 + free_energy: -391.1592957 + entropy: 319.4084130 + heat_capacity: 99.6447952 + +- temperature: 1784.0000000 + free_energy: -391.7982244 + entropy: 319.5201852 + heat_capacity: 99.6450837 + +- temperature: 1786.0000000 + free_energy: -392.4373764 + entropy: 319.6318325 + heat_capacity: 99.6453712 + +- temperature: 1788.0000000 + free_energy: -393.0767516 + entropy: 319.7433552 + heat_capacity: 99.6456578 + +- temperature: 1790.0000000 + free_energy: -393.7163497 + entropy: 319.8547536 + heat_capacity: 99.6459434 + +- temperature: 1792.0000000 + free_energy: -394.3561705 + entropy: 319.9660278 + heat_capacity: 99.6462280 + +- temperature: 1794.0000000 + free_energy: -394.9962138 + entropy: 320.0771783 + heat_capacity: 99.6465117 + +- temperature: 1796.0000000 + free_energy: -395.6364792 + entropy: 320.1882052 + heat_capacity: 99.6467945 + +- temperature: 1798.0000000 + free_energy: -396.2769665 + entropy: 320.2991089 + heat_capacity: 99.6470763 + +- temperature: 1800.0000000 + free_energy: -396.9176755 + entropy: 320.4098895 + heat_capacity: 99.6473572 + +- temperature: 1802.0000000 + free_energy: -397.5586060 + entropy: 320.5205475 + heat_capacity: 99.6476371 + +- temperature: 1804.0000000 + free_energy: -398.1997576 + entropy: 320.6310831 + heat_capacity: 99.6479161 + +- temperature: 1806.0000000 + free_energy: -398.8411302 + entropy: 320.7414964 + heat_capacity: 99.6481942 + +- temperature: 1808.0000000 + free_energy: -399.4827235 + entropy: 320.8517879 + heat_capacity: 99.6484714 + +- temperature: 1810.0000000 + free_energy: -400.1245373 + entropy: 320.9619577 + heat_capacity: 99.6487476 + +- temperature: 1812.0000000 + free_energy: -400.7665713 + entropy: 321.0720062 + heat_capacity: 99.6490229 + +- temperature: 1814.0000000 + free_energy: -401.4088252 + entropy: 321.1819336 + heat_capacity: 99.6492973 + +- temperature: 1816.0000000 + free_energy: -402.0512989 + entropy: 321.2917401 + heat_capacity: 99.6495709 + +- temperature: 1818.0000000 + free_energy: -402.6939921 + entropy: 321.4014261 + heat_capacity: 99.6498435 + +- temperature: 1820.0000000 + free_energy: -403.3369046 + entropy: 321.5109918 + heat_capacity: 99.6501152 + +- temperature: 1822.0000000 + free_energy: -403.9800360 + entropy: 321.6204375 + heat_capacity: 99.6503860 + +- temperature: 1824.0000000 + free_energy: -404.6233862 + entropy: 321.7297633 + heat_capacity: 99.6506560 + +- temperature: 1826.0000000 + free_energy: -405.2669550 + entropy: 321.8389697 + heat_capacity: 99.6509250 + +- temperature: 1828.0000000 + free_energy: -405.9107420 + entropy: 321.9480568 + heat_capacity: 99.6511932 + +- temperature: 1830.0000000 + free_energy: -406.5547471 + entropy: 322.0570249 + heat_capacity: 99.6514605 + +- temperature: 1832.0000000 + free_energy: -407.1989700 + entropy: 322.1658743 + heat_capacity: 99.6517269 + +- temperature: 1834.0000000 + free_energy: -407.8434105 + entropy: 322.2746052 + heat_capacity: 99.6519924 + +- temperature: 1836.0000000 + free_energy: -408.4880684 + entropy: 322.3832179 + heat_capacity: 99.6522571 + +- temperature: 1838.0000000 + free_energy: -409.1329433 + entropy: 322.4917126 + heat_capacity: 99.6525209 + +- temperature: 1840.0000000 + free_energy: -409.7780352 + entropy: 322.6000896 + heat_capacity: 99.6527839 + +- temperature: 1842.0000000 + free_energy: -410.4233436 + entropy: 322.7083492 + heat_capacity: 99.6530460 + +- temperature: 1844.0000000 + free_energy: -411.0688685 + entropy: 322.8164915 + heat_capacity: 99.6533073 + +- temperature: 1846.0000000 + free_energy: -411.7146095 + entropy: 322.9245169 + heat_capacity: 99.6535677 + +- temperature: 1848.0000000 + free_energy: -412.3605665 + entropy: 323.0324257 + heat_capacity: 99.6538272 + +- temperature: 1850.0000000 + free_energy: -413.0067391 + entropy: 323.1402179 + heat_capacity: 99.6540860 + +- temperature: 1852.0000000 + free_energy: -413.6531273 + entropy: 323.2478940 + heat_capacity: 99.6543439 + +- temperature: 1854.0000000 + free_energy: -414.2997306 + entropy: 323.3554542 + heat_capacity: 99.6546009 + +- temperature: 1856.0000000 + free_energy: -414.9465490 + entropy: 323.4628986 + heat_capacity: 99.6548571 + +- temperature: 1858.0000000 + free_energy: -415.5935822 + entropy: 323.5702277 + heat_capacity: 99.6551125 + +- temperature: 1860.0000000 + free_energy: -416.2408298 + entropy: 323.6774415 + heat_capacity: 99.6553671 + +- temperature: 1862.0000000 + free_energy: -416.8882918 + entropy: 323.7845404 + heat_capacity: 99.6556209 + +- temperature: 1864.0000000 + free_energy: -417.5359679 + entropy: 323.8915245 + heat_capacity: 99.6558738 + +- temperature: 1866.0000000 + free_energy: -418.1838579 + entropy: 323.9983943 + heat_capacity: 99.6561259 + +- temperature: 1868.0000000 + free_energy: -418.8319614 + entropy: 324.1051498 + heat_capacity: 99.6563773 + +- temperature: 1870.0000000 + free_energy: -419.4802784 + entropy: 324.2117913 + heat_capacity: 99.6566278 + +- temperature: 1872.0000000 + free_energy: -420.1288085 + entropy: 324.3183191 + heat_capacity: 99.6568775 + +- temperature: 1874.0000000 + free_energy: -420.7775516 + entropy: 324.4247334 + heat_capacity: 99.6571264 + +- temperature: 1876.0000000 + free_energy: -421.4265074 + entropy: 324.5310345 + heat_capacity: 99.6573745 + +- temperature: 1878.0000000 + free_energy: -422.0756756 + entropy: 324.6372226 + heat_capacity: 99.6576219 + +- temperature: 1880.0000000 + free_energy: -422.7250562 + entropy: 324.7432979 + heat_capacity: 99.6578684 + +- temperature: 1882.0000000 + free_energy: -423.3746488 + entropy: 324.8492607 + heat_capacity: 99.6581142 + +- temperature: 1884.0000000 + free_energy: -424.0244532 + entropy: 324.9551112 + heat_capacity: 99.6583591 + +- temperature: 1886.0000000 + free_energy: -424.6744691 + entropy: 325.0608496 + heat_capacity: 99.6586033 + +- temperature: 1888.0000000 + free_energy: -425.3246965 + entropy: 325.1664763 + heat_capacity: 99.6588468 + +- temperature: 1890.0000000 + free_energy: -425.9751350 + entropy: 325.2719913 + heat_capacity: 99.6590894 + +- temperature: 1892.0000000 + free_energy: -426.6257844 + entropy: 325.3773950 + heat_capacity: 99.6593313 + +- temperature: 1894.0000000 + free_energy: -427.2766445 + entropy: 325.4826877 + heat_capacity: 99.6595724 + +- temperature: 1896.0000000 + free_energy: -427.9277150 + entropy: 325.5878694 + heat_capacity: 99.6598128 + +- temperature: 1898.0000000 + free_energy: -428.5789959 + entropy: 325.6929405 + heat_capacity: 99.6600524 + +- temperature: 1900.0000000 + free_energy: -429.2304867 + entropy: 325.7979012 + heat_capacity: 99.6602912 + +- temperature: 1902.0000000 + free_energy: -429.8821874 + entropy: 325.9027517 + heat_capacity: 99.6605293 + +- temperature: 1904.0000000 + free_energy: -430.5340977 + entropy: 326.0074923 + heat_capacity: 99.6607667 + +- temperature: 1906.0000000 + free_energy: -431.1862173 + entropy: 326.1121232 + heat_capacity: 99.6610033 + +- temperature: 1908.0000000 + free_energy: -431.8385461 + entropy: 326.2166445 + heat_capacity: 99.6612391 + +- temperature: 1910.0000000 + free_energy: -432.4910838 + entropy: 326.3210566 + heat_capacity: 99.6614742 + +- temperature: 1912.0000000 + free_energy: -433.1438302 + entropy: 326.4253597 + heat_capacity: 99.6617086 + +- temperature: 1914.0000000 + free_energy: -433.7967852 + entropy: 326.5295540 + heat_capacity: 99.6619423 + +- temperature: 1916.0000000 + free_energy: -434.4499484 + entropy: 326.6336397 + heat_capacity: 99.6621752 + +- temperature: 1918.0000000 + free_energy: -435.1033197 + entropy: 326.7376171 + heat_capacity: 99.6624074 + +- temperature: 1920.0000000 + free_energy: -435.7568988 + entropy: 326.8414863 + heat_capacity: 99.6626388 + +- temperature: 1922.0000000 + free_energy: -436.4106855 + entropy: 326.9452477 + heat_capacity: 99.6628696 + +- temperature: 1924.0000000 + free_energy: -437.0646797 + entropy: 327.0489013 + heat_capacity: 99.6630996 + +- temperature: 1926.0000000 + free_energy: -437.7188811 + entropy: 327.1524475 + heat_capacity: 99.6633289 + +- temperature: 1928.0000000 + free_energy: -438.3732894 + entropy: 327.2558865 + heat_capacity: 99.6635575 + +- temperature: 1930.0000000 + free_energy: -439.0279045 + entropy: 327.3592185 + heat_capacity: 99.6637854 + +- temperature: 1932.0000000 + free_energy: -439.6827262 + entropy: 327.4624436 + heat_capacity: 99.6640126 + +- temperature: 1934.0000000 + free_energy: -440.3377542 + entropy: 327.5655623 + heat_capacity: 99.6642390 + +- temperature: 1936.0000000 + free_energy: -440.9929884 + entropy: 327.6685745 + heat_capacity: 99.6644648 + +- temperature: 1938.0000000 + free_energy: -441.6484285 + entropy: 327.7714806 + heat_capacity: 99.6646899 + +- temperature: 1940.0000000 + free_energy: -442.3040743 + entropy: 327.8742809 + heat_capacity: 99.6649143 + +- temperature: 1942.0000000 + free_energy: -442.9599255 + entropy: 327.9769754 + heat_capacity: 99.6651380 + +- temperature: 1944.0000000 + free_energy: -443.6159821 + entropy: 328.0795644 + heat_capacity: 99.6653610 + +- temperature: 1946.0000000 + free_energy: -444.2722437 + entropy: 328.1820482 + heat_capacity: 99.6655833 + +- temperature: 1948.0000000 + free_energy: -444.9287102 + entropy: 328.2844270 + heat_capacity: 99.6658049 + +- temperature: 1950.0000000 + free_energy: -445.5853814 + entropy: 328.3867009 + heat_capacity: 99.6660259 + +- temperature: 1952.0000000 + free_energy: -446.2422569 + entropy: 328.4888702 + heat_capacity: 99.6662462 + +- temperature: 1954.0000000 + free_energy: -446.8993368 + entropy: 328.5909350 + heat_capacity: 99.6664658 + +- temperature: 1956.0000000 + free_energy: -447.5566206 + entropy: 328.6928957 + heat_capacity: 99.6666847 + +- temperature: 1958.0000000 + free_energy: -448.2141083 + entropy: 328.7947525 + heat_capacity: 99.6669029 + +- temperature: 1960.0000000 + free_energy: -448.8717996 + entropy: 328.8965054 + heat_capacity: 99.6671205 + +- temperature: 1962.0000000 + free_energy: -449.5296942 + entropy: 328.9981548 + heat_capacity: 99.6673374 + +- temperature: 1964.0000000 + free_energy: -450.1877921 + entropy: 329.0997009 + heat_capacity: 99.6675537 + +- temperature: 1966.0000000 + free_energy: -450.8460930 + entropy: 329.2011438 + heat_capacity: 99.6677693 + +- temperature: 1968.0000000 + free_energy: -451.5045966 + entropy: 329.3024838 + heat_capacity: 99.6679843 + +- temperature: 1970.0000000 + free_energy: -452.1633028 + entropy: 329.4037211 + heat_capacity: 99.6681986 + +- temperature: 1972.0000000 + free_energy: -452.8222114 + entropy: 329.5048558 + heat_capacity: 99.6684122 + +- temperature: 1974.0000000 + free_energy: -453.4813222 + entropy: 329.6058883 + heat_capacity: 99.6686252 + +- temperature: 1976.0000000 + free_energy: -454.1406349 + entropy: 329.7068187 + heat_capacity: 99.6688375 + +- temperature: 1978.0000000 + free_energy: -454.8001494 + entropy: 329.8076472 + heat_capacity: 99.6690493 + +- temperature: 1980.0000000 + free_energy: -455.4598654 + entropy: 329.9083740 + heat_capacity: 99.6692603 + +- temperature: 1982.0000000 + free_energy: -456.1197828 + entropy: 330.0089993 + heat_capacity: 99.6694707 + +- temperature: 1984.0000000 + free_energy: -456.7799014 + entropy: 330.1095233 + heat_capacity: 99.6696805 + +- temperature: 1986.0000000 + free_energy: -457.4402208 + entropy: 330.2099463 + heat_capacity: 99.6698897 + +- temperature: 1988.0000000 + free_energy: -458.1007411 + entropy: 330.3102684 + heat_capacity: 99.6700982 + +- temperature: 1990.0000000 + free_energy: -458.7614619 + entropy: 330.4104898 + heat_capacity: 99.6703061 + +- temperature: 1992.0000000 + free_energy: -459.4223830 + entropy: 330.5106108 + heat_capacity: 99.6705134 + +- temperature: 1994.0000000 + free_energy: -460.0835042 + entropy: 330.6106315 + heat_capacity: 99.6707201 + +- temperature: 1996.0000000 + free_energy: -460.7448254 + entropy: 330.7105521 + heat_capacity: 99.6709261 + +- temperature: 1998.0000000 + free_energy: -461.4063464 + entropy: 330.8103729 + heat_capacity: 99.6711315 + +- temperature: 2000.0000000 + free_energy: -462.0680669 + entropy: 330.9100940 + heat_capacity: 99.6713363 diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/INCAR b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/INCAR new file mode 100644 index 0000000000..9fe3aa48ce --- /dev/null +++ b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/INCAR @@ -0,0 +1,25 @@ +ALGO = Fast +EDIFF = 1e-07 +EDIFFG = -0.001 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = 2 +ISIF = 3 +ISMEAR = 0 +ISPIN = 2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LORBIT = 11 +LREAL = False +LVTOT = True +LWAVE = False +MAGMOM = 8*0.6 +NELM = 200 +NPAR = 4 +NSW = 99 +PREC = Accurate +SIGMA = 0.2 diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/KPOINTS b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/KPOINTS new file mode 100644 index 0000000000..98213fa7db --- /dev/null +++ b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/KPOINTS @@ -0,0 +1,4 @@ +pymatgen with grid density = 123 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/POSCAR b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/POSCAR new file mode 100644 index 0000000000..43d8248d98 --- /dev/null +++ b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/POSCAR @@ -0,0 +1,16 @@ +Si8 +1.0 + 5.4437023699999996 0.0000000000000000 0.0000000000000003 + -0.0000000000000003 5.4437023699999996 0.0000000000000003 + 0.0000000000000000 0.0000000000000000 5.4437023699999996 +Si +8 +direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 Si + 0.2500000000000000 0.2500000000000000 0.2500000000000000 Si + 0.0000000000000000 0.5000000000000000 0.5000000000000000 Si + 0.7500000000000000 0.2500000000000000 0.7500000000000000 Si + 0.2500000000000000 0.7500000000000000 0.7500000000000000 Si + 0.7500000000000000 0.7500000000000000 0.2500000000000000 Si + 0.5000000000000000 0.0000000000000000 0.5000000000000000 Si + 0.5000000000000000 0.5000000000000000 0.0000000000000000 Si diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/POTCAR.spec b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/POTCAR.spec new file mode 100644 index 0000000000..e267321d2c --- /dev/null +++ b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/inputs/POTCAR.spec @@ -0,0 +1 @@ +Si diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/CONTCAR.gz b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/CONTCAR.gz new file mode 100644 index 0000000000..9c67e804b5 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/INCAR.gz b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/INCAR.gz new file mode 100644 index 0000000000..32bbd0a6bf Binary files /dev/null and b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/INCAR.orig.gz b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/INCAR.orig.gz new file mode 100644 index 0000000000..110036ab6d Binary files /dev/null and b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/KPOINTS.gz b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/KPOINTS.gz new file mode 100644 index 0000000000..26b33fd6a3 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/KPOINTS.gz differ diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/KPOINTS.orig.gz b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/KPOINTS.orig.gz new file mode 100644 index 0000000000..cd2f6d6ed1 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/KPOINTS.orig.gz differ diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/OUTCAR.gz b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/OUTCAR.gz new file mode 100644 index 0000000000..c39757b758 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/PCDAT.gz b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/PCDAT.gz new file mode 100644 index 0000000000..558c292f5d Binary files /dev/null and b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/PCDAT.gz differ diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/POSCAR.gz b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/POSCAR.gz new file mode 100644 index 0000000000..b3fde0cf4e Binary files /dev/null and b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/POTCAR.spec b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/POTCAR.spec new file mode 100644 index 0000000000..e267321d2c --- /dev/null +++ b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/POTCAR.spec @@ -0,0 +1 @@ +Si diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/vasp.out.gz b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/vasp.out.gz new file mode 100644 index 0000000000..dafd58ad46 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/vasp.out.gz differ diff --git a/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/vasprun.xml.gz b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/vasprun.xml.gz new file mode 100644 index 0000000000..6bfa0c02fc Binary files /dev/null and b/tests/test_data/vasp/Si_qha/EOS_equilibrum_relaxation/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_1_1/inputs/INCAR b/tests/test_data/vasp/Si_qha/static_1_1/inputs/INCAR new file mode 100644 index 0000000000..2c8cbcb8a5 --- /dev/null +++ b/tests/test_data/vasp/Si_qha/static_1_1/inputs/INCAR @@ -0,0 +1,24 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +ISMEAR = 0 +ISPIN = 1 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LORBIT = 11 +LREAL = False +LVTOT = True +LWAVE = False +MAGMOM = 64*0.6 +NELM = 200 +NPAR = 4 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +IBRION = 2 +ISIF = 3 diff --git a/tests/test_data/vasp/Si_qha/static_1_1/inputs/KPOINTS b/tests/test_data/vasp/Si_qha/static_1_1/inputs/KPOINTS new file mode 100644 index 0000000000..21aec66cba --- /dev/null +++ b/tests/test_data/vasp/Si_qha/static_1_1/inputs/KPOINTS @@ -0,0 +1,4 @@ +pymatgen with grid density = 122 / number of atoms +0 +Gamma +1 1 1 diff --git a/tests/test_data/vasp/Si_qha/static_1_1/inputs/POSCAR b/tests/test_data/vasp/Si_qha/static_1_1/inputs/POSCAR new file mode 100644 index 0000000000..f80fd61530 --- /dev/null +++ b/tests/test_data/vasp/Si_qha/static_1_1/inputs/POSCAR @@ -0,0 +1,72 @@ +Si64 +1.0 + 10.9047579472456064 0.0000000000000000 0.0000000000000006 + -0.0000000000000006 10.9047579472456064 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.9047579472456064 +Si +64 +direct + 0.0009170309004911 0.0000000000000000 -0.0000000000000000 Si + 0.5000000000000000 0.0000000000000000 -0.0000000000000000 Si + 0.0000000000000000 0.5000000000000000 -0.0000000000000000 Si + 0.5000000000000000 0.5000000000000000 -0.0000000000000000 Si + 0.0000000000000000 0.0000000000000000 0.5000000000000000 Si + 0.5000000000000000 0.0000000000000000 0.5000000000000000 Si + 0.0000000000000000 0.5000000000000000 0.5000000000000000 Si + 0.5000000000000000 0.5000000000000000 0.5000000000000000 Si + 0.1250000000000000 0.1250000000000000 0.1250000000000000 Si + 0.6250000000000000 0.1250000000000000 0.1250000000000000 Si + 0.1250000000000000 0.6250000000000000 0.1250000000000000 Si + 0.6250000000000000 0.6250000000000000 0.1250000000000000 Si + 0.1250000000000000 0.1250000000000000 0.6250000000000000 Si + 0.6250000000000000 0.1250000000000000 0.6250000000000001 Si + 0.1250000000000000 0.6250000000000000 0.6250000000000001 Si + 0.6250000000000000 0.6250000000000000 0.6250000000000000 Si + 0.0000000000000000 0.2500000000000000 0.2500000000000000 Si + 0.5000000000000000 0.2500000000000000 0.2500000000000000 Si + 0.0000000000000000 0.7500000000000000 0.2500000000000000 Si + 0.5000000000000000 0.7500000000000000 0.2500000000000000 Si + 0.0000000000000000 0.2500000000000000 0.7500000000000000 Si + 0.5000000000000000 0.2500000000000000 0.7500000000000000 Si + 0.0000000000000000 0.7500000000000000 0.7500000000000000 Si + 0.5000000000000000 0.7500000000000000 0.7500000000000000 Si + 0.3750000000000000 0.1250000000000000 0.3750000000000000 Si + 0.8750000000000001 0.1250000000000000 0.3750000000000001 Si + 0.3750000000000001 0.6250000000000000 0.3750000000000001 Si + 0.8750000000000001 0.6250000000000000 0.3750000000000000 Si + 0.3750000000000000 0.1250000000000000 0.8750000000000001 Si + 0.8750000000000001 0.1250000000000000 0.8750000000000001 Si + 0.3750000000000001 0.6250000000000000 0.8750000000000001 Si + 0.8750000000000001 0.6250000000000000 0.8750000000000000 Si + 0.1250000000000000 0.3750000000000000 0.3750000000000000 Si + 0.6250000000000000 0.3750000000000000 0.3750000000000001 Si + 0.1250000000000000 0.8750000000000001 0.3750000000000001 Si + 0.6250000000000000 0.8750000000000001 0.3750000000000000 Si + 0.1250000000000000 0.3750000000000000 0.8750000000000001 Si + 0.6250000000000000 0.3750000000000000 0.8750000000000001 Si + 0.1250000000000000 0.8750000000000001 0.8750000000000001 Si + 0.6250000000000000 0.8750000000000001 0.8750000000000000 Si + 0.3750000000000000 0.3750000000000000 0.1250000000000000 Si + 0.8750000000000001 0.3750000000000000 0.1250000000000000 Si + 0.3750000000000000 0.8750000000000001 0.1250000000000000 Si + 0.8750000000000001 0.8750000000000001 0.1250000000000000 Si + 0.3750000000000000 0.3750000000000000 0.6250000000000001 Si + 0.8750000000000001 0.3750000000000000 0.6250000000000000 Si + 0.3750000000000000 0.8750000000000001 0.6250000000000000 Si + 0.8750000000000001 0.8750000000000001 0.6250000000000000 Si + 0.2500000000000000 0.0000000000000000 0.2500000000000000 Si + 0.7500000000000000 0.0000000000000000 0.2500000000000000 Si + 0.2500000000000000 0.5000000000000000 0.2500000000000000 Si + 0.7500000000000000 0.5000000000000000 0.2500000000000000 Si + 0.2500000000000000 0.0000000000000000 0.7500000000000000 Si + 0.7500000000000000 0.0000000000000000 0.7500000000000000 Si + 0.2500000000000000 0.5000000000000000 0.7500000000000000 Si + 0.7500000000000000 0.5000000000000000 0.7500000000000000 Si + 0.2500000000000000 0.2500000000000000 -0.0000000000000000 Si + 0.7500000000000000 0.2500000000000000 -0.0000000000000000 Si + 0.2500000000000000 0.7500000000000000 -0.0000000000000000 Si + 0.7500000000000000 0.7500000000000000 0.0000000000000000 Si + 0.2500000000000000 0.2500000000000000 0.5000000000000000 Si + 0.7500000000000000 0.2500000000000000 0.5000000000000000 Si + 0.2500000000000000 0.7500000000000000 0.5000000000000000 Si + 0.7500000000000000 0.7500000000000000 0.5000000000000000 Si diff --git a/tests/test_data/vasp/Si_qha/static_1_1/inputs/POTCAR b/tests/test_data/vasp/Si_qha/static_1_1/inputs/POTCAR new file mode 100644 index 0000000000..ee1a6f2697 --- /dev/null +++ b/tests/test_data/vasp/Si_qha/static_1_1/inputs/POTCAR @@ -0,0 +1,2208 @@ + PAW_PBE Si 05Jan2001 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =Si: s2p2 + LEXCH = PE + EATOM = 103.0669 eV, 7.5752 Ry + + TITEL = PAW_PBE Si 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 28.085; ZVAL = 4.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 245.345; ENMIN = 184.009 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 322.069 + DEXC = 0.000 + RMAX = 1.950 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.993 radius for radial grids + RDEPT = 1.837 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -1785.8828 2.0000 + 2 0 0.50 -139.4969 2.0000 + 2 1 1.50 -95.5546 6.0000 + 3 0 0.50 -10.8127 2.0000 + 3 1 0.50 -4.0811 2.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -10.8127223 23 1.900 + 0 -7.6451159 23 1.900 + 1 -4.0811372 23 1.900 + 1 2.4879257 23 1.900 + 2 -4.0817478 7 1.900 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 10.1 9.04 8.56 7.65 7.23 6.44 5.73 5.40 + 4.79 4.25 4.00 3.54 3.13 2.77 2.45 2.16 + 1.91 1.69 1.50 1.24 1.10 0.975 0.812 0.718 + 0.636 0.529 0.440 0.388 0.322 0.266 0.219 0.180 + 0.148 0.121 0.986E-01 0.804E-01 0.614E-01 0.504E-01 0.392E-01 0.328E-01 + 0.265E-01 0.220E-01 0.189E-01 0.166E-01 0.149E-01 0.135E-01 0.123E-01 0.109E-01 + 0.977E-02 0.840E-02 0.707E-02 0.605E-02 0.488E-02 0.387E-02 0.290E-02 0.229E-02 + 0.185E-02 0.152E-02 0.134E-02 0.125E-02 0.121E-02 0.117E-02 0.112E-02 0.102E-02 + 0.915E-03 0.776E-03 0.640E-03 0.524E-03 0.425E-03 0.369E-03 0.331E-03 0.310E-03 + 0.294E-03 0.273E-03 0.242E-03 0.210E-03 0.175E-03 0.146E-03 0.124E-03 0.113E-03 + 0.105E-03 0.973E-04 0.879E-04 0.755E-04 0.633E-04 0.539E-04 0.478E-04 0.438E-04 + 0.404E-04 0.362E-04 0.308E-04 0.264E-04 0.229E-04 0.209E-04 0.192E-04 0.170E-04 + 0.145E-04 0.126E-04 0.112E-04 0.103E-04 +END of PSCTR-controll parameters + local part + 98.2657514061040 + 0.84157827E+01 0.84210738E+01 0.84276982E+01 0.84387529E+01 0.84542581E+01 + 0.84742396E+01 0.84987267E+01 0.85277503E+01 0.85613408E+01 0.85995259E+01 + 0.86423293E+01 0.86897698E+01 0.87418601E+01 0.87986073E+01 0.88600119E+01 + 0.89260684E+01 0.89967646E+01 0.90720817E+01 0.91519931E+01 0.92364635E+01 + 0.93254478E+01 0.94188892E+01 0.95167180E+01 0.96188495E+01 0.97251831E+01 + 0.98356006E+01 0.99499656E+01 0.10068122E+02 0.10189896E+02 0.10315092E+02 + 0.10443494E+02 0.10574869E+02 0.10708960E+02 0.10845494E+02 0.10984175E+02 + 0.11124688E+02 0.11266699E+02 0.11409854E+02 0.11553782E+02 0.11698093E+02 + 0.11842379E+02 0.11986220E+02 0.12129179E+02 0.12270807E+02 0.12410647E+02 + 0.12548229E+02 0.12683078E+02 0.12814715E+02 0.12942655E+02 0.13066413E+02 + 0.13185507E+02 0.13299453E+02 0.13407778E+02 0.13510011E+02 0.13605696E+02 + 0.13694386E+02 0.13775649E+02 0.13849071E+02 0.13914257E+02 0.13970832E+02 + 0.14018447E+02 0.14056776E+02 0.14085521E+02 0.14104413E+02 0.14113214E+02 + 0.14111717E+02 0.14099750E+02 0.14077174E+02 0.14043887E+02 0.13999823E+02 + 0.13944953E+02 0.13879287E+02 0.13802871E+02 0.13715791E+02 0.13618172E+02 + 0.13510174E+02 0.13391995E+02 0.13263871E+02 0.13126072E+02 0.12978902E+02 + 0.12822701E+02 0.12657837E+02 0.12484712E+02 0.12303752E+02 0.12115414E+02 + 0.11920177E+02 0.11718542E+02 0.11511032E+02 0.11298186E+02 0.11080557E+02 + 0.10858712E+02 0.10633228E+02 0.10404687E+02 0.10173679E+02 0.99407916E+01 + 0.97066145E+01 0.94717325E+01 0.92367246E+01 0.90021610E+01 0.87686002E+01 + 0.85365875E+01 0.83066515E+01 0.80793028E+01 0.78550311E+01 0.76343038E+01 + 0.74175639E+01 0.72052283E+01 0.69976864E+01 0.67952987E+01 0.65983955E+01 + 0.64072761E+01 0.62222079E+01 0.60434255E+01 0.58711305E+01 0.57054914E+01 + 0.55466428E+01 0.53946864E+01 0.52496904E+01 0.51116908E+01 0.49806913E+01 + 0.48566647E+01 0.47395535E+01 0.46292714E+01 0.45257040E+01 0.44287107E+01 + 0.43381259E+01 0.42537609E+01 0.41754051E+01 0.41028283E+01 0.40357824E+01 + 0.39740032E+01 0.39172126E+01 0.38651205E+01 0.38174269E+01 0.37738239E+01 + 0.37339980E+01 0.36976316E+01 0.36644057E+01 0.36340010E+01 0.36061008E+01 + 0.35803917E+01 0.35565662E+01 0.35343243E+01 0.35133744E+01 0.34934356E+01 + 0.34742386E+01 0.34555273E+01 0.34370594E+01 0.34186082E+01 0.33999625E+01 + 0.33809283E+01 0.33613289E+01 0.33410051E+01 0.33198163E+01 0.32976400E+01 + 0.32743723E+01 0.32499276E+01 0.32242386E+01 0.31972561E+01 0.31689481E+01 + 0.31393000E+01 0.31083133E+01 0.30760055E+01 0.30424088E+01 0.30075693E+01 + 0.29715464E+01 0.29344112E+01 0.28962459E+01 0.28571426E+01 0.28172018E+01 + 0.27765317E+01 0.27352466E+01 0.26934661E+01 0.26513137E+01 0.26089155E+01 + 0.25663991E+01 0.25238926E+01 0.24815235E+01 0.24394172E+01 0.23976965E+01 + 0.23564804E+01 0.23158831E+01 0.22760134E+01 0.22369739E+01 0.21988601E+01 + 0.21617599E+01 0.21257533E+01 0.20909117E+01 0.20572975E+01 0.20249639E+01 + 0.19939549E+01 0.19643047E+01 0.19360380E+01 0.19091702E+01 0.18837070E+01 + 0.18596451E+01 0.18369721E+01 0.18156671E+01 0.17957010E+01 0.17770369E+01 + 0.17596305E+01 0.17434311E+01 0.17283815E+01 0.17144192E+01 0.17014767E+01 + 0.16894823E+01 0.16783606E+01 0.16680337E+01 0.16584212E+01 0.16494414E+01 + 0.16410120E+01 0.16330503E+01 0.16254746E+01 0.16182040E+01 0.16111597E+01 + 0.16042653E+01 0.15974473E+01 0.15906355E+01 0.15837638E+01 0.15767703E+01 + 0.15695978E+01 0.15621942E+01 0.15545124E+01 0.15465111E+01 0.15381545E+01 + 0.15294125E+01 0.15202610E+01 0.15106817E+01 0.15006618E+01 0.14901946E+01 + 0.14792787E+01 0.14679181E+01 0.14561220E+01 0.14439045E+01 0.14312843E+01 + 0.14182845E+01 0.14049320E+01 0.13912573E+01 0.13772941E+01 0.13630790E+01 + 0.13486508E+01 0.13340503E+01 0.13193195E+01 0.13045019E+01 0.12896413E+01 + 0.12747816E+01 0.12599667E+01 0.12452398E+01 0.12306429E+01 0.12162169E+01 + 0.12020007E+01 0.11880315E+01 0.11743438E+01 0.11609698E+01 0.11479386E+01 + 0.11352766E+01 0.11230067E+01 0.11111486E+01 0.10997185E+01 0.10887293E+01 + 0.10781901E+01 0.10681067E+01 0.10584812E+01 0.10493126E+01 0.10405963E+01 + 0.10323245E+01 0.10244864E+01 0.10170684E+01 0.10100541E+01 0.10034245E+01 + 0.99715842E+00 0.99123278E+00 0.98562260E+00 0.98030147E+00 0.97524176E+00 + 0.97041492E+00 0.96579177E+00 0.96134272E+00 0.95703813E+00 0.95284851E+00 + 0.94874481E+00 0.94469866E+00 0.94068261E+00 0.93667036E+00 0.93263699E+00 + 0.92855911E+00 0.92441506E+00 0.92018508E+00 0.91585139E+00 0.91139837E+00 + 0.90681257E+00 0.90208284E+00 0.89720031E+00 0.89215846E+00 0.88695307E+00 + 0.88158221E+00 0.87604623E+00 0.87034764E+00 0.86449105E+00 0.85848310E+00 + 0.85233228E+00 0.84604885E+00 0.83964467E+00 0.83313304E+00 0.82652853E+00 + 0.81984678E+00 0.81310436E+00 0.80631854E+00 0.79950711E+00 0.79268821E+00 + 0.78588011E+00 0.77910103E+00 0.77236900E+00 0.76570163E+00 0.75911595E+00 + 0.75262828E+00 0.74625406E+00 0.74000769E+00 0.73390245E+00 0.72795034E+00 + 0.72216201E+00 0.71654666E+00 0.71111201E+00 0.70586419E+00 0.70080779E+00 + 0.69594576E+00 0.69127948E+00 0.68680873E+00 0.68253171E+00 0.67844512E+00 + 0.67454419E+00 0.67082277E+00 0.66727336E+00 0.66388728E+00 0.66065470E+00 + 0.65756482E+00 0.65460595E+00 0.65176565E+00 0.64903085E+00 0.64638804E+00 + 0.64382333E+00 0.64132264E+00 0.63887182E+00 0.63645681E+00 0.63406371E+00 + 0.63167898E+00 0.62928953E+00 0.62688282E+00 0.62444703E+00 0.62197109E+00 + 0.61944485E+00 0.61685909E+00 0.61420564E+00 0.61147745E+00 0.60866857E+00 + 0.60577426E+00 0.60279097E+00 0.59971637E+00 0.59654936E+00 0.59329001E+00 + 0.58993961E+00 0.58650059E+00 0.58297648E+00 0.57937187E+00 0.57569237E+00 + 0.57194448E+00 0.56813556E+00 0.56427372E+00 0.56036773E+00 0.55642691E+00 + 0.55246106E+00 0.54848032E+00 0.54449508E+00 0.54051586E+00 0.53655323E+00 + 0.53261770E+00 0.52871958E+00 0.52486894E+00 0.52107546E+00 0.51734836E+00 + 0.51369633E+00 0.51012743E+00 0.50664899E+00 0.50326761E+00 0.49998904E+00 + 0.49681819E+00 0.49375905E+00 0.49081466E+00 0.48798714E+00 0.48527765E+00 + 0.48268635E+00 0.48021249E+00 0.47785436E+00 0.47560937E+00 0.47347400E+00 + 0.47144395E+00 0.46951410E+00 0.46767862E+00 0.46593101E+00 0.46426418E+00 + 0.46267051E+00 0.46114196E+00 0.45967012E+00 0.45824631E+00 0.45686165E+00 + 0.45550718E+00 0.45417389E+00 0.45285284E+00 0.45153526E+00 0.45021257E+00 + 0.44887651E+00 0.44751921E+00 0.44613322E+00 0.44471163E+00 0.44324809E+00 + 0.44173687E+00 0.44017292E+00 0.43855189E+00 0.43687018E+00 0.43512494E+00 + 0.43331410E+00 0.43143638E+00 0.42949128E+00 0.42747908E+00 0.42540083E+00 + 0.42325834E+00 0.42105410E+00 0.41879135E+00 0.41647393E+00 0.41410629E+00 + 0.41169346E+00 0.40924092E+00 0.40675463E+00 0.40424087E+00 0.40170626E+00 + 0.39915764E+00 0.39660202E+00 0.39404651E+00 0.39149826E+00 0.38896435E+00 + 0.38645179E+00 0.38396739E+00 0.38151775E+00 0.37910915E+00 0.37674752E+00 + 0.37443839E+00 0.37218682E+00 0.36999739E+00 0.36787410E+00 0.36582042E+00 + 0.36383920E+00 0.36193268E+00 0.36010247E+00 0.35834954E+00 0.35667423E+00 + 0.35507622E+00 0.35355459E+00 0.35210779E+00 0.35073369E+00 0.34942958E+00 + 0.34819223E+00 0.34701790E+00 0.34590241E+00 0.34484115E+00 0.34382917E+00 + 0.34286120E+00 0.34193171E+00 0.34103498E+00 0.34016513E+00 0.33931621E+00 + 0.33848221E+00 0.33765717E+00 0.33683518E+00 0.33601049E+00 0.33517751E+00 + 0.33433089E+00 0.33346559E+00 0.33257685E+00 0.33166032E+00 0.33071204E+00 + 0.32972848E+00 0.32870659E+00 0.32764378E+00 0.32653800E+00 0.32538767E+00 + 0.32419176E+00 0.32294975E+00 0.32166166E+00 0.32032801E+00 0.31894983E+00 + 0.31752862E+00 0.31606638E+00 0.31456552E+00 0.31302889E+00 0.31145970E+00 + 0.30986149E+00 0.30823814E+00 0.30659375E+00 0.30493266E+00 0.30325937E+00 + 0.30157850E+00 0.29989478E+00 0.29821295E+00 0.29653774E+00 0.29487384E+00 + 0.29322581E+00 0.29159810E+00 0.28999494E+00 0.28842037E+00 0.28687815E+00 + 0.28537173E+00 0.28390425E+00 0.28247850E+00 0.28109688E+00 0.27976142E+00 + 0.27847372E+00 0.27723499E+00 0.27604598E+00 0.27490705E+00 0.27381811E+00 + 0.27277867E+00 0.27178782E+00 0.27084424E+00 0.26994624E+00 0.26909178E+00 + 0.26827846E+00 0.26750359E+00 0.26676420E+00 0.26605705E+00 0.26537872E+00 + 0.26472559E+00 0.26409390E+00 0.26347982E+00 0.26287940E+00 0.26228871E+00 + 0.26170380E+00 0.26112078E+00 0.26053582E+00 0.25994525E+00 0.25934552E+00 + 0.25873328E+00 0.25810539E+00 0.25745897E+00 0.25679138E+00 0.25610030E+00 + 0.25538370E+00 0.25463989E+00 0.25386749E+00 0.25306548E+00 0.25223319E+00 + 0.25137030E+00 0.25047681E+00 0.24955311E+00 0.24859991E+00 0.24761822E+00 + 0.24660941E+00 0.24557510E+00 0.24451722E+00 0.24343793E+00 0.24233963E+00 + 0.24122491E+00 0.24009654E+00 0.23895742E+00 0.23781058E+00 0.23665912E+00 + 0.23550619E+00 0.23435497E+00 0.23320861E+00 0.23207023E+00 0.23094290E+00 + 0.22982954E+00 0.22873298E+00 0.22765588E+00 0.22660071E+00 0.22556975E+00 + 0.22456503E+00 0.22358838E+00 0.22264133E+00 0.22172517E+00 0.22084090E+00 + 0.21998924E+00 0.21917062E+00 0.21838518E+00 0.21763278E+00 0.21691298E+00 + 0.21622507E+00 0.21556808E+00 0.21494076E+00 0.21434166E+00 0.21376905E+00 + 0.21322105E+00 0.21269556E+00 0.21219033E+00 0.21170298E+00 0.21123101E+00 + 0.21077184E+00 0.21032282E+00 0.20988128E+00 0.20944453E+00 0.20900989E+00 + 0.20857473E+00 0.20813650E+00 0.20769272E+00 0.20724104E+00 0.20677924E+00 + 0.20630528E+00 0.20581727E+00 0.20531352E+00 0.20479256E+00 0.20425312E+00 + 0.20369419E+00 0.20311496E+00 0.20251488E+00 0.20189363E+00 0.20125114E+00 + 0.20058759E+00 0.19990339E+00 0.19919917E+00 0.19847580E+00 0.19773436E+00 + 0.19697612E+00 0.19620254E+00 0.19541525E+00 0.19461602E+00 0.19380675E+00 + 0.19298946E+00 0.19216623E+00 0.19133925E+00 0.19051071E+00 0.18968285E+00 + 0.18885789E+00 0.18803806E+00 0.18722550E+00 0.18642234E+00 0.18563058E+00 + 0.18485213E+00 0.18408879E+00 0.18334221E+00 0.18261386E+00 0.18190508E+00 + 0.18121702E+00 0.18055061E+00 0.17990663E+00 0.17928561E+00 0.17868791E+00 + 0.17811368E+00 0.17756283E+00 0.17703511E+00 0.17653003E+00 0.17604693E+00 + 0.17558494E+00 0.17514305E+00 0.17472004E+00 0.17431456E+00 0.17392512E+00 + 0.17355012E+00 0.17318784E+00 0.17283649E+00 0.17249419E+00 0.17215904E+00 + 0.17182910E+00 0.17150240E+00 0.17117700E+00 0.17085099E+00 0.17052249E+00 + 0.17018968E+00 0.16985083E+00 0.16950432E+00 0.16914863E+00 0.16878235E+00 + 0.16840425E+00 0.16801322E+00 0.16760831E+00 0.16718876E+00 0.16675395E+00 + 0.16630348E+00 0.16583708E+00 0.16535470E+00 0.16485644E+00 0.16434260E+00 + 0.16381364E+00 0.16327019E+00 0.16271304E+00 0.16214313E+00 0.16156154E+00 + 0.16096948E+00 0.16036827E+00 0.15975933E+00 0.15914418E+00 0.15852437E+00 + 0.15790155E+00 0.15727738E+00 0.15665353E+00 0.15603169E+00 0.15541354E+00 + 0.15480073E+00 0.15419485E+00 0.15359745E+00 0.15300998E+00 0.15243381E+00 + 0.15187022E+00 0.15132035E+00 0.15078523E+00 0.15026574E+00 0.14976264E+00 + 0.14927652E+00 0.14880782E+00 0.14835684E+00 0.14792369E+00 0.14750835E+00 + 0.14711063E+00 0.14673020E+00 0.14636656E+00 0.14601907E+00 0.14568697E+00 + 0.14536935E+00 0.14506518E+00 0.14477334E+00 0.14449260E+00 0.14422166E+00 + 0.14395913E+00 0.14370359E+00 0.14345355E+00 0.14320753E+00 0.14296401E+00 + 0.14272149E+00 0.14247846E+00 0.14223347E+00 0.14198509E+00 0.14173199E+00 + 0.14147286E+00 0.14120650E+00 0.14093181E+00 0.14064779E+00 0.14035355E+00 + 0.14004833E+00 0.13973149E+00 0.13940254E+00 0.13906109E+00 0.13870694E+00 + 0.13833999E+00 0.13796029E+00 0.13756804E+00 0.13716357E+00 0.13674733E+00 + 0.13631991E+00 0.13588203E+00 0.13543449E+00 0.13497823E+00 0.13451425E+00 + 0.13404367E+00 0.13356764E+00 0.13308739E+00 0.13260420E+00 0.13211936E+00 + 0.13163422E+00 0.13115008E+00 0.13066829E+00 0.13019015E+00 0.12971693E+00 + 0.12924988E+00 0.12879016E+00 0.12833890E+00 0.12789711E+00 0.12746576E+00 + 0.12704568E+00 0.12663761E+00 0.12624221E+00 0.12585997E+00 0.12549131E+00 + 0.12513650E+00 0.12479568E+00 0.12446890E+00 0.12415605E+00 0.12385692E+00 + 0.12357117E+00 0.12329835E+00 0.12303789E+00 0.12278912E+00 0.12255128E+00 + 0.12232351E+00 0.12210488E+00 0.12189437E+00 0.12169094E+00 0.12149345E+00 + 0.12130077E+00 0.12111171E+00 0.12092509E+00 0.12073970E+00 0.12055436E+00 + 0.12036791E+00 0.12017920E+00 0.11998713E+00 0.11979067E+00 0.11958882E+00 + 0.11938067E+00 0.11916539E+00 0.11894223E+00 0.11871054E+00 0.11846977E+00 + 0.11821946E+00 0.11795928E+00 0.11768898E+00 0.11740846E+00 0.11711769E+00 + 0.11681676E+00 0.11650590E+00 0.11618540E+00 0.11585569E+00 0.11551727E+00 + 0.11517075E+00 0.11481682E+00 0.11445624E+00 0.11408986E+00 0.11371856E+00 + 0.11334329E+00 0.11296505E+00 0.11258484E+00 0.11220371E+00 0.11182270E+00 + 0.11144287E+00 0.11106526E+00 0.11069088E+00 0.11032073E+00 0.10995575E+00 + 0.10959686E+00 0.10924489E+00 0.10890064E+00 0.10856481E+00 0.10823802E+00 + 0.10792083E+00 0.10761369E+00 0.10731697E+00 0.10703093E+00 0.10675575E+00 + 0.10649150E+00 0.10623816E+00 0.10599560E+00 0.10576362E+00 0.10554191E+00 + 0.10533006E+00 0.10512760E+00 0.10493397E+00 0.10474853E+00 0.10457057E+00 + 0.10439934E+00 0.10423403E+00 0.10407377E+00 0.10391769E+00 0.10376486E+00 + 0.10361436E+00 0.10346525E+00 0.10331660E+00 0.10316749E+00 0.10301700E+00 + 0.10286427E+00 0.10270845E+00 0.10254875E+00 0.10238443E+00 0.10221481E+00 + 0.10203926E+00 0.10185725E+00 0.10166830E+00 0.10147204E+00 0.10126815E+00 + 0.10105642E+00 0.10083671E+00 0.10060898E+00 0.10037327E+00 0.10012971E+00 + 0.99878499E-01 0.99619941E-01 0.99354403E-01 0.99082329E-01 0.98804234E-01 + 0.98520694E-01 0.98232343E-01 0.97939865E-01 0.97643987E-01 0.97345468E-01 + 0.97045098E-01 0.96743682E-01 0.96442039E-01 0.96140988E-01 0.95841346E-01 + 0.95543917E-01 0.95249483E-01 0.94958801E-01 0.94672589E-01 0.94391526E-01 + 0.94116241E-01 0.93847307E-01 0.93585238E-01 0.93330481E-01 0.93083416E-01 + 0.92844349E-01 0.92613514E-01 0.92391067E-01 0.92177088E-01 0.91971582E-01 + 0.91774473E-01 0.91585615E-01 0.91404784E-01 0.91231686E-01 0.91065960E-01 + 0.90907179E-01 0.90754858E-01 0.90608455E-01 0.90467383E-01 0.90331010E-01 + 0.90198671E-01 0.90069670E-01 0.89943293E-01 0.89818810E-01 0.89695483E-01 + 0.89572578E-01 0.89449363E-01 0.89325125E-01 0.89199170E-01 0.89070830E-01 + 0.88939475E-01 0.88804513E-01 0.88665401E-01 0.88521645E-01 0.88372809E-01 + 0.88218518E-01 0.88058459E-01 0.87892386E-01 0.87720120E-01 0.87541552E-01 + 0.87356640E-01 0.87165411E-01 0.86967963E-01 0.86764459E-01 0.86555125E-01 + 0.86340254E-01 0.86120194E-01 0.85895352E-01 0.85666183E-01 0.85433191E-01 + 0.85196919E-01 0.84957943E-01 0.84716871E-01 0.84474330E-01 0.84230965E-01 + 0.83987427E-01 0.83744375E-01 0.83502460E-01 0.83262325E-01 0.83024599E-01 + 0.82789886E-01 0.82558766E-01 0.82331783E-01 0.82109442E-01 0.81892206E-01 + 0.81680487E-01 0.81474646E-01 0.81274989E-01 0.81081762E-01 0.80895153E-01 + 0.80715285E-01 0.80542223E-01 0.80375965E-01 0.80216452E-01 0.80063558E-01 + 0.79917102E-01 0.79776842E-01 0.79642482E-01 0.79513673E-01 0.79390016E-01 + 0.79271070E-01 0.79156353E-01 0.79045348E-01 0.78937510E-01 0.78832270E-01 + 0.78729044E-01 0.78627233E-01 0.78526236E-01 0.78425450E-01 0.78324279E-01 + 0.78222140E-01 0.78118466E-01 0.78012713E-01 0.77904366E-01 0.77792943E-01 + 0.77678000E-01 0.77559135E-01 0.77435994E-01 0.77308271E-01 0.77175713E-01 + 0.77038121E-01 0.76895353E-01 0.76747321E-01 0.76593998E-01 0.76435410E-01 + 0.76271640E-01 0.76102829E-01 0.75929167E-01 0.75750899E-01 0.75568317E-01 + gradient corrections used for XC + 5 + core charge-density (partial) + 0.13681949E+01 0.13676959E+01 0.13662000E+01 0.13637104E+01 0.13602324E+01 + 0.13557734E+01 0.13503428E+01 0.13439523E+01 0.13366153E+01 0.13283472E+01 + 0.13191654E+01 0.13090891E+01 0.12981392E+01 0.12863383E+01 0.12737106E+01 + 0.12602819E+01 0.12460793E+01 0.12311313E+01 0.12154677E+01 0.11991193E+01 + 0.11821181E+01 0.11644969E+01 0.11462894E+01 0.11275300E+01 0.11082538E+01 + 0.10884961E+01 0.10682931E+01 0.10476808E+01 0.10266956E+01 0.10053741E+01 + 0.98375262E+00 0.96186755E+00 0.93975498E+00 0.91745072E+00 0.89499016E+00 + 0.87240821E+00 0.84973922E+00 0.82701686E+00 0.80427411E+00 0.78154316E+00 + 0.75885532E+00 0.73624100E+00 0.71372964E+00 0.69134965E+00 0.66912839E+00 + 0.64709210E+00 0.62526589E+00 0.60367368E+00 0.58233822E+00 0.56128101E+00 + 0.54052235E+00 0.52008128E+00 0.49997557E+00 0.48022176E+00 0.46083511E+00 + 0.44182966E+00 0.42321818E+00 0.40501223E+00 0.38722214E+00 0.36985705E+00 + 0.35292494E+00 0.33643261E+00 0.32038576E+00 0.30478900E+00 0.28964586E+00 + 0.27495885E+00 0.26072948E+00 0.24695831E+00 0.23364497E+00 0.22078821E+00 + 0.20838595E+00 0.19643529E+00 0.18493257E+00 0.17387344E+00 0.16325283E+00 + 0.15306506E+00 0.14330386E+00 0.13396239E+00 0.12503331E+00 0.11650882E+00 + 0.10838067E+00 0.10064023E+00 0.93278518E-01 0.86286246E-01 0.79653843E-01 + 0.73371502E-01 0.67429213E-01 0.61816795E-01 0.56523931E-01 0.51540200E-01 + 0.46855106E-01 0.42458107E-01 0.38338646E-01 0.34486172E-01 0.30890172E-01 + 0.27540190E-01 0.24425849E-01 0.21536878E-01 0.18863124E-01 0.16394576E-01 + 0.14121382E-01 0.12033859E-01 0.10122515E-01 0.83780585E-02 0.67914089E-02 + 0.53537106E-02 0.40563407E-02 0.28909176E-02 0.18493085E-02 0.92363542E-03 + 0.10628041E-03 -0.61011040E-03 -0.12326236E-02 -0.17680763E-02 -0.22230145E-02 + -0.26037132E-02 -0.29161761E-02 -0.31661366E-02 -0.33590602E-02 -0.35001461E-02 + -0.35943308E-02 -0.36462914E-02 -0.36604499E-02 -0.36409778E-02 -0.35918010E-02 + -0.35166057E-02 -0.34188437E-02 -0.33017394E-02 -0.31682955E-02 -0.30213003E-02 + -0.28633343E-02 -0.26967779E-02 -0.25238181E-02 -0.23464567E-02 -0.21665170E-02 + -0.19856524E-02 -0.18053531E-02 -0.16269545E-02 -0.14516446E-02 -0.12804716E-02 + -0.11143515E-02 -0.95407586E-03 -0.80031865E-03 -0.65364404E-03 -0.51451333E-03 + -0.38329200E-03 -0.26025655E-03 -0.14560117E-03 -0.39444206E-04 0.58165511E-04 + 0.14724262E-03 0.22785936E-03 0.30013988E-03 0.36425486E-03 0.42041628E-03 + 0.46887249E-03 0.50990345E-03 0.54381626E-03 0.57094089E-03 0.59162618E-03 + 0.60623606E-03 0.61514598E-03 0.61873965E-03 0.61740590E-03 0.61153586E-03 + 0.60152029E-03 0.58774720E-03 0.57059962E-03 0.55045360E-03 0.52767638E-03 + 0.50262483E-03 0.47564398E-03 0.44706578E-03 0.41720804E-03 0.38637349E-03 + 0.35484905E-03 0.32290520E-03 0.29079554E-03 0.25875640E-03 0.22700668E-03 + 0.19574774E-03 0.16516339E-03 0.13542003E-03 0.10666685E-03 0.79036085E-04 + 0.52643449E-04 0.27588516E-04 0.39552468E-05 -0.18187463E-04 -0.38785176E-04 + -0.57797261E-04 -0.75196218E-04 -0.90966955E-04 -0.10510606E-03 -0.11762103E-03 + -0.12852953E-03 -0.13785857E-03 -0.14564378E-03 -0.15192857E-03 -0.15676342E-03 + -0.16020506E-03 -0.16231574E-03 -0.16316249E-03 -0.16281640E-03 -0.16135194E-03 + -0.15884627E-03 -0.15537858E-03 -0.15102952E-03 -0.14588055E-03 -0.14001345E-03 + -0.13350974E-03 -0.12645021E-03 -0.11891448E-03 -0.11098055E-03 -0.10272444E-03 + -0.94219805E-04 -0.85537640E-04 -0.76745997E-04 -0.67909725E-04 -0.59090261E-04 + -0.50345444E-04 -0.41729365E-04 -0.33292246E-04 -0.25080348E-04 -0.17135911E-04 + -0.94971158E-05 -0.21980783E-05 0.47311370E-05 0.11264478E-04 0.17379845E-04 + 0.23059011E-04 0.28287520E-04 0.33054576E-04 0.37352909E-04 0.41178630E-04 + 0.44531077E-04 0.47412643E-04 0.49828603E-04 0.51786928E-04 0.53298092E-04 + 0.54374882E-04 0.55032192E-04 0.55286830E-04 0.55157307E-04 0.54663644E-04 + 0.53827164E-04 0.52670300E-04 0.51216400E-04 0.49489532E-04 0.47514308E-04 + 0.45315698E-04 0.42918862E-04 0.40348985E-04 0.37631122E-04 0.34790049E-04 + 0.31850125E-04 0.28835161E-04 0.25768302E-04 0.22671916E-04 0.19567494E-04 + 0.16475560E-04 0.13415592E-04 0.10405948E-04 0.74638125E-05 0.46051404E-05 + 0.18446199E-05 -0.80435987E-06 -0.33297298E-05 -0.57207546E-05 -0.79680364E-05 + -0.10063512E-04 -0.12000439E-04 -0.13773380E-04 -0.15378176E-04 -0.16811912E-04 + -0.18072879E-04 -0.19160535E-04 -0.20075450E-04 -0.20819257E-04 -0.21394592E-04 + -0.21805037E-04 -0.22055053E-04 -0.22149916E-04 -0.22095648E-04 -0.21898950E-04 + -0.21567127E-04 -0.21108021E-04 -0.20529939E-04 -0.19841581E-04 -0.19051971E-04 + -0.18170386E-04 -0.17206292E-04 -0.16169276E-04 -0.15068979E-04 -0.13915042E-04 + -0.12717039E-04 -0.11484427E-04 -0.10226489E-04 -0.89522885E-05 -0.76706185E-05 + -0.63899616E-05 -0.51184500E-05 -0.38638298E-05 -0.26334298E-05 -0.14341327E-05 + -0.27235182E-06 0.84599001E-06 0.19154766E-05 0.29312116E-05 0.38888274E-05 + 0.47844916E-05 0.56149086E-05 0.63773189E-05 0.70694951E-05 0.76897347E-05 + 0.82368496E-05 0.87101542E-05 0.91094492E-05 0.94350049E-05 0.96875409E-05 + 0.98682048E-05 0.99785487E-05 0.10020504E-04 0.99963566E-05 0.99087169E-05 + 0.97604941E-05 0.95548658E-05 0.92952492E-05 0.89852707E-05 0.86287363E-05 + 0.82296016E-05 0.77919421E-05 0.73199235E-05 0.68177737E-05 0.62897538E-05 + 0.57401314E-05 0.51731542E-05 0.45930246E-05 0.40038757E-05 0.34097487E-05 + 0.28145712E-05 0.22221377E-05 0.16360907E-05 0.10599042E-05 0.49686836E-06 + -0.49924166E-07 -0.57759007E-06 -0.10834657E-05 -0.15651155E-05 -0.20203390E-05 + -0.24471762E-05 -0.28439108E-05 -0.32090727E-05 -0.35414380E-05 -0.38400284E-05 + -0.41041084E-05 -0.43331817E-05 -0.45269860E-05 -0.46854866E-05 -0.48088687E-05 + -0.48975292E-05 -0.49520669E-05 -0.49732720E-05 -0.49621150E-05 -0.49197346E-05 + -0.48474252E-05 -0.47466237E-05 -0.46188962E-05 -0.44659240E-05 -0.42894896E-05 + -0.40914625E-05 -0.38737847E-05 -0.36384570E-05 -0.33875242E-05 -0.31230617E-05 + -0.28471617E-05 -0.25619195E-05 -0.22694215E-05 -0.19717316E-05 -0.16708804E-05 + -0.13688531E-05 -0.10675792E-05 -0.76892254E-06 -0.47467176E-06 -0.18653194E-06 + 0.93883212E-07 0.36505831E-06 0.62558247E-06 0.87415464E-06 0.11095881E-05 + 0.13308142E-05 0.15368850E-05 0.17269756E-05 0.19003853E-05 0.20565378E-05 + 0.21949812E-05 0.23153867E-05 0.24175470E-05 0.25013740E-05 0.25668951E-05 + 0.26142502E-05 0.26436873E-05 0.26555573E-05 0.26503092E-05 0.26284843E-05 + 0.25907101E-05 0.25376938E-05 0.24702157E-05 0.23891225E-05 0.22953196E-05 + 0.21897645E-05 0.20734587E-05 0.19474410E-05 0.18127797E-05 0.16705653E-05 + 0.15219029E-05 0.13679056E-05 0.12096872E-05 0.10483551E-05 0.88500424E-06 + 0.72071045E-06 0.55652455E-06 0.39346662E-06 0.23252070E-06 0.74629781E-07 + -0.79308742E-07 -0.22844727E-06 -0.37199175E-06 -0.50920498E-06 -0.63940955E-06 + -0.76199023E-06 -0.87639600E-06 -0.98214161E-06 -0.10788087E-05 -0.11660465E-05 + -0.12435720E-05 -0.13111700E-05 -0.13686922E-05 -0.14160566E-05 -0.14532460E-05 + -0.14803064E-05 -0.14973448E-05 -0.15045271E-05 -0.15020754E-05 -0.14902650E-05 + -0.14694215E-05 -0.14399173E-05 -0.14021680E-05 -0.13566289E-05 -0.13037909E-05 + -0.12441768E-05 -0.11783371E-05 -0.11068459E-05 -0.10302970E-05 -0.94929927E-06 + -0.86447309E-06 -0.77644589E-06 -0.68584830E-06 -0.59331013E-06 -0.49945664E-06 + -0.40490479E-06 -0.31025970E-06 -0.21611131E-06 -0.12303113E-06 -0.31569266E-07 + 0.57748381E-07 0.14442270E-06 0.22798371E-06 0.30799268E-06 0.38404401E-06 + 0.45576680E-06 0.52282629E-06 0.58492494E-06 0.64180328E-06 0.69324054E-06 + 0.73905501E-06 0.77910415E-06 0.81328446E-06 0.84153115E-06 0.86381754E-06 + 0.88015423E-06 0.89058818E-06 0.89520142E-06 0.89410976E-06 0.88746116E-06 + 0.87543409E-06 0.85823563E-06 0.83609957E-06 0.80928424E-06 0.77807038E-06 + 0.74275888E-06 0.70366841E-06 0.66113309E-06 0.61550005E-06 0.56712697E-06 + 0.51637969E-06 0.46362977E-06 0.40925206E-06 0.35362237E-06 0.29711511E-06 + 0.24010109E-06 0.18294534E-06 0.12600498E-06 0.69627290E-07 0.14147785E-07 + -0.40111519E-07 -0.92843763E-07 -0.14375875E-06 -0.19258430E-06 -0.23906753E-06 + -0.28297589E-06 -0.32409810E-06 -0.36224497E-06 -0.39725004E-06 -0.42896999E-06 + -0.45728505E-06 -0.48209914E-06 -0.50333992E-06 -0.52095866E-06 -0.53492999E-06 + -0.54525153E-06 -0.55194336E-06 -0.55504738E-06 -0.55462655E-06 -0.55076401E-06 + -0.54356215E-06 -0.53314150E-06 -0.51963959E-06 -0.50320974E-06 -0.48401975E-06 + -0.46225056E-06 -0.43809484E-06 -0.41175556E-06 -0.38344448E-06 -0.35338074E-06 + -0.32178927E-06 -0.28889935E-06 -0.25494309E-06 -0.22015396E-06 -0.18476533E-06 + -0.14900905E-06 -0.11311407E-06 -0.77305131E-07 -0.41801454E-07 -0.68155504E-08 + 0.27447935E-07 0.60793293E-07 0.93034747E-07 0.12399737E-06 0.15351790E-06 + 0.18144551E-06 0.20764241E-06 0.23198445E-06 0.25436152E-06 0.27467799E-06 + 0.29285292E-06 0.30882025E-06 0.32252891E-06 0.33394274E-06 0.34304047E-06 + 0.34981548E-06 0.35427553E-06 0.35644240E-06 0.35635150E-06 0.35405130E-06 + 0.34960280E-06 0.34307888E-06 0.33456360E-06 0.32415144E-06 0.31194653E-06 + 0.29806180E-06 0.28261810E-06 0.26574328E-06 0.24757132E-06 0.22824131E-06 + 0.20789656E-06 0.18668361E-06 0.16475126E-06 0.14224963E-06 0.11932923E-06 + 0.96139992E-07 0.72830423E-07 0.49546690E-07 0.26431790E-07 0.36247474E-08 + -0.18740158E-07 -0.40534108E-07 -0.61634419E-07 -0.81925165E-07 -0.10129775E-06 + -0.11965140E-06 -0.13689367E-06 -0.15294075E-06 -0.16771790E-06 -0.18115965E-06 + -0.19321003E-06 -0.20382275E-06 -0.21296124E-06 -0.22059870E-06 -0.22671807E-06 + -0.23131193E-06 -0.23438237E-06 -0.23594075E-06 -0.23600750E-06 -0.23461175E-06 + -0.23179103E-06 -0.22759087E-06 -0.22206432E-06 -0.21527153E-06 -0.20727922E-06 + -0.19816015E-06 -0.18799254E-06 -0.17685950E-06 -0.16484846E-06 -0.15205046E-06 + -0.13855964E-06 -0.12447252E-06 -0.10988739E-06 -0.94903706E-07 -0.79621417E-07 + -0.64140371E-07 -0.48559705E-07 -0.32977250E-07 -0.17488964E-07 -0.21883816E-08 + 0.12833908E-07 0.27490758E-07 0.41698930E-07 0.55379522E-07 0.68458371E-07 + 0.80866414E-07 0.92540008E-07 0.10342122E-06 0.11345806E-06 0.12260471E-06 + 0.13082166E-06 0.13807583E-06 0.14434068E-06 0.14959621E-06 0.15382899E-06 + 0.15703210E-06 0.15920506E-06 0.16035369E-06 0.16048999E-06 0.15963194E-06 + 0.15780326E-06 0.15503318E-06 0.15135615E-06 0.14681155E-06 0.14144332E-06 + 0.13529964E-06 0.12843256E-06 0.12089760E-06 0.11275334E-06 0.10406101E-06 + 0.94884097E-07 0.85287872E-07 0.75338992E-07 0.65105052E-07 0.54654166E-07 + 0.44054534E-07 0.33374031E-07 0.22679796E-07 0.12037835E-07 0.15126439E-08 + -0.88331616E-08 -0.18939192E-07 -0.28747612E-07 -0.38203448E-07 -0.47254869E-07 + -0.55853449E-07 -0.63954402E-07 -0.71516784E-07 -0.78503682E-07 -0.84882360E-07 + -0.90624389E-07 -0.95705740E-07 -0.10010686E-06 -0.10381269E-06 -0.10681271E-06 + -0.10910090E-06 -0.11067571E-06 -0.11153996E-06 -0.11170080E-06 -0.11116954E-06 + -0.10996154E-06 -0.10809603E-06 -0.10559592E-06 -0.10248761E-06 -0.98800769E-07 + -0.94568084E-07 -0.89825018E-07 -0.84609542E-07 -0.78961861E-07 -0.72924130E-07 + -0.66540164E-07 -0.59855141E-07 -0.52915304E-07 -0.45767663E-07 -0.38459689E-07 + -0.31039024E-07 -0.23553181E-07 -0.16049264E-07 -0.85736810E-08 -0.11718762E-08 + 0.61119303E-08 0.13234992E-07 0.20156272E-07 0.26836663E-07 0.33239193E-07 + 0.39329216E-07 0.45074582E-07 0.50445791E-07 0.55416131E-07 0.59961790E-07 + 0.64061954E-07 0.67698885E-07 0.70857975E-07 0.73527785E-07 0.75700059E-07 + 0.77369725E-07 0.78534868E-07 0.79196695E-07 0.79359470E-07 0.79030440E-07 + 0.78219744E-07 0.76940297E-07 0.75207672E-07 0.73039955E-07 0.70457599E-07 + 0.67483257E-07 0.64141608E-07 0.60459175E-07 0.56464132E-07 0.52186103E-07 + 0.47655963E-07 0.42905624E-07 0.37967827E-07 0.32875928E-07 0.27663683E-07 + 0.22365039E-07 0.17013921E-07 0.11644026E-07 0.62886240E-08 0.98035848E-09 + -0.42489404E-08 -0.93684373E-08 -0.14348464E-07 -0.19160680E-07 -0.23778227E-07 + -0.28175866E-07 -0.32330105E-07 -0.36219319E-07 -0.39823844E-07 -0.43126075E-07 + -0.46110532E-07 -0.48763927E-07 -0.51075207E-07 -0.53035585E-07 -0.54638561E-07 + -0.55879923E-07 -0.56757739E-07 -0.57272329E-07 -0.57426230E-07 -0.57224148E-07 + -0.56672888E-07 -0.55781290E-07 -0.54560132E-07 -0.53022045E-07 -0.51181396E-07 + -0.49054183E-07 -0.46657907E-07 -0.44011441E-07 -0.41134899E-07 -0.38049487E-07 + -0.34777363E-07 -0.31341484E-07 -0.27765453E-07 -0.24073368E-07 -0.20289666E-07 + -0.16438967E-07 -0.12545925E-07 -0.86350721E-08 -0.47306767E-08 -0.85659471E-09 + 0.29638671E-08 0.67080858E-08 0.10354249E-07 0.13881476E-07 0.17269932E-07 + 0.20500930E-07 0.23557030E-07 0.26422126E-07 0.29081523E-07 0.31522008E-07 + 0.33731903E-07 0.35701119E-07 0.37421188E-07 0.38885294E-07 0.40088290E-07 + 0.41026701E-07 0.41698723E-07 0.42104208E-07 0.42244641E-07 0.42123104E-07 + 0.41744237E-07 0.41114183E-07 0.40240531E-07 0.39132246E-07 0.37799597E-07 + 0.36254071E-07 0.34508287E-07 0.32575904E-07 0.30471520E-07 0.28210569E-07 + 0.25809215E-07 0.23284245E-07 0.20652955E-07 0.17933036E-07 0.15142464E-07 + 0.12299384E-07 0.94219950E-08 0.65284431E-08 0.36367075E-08 0.76449490E-09 + -0.20708645E-08 -0.48525176E-08 -0.75641838E-08 -0.10190246E-07 -0.12715838E-07 + -0.15126919E-07 -0.17410355E-07 -0.19553980E-07 -0.21546658E-07 -0.23378335E-07 + -0.25040088E-07 -0.26524159E-07 -0.27823989E-07 -0.28934238E-07 -0.29850803E-07 + -0.30570824E-07 -0.31092680E-07 -0.31415990E-07 -0.31541588E-07 -0.31471507E-07 + -0.31208949E-07 -0.30758244E-07 -0.30124814E-07 -0.29315120E-07 -0.28336610E-07 + -0.27197660E-07 -0.25907508E-07 -0.24476186E-07 -0.22914450E-07 -0.21233701E-07 + -0.19445907E-07 -0.17563525E-07 -0.15599414E-07 -0.13566755E-07 -0.11478964E-07 + -0.93496047E-08 -0.71923085E-08 -0.50206872E-08 -0.28482512E-08 -0.68832844E-09 + 0.14460143E-08 0.35420475E-08 0.55874520E-08 0.75703881E-08 0.94795614E-08 + 0.11304284E-07 0.13034532E-07 0.14660996E-07 0.16175129E-07 0.17569189E-07 + 0.18836272E-07 0.19970348E-07 0.20966280E-07 0.21819847E-07 0.22527754E-07 + 0.23087645E-07 0.23498096E-07 0.23758621E-07 0.23869653E-07 0.23832537E-07 + 0.23649502E-07 0.23323641E-07 0.22858877E-07 0.22259931E-07 0.21532279E-07 + 0.20682110E-07 0.19716280E-07 0.18642260E-07 0.17468081E-07 0.16202279E-07 + 0.14853837E-07 0.13432120E-07 0.11946819E-07 0.10407883E-07 0.88254569E-08 + 0.72098151E-08 0.55712995E-08 0.39202539E-08 0.22669616E-08 0.62158331E-09 + -0.10059033E-08 -0.26057620E-08 -0.41685539E-08 -0.56851915E-08 -0.71469892E-08 + -0.85457109E-08 -0.98736147E-08 -0.11123493E-07 -0.12288710E-07 -0.13363235E-07 + -0.14341670E-07 -0.15219275E-07 -0.15991988E-07 -0.16656443E-07 -0.17209977E-07 + -0.17650642E-07 -0.17977205E-07 -0.18189145E-07 -0.18286649E-07 -0.18270603E-07 + -0.18142574E-07 -0.17904792E-07 -0.17560132E-07 -0.17112083E-07 -0.16564722E-07 + -0.15922679E-07 -0.15191107E-07 -0.14375635E-07 -0.13482335E-07 -0.12517678E-07 + -0.11488487E-07 -0.10401891E-07 -0.92652805E-08 -0.80862565E-08 -0.68725824E-08 + -0.56321344E-08 -0.43728519E-08 -0.31026886E-08 -0.18295637E-08 -0.56131359E-09 + 0.69435411E-09 0.19299065E-08 0.31380291E-08 0.43116674E-08 0.54440667E-08 + 0.65288098E-08 0.75598516E-08 0.85315512E-08 0.94387016E-08 0.10276556E-07 + 0.11040849E-07 0.11727821E-07 0.12334231E-07 0.12857370E-07 0.13295073E-07 + 0.13645724E-07 0.13908258E-07 0.14082165E-07 0.14167479E-07 0.14164779E-07 + 0.14075171E-07 0.13900282E-07 0.13642238E-07 0.13303647E-07 0.12887578E-07 + 0.12397536E-07 0.11837432E-07 0.11211561E-07 0.10524565E-07 0.97814013E-08 + 0.89873121E-08 0.81477851E-08 0.72685186E-08 0.63553840E-08 0.54143881E-08 + 0.44516340E-08 0.34732838E-08 0.24855193E-08 0.14945047E-08 0.50634894E-09 + -0.47293086E-09 -0.14374450E-08 -0.23814654E-08 -0.32994588E-08 -0.41861182E-08 + -0.50363921E-08 -0.58455128E-08 -0.66090213E-08 -0.73227917E-08 -0.79830514E-08 + -0.85864005E-08 -0.91298279E-08 -0.96107249E-08 -0.10026896E-07 -0.10376569E-07 + kinetic energy density (partial) + 0.20835504E+03 0.20828036E+03 0.20805646E+03 0.20768382E+03 0.20716321E+03 + 0.20649571E+03 0.20568271E+03 0.20472590E+03 0.20362725E+03 0.20238902E+03 + 0.20101375E+03 0.19950424E+03 0.19786357E+03 0.19609504E+03 0.19420220E+03 + 0.19218884E+03 0.19005893E+03 0.18781665E+03 0.18546639E+03 0.18301267E+03 + 0.18046020E+03 0.17781381E+03 0.17507846E+03 0.17225923E+03 0.16936128E+03 + 0.16638985E+03 0.16335026E+03 0.16024787E+03 0.15708805E+03 0.15387623E+03 + 0.15061780E+03 0.14731817E+03 0.14398270E+03 0.14061674E+03 0.13722555E+03 + 0.13381436E+03 0.13038829E+03 0.12695239E+03 0.12351160E+03 0.12007077E+03 + 0.11663459E+03 0.11320766E+03 0.10979442E+03 0.10639916E+03 0.10302604E+03 + 0.99679032E+02 0.96361963E+02 0.93078483E+02 0.89832071E+02 0.86626025E+02 + 0.83463466E+02 0.80347331E+02 0.77280372E+02 0.74265159E+02 0.71304074E+02 + 0.68399315E+02 0.65552897E+02 0.62766650E+02 0.60042224E+02 0.57381093E+02 + 0.54784551E+02 0.52253723E+02 0.49789562E+02 0.47392858E+02 0.45064240E+02 + 0.42804181E+02 0.40613001E+02 0.38490877E+02 0.36437844E+02 0.34453799E+02 + 0.32538514E+02 0.30691635E+02 0.28912689E+02 0.27201094E+02 0.25556161E+02 + 0.23977101E+02 0.22463033E+02 0.21012989E+02 0.19625917E+02 0.18300694E+02 + 0.17036125E+02 0.15830955E+02 0.14683869E+02 0.13593503E+02 0.12558445E+02 + 0.11577245E+02 0.10648418E+02 0.97704471E+01 0.89417938E+01 0.81608982E+01 + 0.74261859E+01 0.67360722E+01 0.60889662E+01 0.54832751E+01 0.49174080E+01 + 0.43897800E+01 0.38988154E+01 0.34429512E+01 0.30206401E+01 0.26303538E+01 + 0.22705855E+01 0.19398523E+01 0.16366980E+01 0.13596948E+01 0.11074456E+01 + 0.87858565E+00 0.67178422E+00 0.48574594E+00 0.31921212E+00 0.17096183E+00 + 0.39812801E-01 -0.75377769E-01 -0.17571264E+00 -0.26225402E+00 -0.33602329E+00 + -0.39800073E+00 -0.44912553E+00 -0.49029577E+00 -0.52236862E+00 -0.54616060E+00 + -0.56244795E+00 -0.57196711E+00 -0.57541524E+00 -0.57345089E+00 -0.56669468E+00 + -0.55573011E+00 -0.54110437E+00 -0.52332928E+00 -0.50288217E+00 -0.48020696E+00 + -0.45571513E+00 -0.42978682E+00 -0.40277192E+00 -0.37499119E+00 -0.34673741E+00 + -0.31827653E+00 -0.28984883E+00 -0.26167011E+00 -0.23393286E+00 -0.20680741E+00 + -0.18044314E+00 -0.15496957E+00 -0.13049761E+00 -0.10712057E+00 -0.84915366E-01 + -0.63943573E-01 -0.44252494E-01 -0.25876215E-01 -0.88366140E-02 0.68556445E-02 + 0.21200154E-01 0.34205840E-01 0.45890064E-01 0.56277765E-01 0.65400637E-01 + 0.73296336E-01 0.80007729E-01 0.85582175E-01 0.90070849E-01 0.93528093E-01 + 0.96010816E-01 0.97577916E-01 0.98289755E-01 0.98207654E-01 0.97393432E-01 + 0.95908984E-01 0.93815878E-01 0.91175003E-01 0.88046237E-01 0.84488154E-01 + 0.80557756E-01 0.76310236E-01 0.71798777E-01 0.67074366E-01 0.62185643E-01 + 0.57178774E-01 0.52097343E-01 0.46982274E-01 0.41871767E-01 0.36801261E-01 + 0.31803411E-01 0.26908081E-01 0.22142365E-01 0.17530606E-01 0.13094442E-01 + 0.88528613E-02 0.48222665E-02 0.10165515E-02 -0.25528120E-02 -0.58766813E-02 + -0.89481411E-02 -0.11762397E-01 -0.14316661E-01 -0.16610039E-01 -0.18643408E-01 + -0.20419294E-01 -0.21941748E-01 -0.23216224E-01 -0.24249453E-01 -0.25049318E-01 + -0.25624730E-01 -0.25985512E-01 -0.26142277E-01 -0.26106309E-01 -0.25889459E-01 + -0.25504030E-01 -0.24962671E-01 -0.24278285E-01 -0.23463926E-01 -0.22532710E-01 + -0.21497732E-01 -0.20371987E-01 -0.19168289E-01 -0.17899208E-01 -0.16577007E-01 + -0.15213577E-01 -0.13820394E-01 -0.12408464E-01 -0.10988288E-01 -0.95698218E-02 + -0.81624485E-02 -0.67749510E-02 -0.54154923E-02 -0.40916000E-02 -0.28101553E-02 + -0.15773864E-02 -0.39886651E-03 0.72048473E-03 0.17763955E-02 0.27652328E-02 + 0.36839902E-02 0.45302720E-02 0.53022756E-02 0.59987705E-02 0.66190753E-02 + 0.71630325E-02 0.76309821E-02 0.80237328E-02 0.83425325E-02 0.85890380E-02 + 0.87652830E-02 0.88736459E-02 0.89168179E-02 0.88977699E-02 0.88197199E-02 + 0.86861005E-02 0.85005271E-02 0.82667658E-02 0.79887032E-02 0.76703160E-02 + 0.73156421E-02 0.69287525E-02 0.65137246E-02 0.60746169E-02 0.56154446E-02 + 0.51401571E-02 0.46526166E-02 0.41565790E-02 0.36556751E-02 0.31533950E-02 + 0.26530725E-02 0.21578727E-02 0.16707797E-02 0.11945875E-02 0.73189104E-03 + 0.28508001E-03 -0.14366669E-03 -0.55238445E-03 -0.93932519E-03 -0.13029582E-02 + -0.16419696E-02 -0.19552605E-02 -0.22419442E-02 -0.25013417E-02 -0.27329770E-02 + -0.29365704E-02 -0.31120318E-02 -0.32594528E-02 -0.33790979E-02 -0.34713953E-02 + -0.35369271E-02 -0.35764189E-02 -0.35907293E-02 -0.35808384E-02 -0.35478369E-02 + -0.34929144E-02 -0.34173477E-02 -0.33224897E-02 -0.32097572E-02 -0.30806201E-02 + -0.29365895E-02 -0.27792070E-02 -0.26100340E-02 -0.24306410E-02 -0.22425978E-02 + -0.20474638E-02 -0.18467788E-02 -0.16420544E-02 -0.14347657E-02 -0.12263441E-02 + -0.10181700E-02 -0.81156627E-03 -0.60779290E-03 -0.40804141E-03 -0.21343046E-03 + -0.25001852E-04 0.15628276E-03 0.32954460E-03 0.49398988E-03 0.64891127E-03 + 0.79368888E-03 0.92779059E-03 0.10507719E-02 0.11622751E-02 0.12620285E-02 + 0.13498441E-02 0.14256161E-02 0.14893180E-02 0.15410000E-02 0.15807856E-02 + 0.16088679E-02 0.16255060E-02 0.16310209E-02 0.16257910E-02 0.16102478E-02 + 0.15848710E-02 0.15501843E-02 0.15067498E-02 0.14551636E-02 0.13960508E-02 + 0.13300607E-02 0.12578615E-02 0.11801361E-02 0.10975768E-02 0.10108810E-02 + 0.92074700E-03 0.82786904E-03 0.73293373E-03 0.63661585E-03 0.53957475E-03 + 0.44245079E-03 0.34586214E-03 0.25040173E-03 0.15663455E-03 0.65095164E-04 + -0.23714500E-04 -0.10932708E-03 -0.19131143E-03 -0.26927401E-03 -0.34285994E-03 + -0.41175391E-03 -0.47568067E-03 -0.53440538E-03 -0.58773362E-03 -0.63551122E-03 + -0.67762383E-03 -0.71399622E-03 -0.74459146E-03 -0.76940981E-03 -0.78848749E-03 + -0.80189519E-03 -0.80973655E-03 -0.81214635E-03 -0.80928869E-03 -0.80135496E-03 + -0.78856182E-03 -0.77114897E-03 -0.74937696E-03 -0.72352489E-03 -0.69388808E-03 + -0.66077574E-03 -0.62450863E-03 -0.58541671E-03 -0.54383679E-03 -0.50011029E-03 + -0.45458098E-03 -0.40759277E-03 -0.35948764E-03 -0.31060361E-03 -0.26127274E-03 + -0.21181934E-03 -0.16255822E-03 -0.11379303E-03 -0.65814813E-04 -0.18900553E-04 + 0.26688029E-04 0.70705622E-04 0.11292430E-03 0.15313440E-03 0.19114521E-03 + 0.22678554E-03 0.25990422E-03 0.29037033E-03 0.31807346E-03 0.34292368E-03 + 0.36485151E-03 0.38380771E-03 0.39976294E-03 0.41270738E-03 0.42265015E-03 + 0.42961871E-03 0.43365814E-03 0.43483030E-03 0.43321299E-03 0.42889897E-03 + 0.42199495E-03 0.41262052E-03 0.40090704E-03 0.38699647E-03 0.37104021E-03 + 0.35319789E-03 0.33363614E-03 0.31252735E-03 0.29004850E-03 0.26637987E-03 + 0.24170389E-03 0.21620396E-03 0.19006328E-03 0.16346372E-03 0.13658478E-03 + 0.10960256E-03 0.82688740E-04 0.56009692E-04 0.29725598E-04 0.39896497E-05 + -0.21052691E-04 -0.45264363E-04 -0.68517308E-04 -0.90692998E-04 -0.11168289E-03 + -0.13138883E-03 -0.14972332E-03 -0.16660980E-03 -0.18198279E-03 -0.19578798E-03 + -0.20798226E-03 -0.21853367E-03 -0.22742128E-03 -0.23463504E-03 -0.24017552E-03 + -0.24405359E-03 -0.24629014E-03 -0.24691561E-03 -0.24596960E-03 -0.24350031E-03 + -0.23956409E-03 -0.23422482E-03 -0.22755332E-03 -0.21962678E-03 -0.21052803E-03 + -0.20034496E-03 -0.18916981E-03 -0.17709849E-03 -0.16422991E-03 -0.15066529E-03 + -0.13650745E-03 -0.12186019E-03 -0.10682758E-03 -0.91513375E-04 -0.76020313E-04 + -0.60449570E-04 -0.44900164E-04 -0.29468403E-04 -0.14247369E-04 0.67356873E-06 + 0.15209201E-04 0.29278898E-04 0.42806978E-04 0.55723047E-04 0.67962294E-04 + 0.79465741E-04 0.90180456E-04 0.10005972E-03 0.10906317E-03 0.11715685E-03 + 0.12431330E-03 0.13051151E-03 0.13573694E-03 0.13998141E-03 0.14324297E-03 + 0.14552583E-03 0.14684010E-03 0.14720163E-03 0.14663173E-03 0.14515697E-03 + 0.14280879E-03 0.13962329E-03 0.13564081E-03 0.13090564E-03 0.12546560E-03 + 0.11937169E-03 0.11267772E-03 0.10543985E-03 0.97716257E-04 0.89566681E-04 + 0.81052046E-04 0.72234052E-04 0.63174778E-04 0.53936293E-04 0.44580280E-04 + 0.35167664E-04 0.25758258E-04 0.16410425E-04 0.71807582E-05 -0.18762292E-05 + -0.10708382E-04 -0.19266170E-04 -0.27502926E-04 -0.35375063E-04 -0.42842270E-04 + -0.49867681E-04 -0.56418019E-04 -0.62463713E-04 -0.67978995E-04 -0.72941966E-04 + -0.77334643E-04 -0.81142972E-04 -0.84356829E-04 -0.86969986E-04 -0.88980058E-04 + -0.90388434E-04 -0.91200176E-04 -0.91423905E-04 -0.91071668E-04 -0.90158782E-04 + -0.88703670E-04 -0.86727673E-04 -0.84254855E-04 -0.81311794E-04 -0.77927359E-04 + -0.74132487E-04 -0.69959941E-04 -0.65444073E-04 -0.60620576E-04 -0.55526235E-04 + -0.50198677E-04 -0.44676123E-04 -0.38997144E-04 -0.33200410E-04 -0.27324458E-04 + -0.21407454E-04 -0.15486974E-04 -0.95997806E-05 -0.37816209E-05 0.19329717E-05 + 0.75108618E-05 0.12920483E-04 0.18131998E-04 0.23117441E-04 0.27850849E-04 + 0.32308378E-04 0.36468400E-04 0.40311588E-04 0.43820986E-04 0.46982057E-04 + 0.49782725E-04 0.52213390E-04 0.54266937E-04 0.55938726E-04 0.57226565E-04 + 0.58130670E-04 0.58653618E-04 0.58800272E-04 0.58577711E-04 0.57995133E-04 + 0.57063756E-04 0.55796708E-04 0.54208903E-04 0.52316916E-04 0.50138843E-04 + 0.47694158E-04 0.45003568E-04 0.42088860E-04 0.38972742E-04 0.35678686E-04 + 0.32230771E-04 0.28653522E-04 0.24971746E-04 0.21210383E-04 0.17394344E-04 + 0.13548360E-04 0.96968386E-05 0.58637166E-05 0.20723263E-05 -0.16547360E-05 + -0.52957328E-05 -0.88299004E-05 -0.12237557E-04 -0.15500199E-04 -0.18600592E-04 + -0.21522849E-04 -0.24252503E-04 -0.26776561E-04 -0.29083560E-04 -0.31163602E-04 + -0.33008383E-04 -0.34611214E-04 -0.35967028E-04 -0.37072379E-04 -0.37925428E-04 + -0.38525927E-04 -0.38875183E-04 -0.38976024E-04 -0.38832747E-04 -0.38451068E-04 + -0.37838051E-04 -0.37002046E-04 -0.35952608E-04 -0.34700415E-04 -0.33257184E-04 + -0.31635572E-04 -0.29849087E-04 -0.27911987E-04 -0.25839175E-04 -0.23646098E-04 + -0.21348641E-04 -0.18963022E-04 -0.16505685E-04 -0.13993199E-04 -0.11442146E-04 + -0.88690290E-05 -0.62901661E-05 -0.37215965E-05 -0.11789878E-05 0.13224529E-05 + 0.37680632E-05 0.61438045E-05 0.84363361E-05 0.10633083E-04 0.12722299E-04 + 0.14693121E-04 0.16535621E-04 0.18240847E-04 0.19800862E-04 0.21208768E-04 + 0.22458735E-04 0.23546012E-04 0.24466937E-04 0.25218940E-04 0.25800535E-04 + 0.26211314E-04 0.26451924E-04 0.26524047E-04 0.26430366E-04 0.26174537E-04 + 0.25761142E-04 0.25195645E-04 0.24484347E-04 0.23634324E-04 0.22653376E-04 + 0.21549965E-04 0.20333146E-04 0.19012507E-04 0.17598097E-04 0.16100357E-04 + 0.14530050E-04 0.12898186E-04 0.11215955E-04 0.94946498E-05 0.77456005E-05 + 0.59801006E-05 0.42093402E-05 0.24443392E-05 0.69588305E-06 -0.10255391E-05 + -0.27097932E-05 -0.43471557E-05 -0.59283657E-05 -0.74446735E-05 -0.88878846E-05 + -0.10250400E-04 -0.11525252E-04 -0.12706136E-04 -0.13787435E-04 -0.14764247E-04 + -0.15632395E-04 -0.16388446E-04 -0.17029714E-04 -0.17554268E-04 -0.17960926E-04 + -0.18249251E-04 -0.18419541E-04 -0.18472814E-04 -0.18410788E-04 -0.18235860E-04 + -0.17951076E-04 -0.17560106E-04 -0.17067207E-04 -0.16477189E-04 -0.15795372E-04 + -0.15027551E-04 -0.14179945E-04 -0.13259159E-04 -0.12272129E-04 -0.11226083E-04 + -0.10128482E-04 -0.89869785E-05 -0.78093612E-05 -0.66035078E-05 -0.53773340E-05 + -0.41387451E-05 -0.28955872E-05 -0.16556008E-05 -0.42637512E-06 0.78469609E-06 + 0.19704560E-05 0.31240246E-05 0.42388361E-05 0.53086738E-05 0.63277021E-05 + 0.72904958E-05 0.81920664E-05 0.90278850E-05 0.97939027E-05 0.10486567E-04 + 0.11102835E-04 0.11640184E-04 0.12096617E-04 0.12470670E-04 0.12761405E-04 + 0.12968414E-04 0.13091808E-04 0.13132211E-04 0.13090746E-04 0.12969018E-04 + 0.12769101E-04 0.12493512E-04 0.12145193E-04 0.11727484E-04 0.11244095E-04 + 0.10699079E-04 0.10096800E-04 0.94419040E-05 0.87392820E-05 0.79940391E-05 + 0.72114589E-05 0.63969681E-05 0.55561008E-05 0.46944635E-05 0.38176993E-05 + 0.29314527E-05 0.20413352E-05 0.11528915E-05 0.27156677E-06 -0.59732538E-06 + -0.14486329E-05 -0.22773945E-05 -0.30788666E-05 -0.38485492E-05 -0.45822095E-05 + -0.52759030E-05 -0.59259938E-05 -0.65291711E-05 -0.70824650E-05 -0.75832587E-05 + -0.80292992E-05 -0.84187053E-05 -0.87499729E-05 -0.90219787E-05 -0.92339806E-05 + -0.93856165E-05 -0.94769006E-05 -0.95082170E-05 -0.94803119E-05 -0.93942833E-05 + -0.92515686E-05 -0.90539305E-05 -0.88034415E-05 -0.85024659E-05 -0.81536409E-05 + -0.77598566E-05 -0.73242339E-05 -0.68501020E-05 -0.63409749E-05 -0.58005271E-05 + -0.52325683E-05 -0.46410183E-05 -0.40298813E-05 -0.34032201E-05 -0.27651301E-05 + -0.21197141E-05 -0.14710570E-05 -0.82320100E-06 -0.18012145E-06 0.45429620E-06 + 0.10762789E-05 0.16821875E-05 0.22685368E-05 0.28320144E-05 0.33694988E-05 + 0.38780750E-05 0.43550498E-05 0.47979643E-05 0.52046059E-05 0.55730178E-05 + 0.59015075E-05 0.61886525E-05 0.64333056E-05 0.66345974E-05 0.67919376E-05 + 0.69050145E-05 0.69737925E-05 0.69985083E-05 0.69796653E-05 0.69180270E-05 + 0.68146078E-05 0.66706633E-05 0.64876794E-05 0.62673592E-05 0.60116097E-05 + 0.57225273E-05 0.54023816E-05 0.50535996E-05 0.46787481E-05 0.42805159E-05 + 0.38616961E-05 0.34251668E-05 0.29738728E-05 0.25108063E-05 0.20389878E-05 + 0.15614475E-05 0.10812068E-05 0.60125910E-06 0.12455292E-06 -0.34602614E-06 + -0.80767194E-06 -0.12576738E-05 -0.16934316E-05 -0.21124705E-05 -0.25124536E-05 + -0.28911947E-05 -0.32466697E-05 -0.35770259E-05 -0.38805915E-05 -0.41558832E-05 + -0.44016122E-05 -0.46166896E-05 -0.48002299E-05 -0.49515539E-05 -0.50701897E-05 + -0.51558725E-05 -0.52085437E-05 -0.52283475E-05 -0.52156282E-05 -0.51709243E-05 + -0.50949632E-05 -0.49886534E-05 -0.48530769E-05 -0.46894800E-05 -0.44992632E-05 + -0.42839704E-05 -0.40452779E-05 -0.37849817E-05 -0.35049853E-05 -0.32072862E-05 + -0.28939625E-05 -0.25671593E-05 -0.22290742E-05 -0.18819433E-05 -0.15280272E-05 + -0.11695966E-05 -0.80891805E-06 -0.44824079E-06 -0.89782651E-07 0.26428284E-06 + 0.61183918E-06 0.95083906E-06 0.12793159E-05 0.15953948E-05 0.18973026E-05 + 0.21833778E-05 0.24520784E-05 0.27019904E-05 0.29318344E-05 0.31404715E-05 + 0.33269085E-05 0.34903020E-05 0.36299613E-05 0.37453508E-05 0.38360910E-05 + 0.39019586E-05 0.39428861E-05 0.39589597E-05 0.39504170E-05 0.39176432E-05 + 0.38611669E-05 0.37816552E-05 0.36799070E-05 0.35568472E-05 0.34135188E-05 + 0.32510750E-05 0.30707708E-05 0.28739539E-05 0.26620552E-05 0.24365789E-05 + 0.21990924E-05 0.19512158E-05 0.16946112E-05 0.14309721E-05 0.11620127E-05 + 0.88945703E-06 0.61502809E-06 0.34043765E-06 0.67375715E-07 -0.20249943E-06 + -0.46757098E-06 -0.72627297E-06 -0.97709914E-06 -0.12186114E-05 -0.14494477E-05 + -0.16683294E-05 -0.18740679E-05 -0.20655709E-05 -0.22418477E-05 -0.24020138E-05 + -0.25452953E-05 -0.26710317E-05 -0.27786789E-05 -0.28678107E-05 -0.29381202E-05 + -0.29894195E-05 -0.30216403E-05 -0.30348315E-05 -0.30291587E-05 -0.30049005E-05 + -0.29624463E-05 -0.29022916E-05 -0.28250345E-05 -0.27313699E-05 -0.26220845E-05 + -0.24980506E-05 -0.23602199E-05 -0.22096162E-05 -0.20473288E-05 -0.18745043E-05 + -0.16923396E-05 -0.15020733E-05 -0.13049781E-05 -0.11023521E-05 -0.89551080E-06 + -0.68577898E-06 -0.47448212E-06 -0.26293851E-06 -0.52451208E-07 0.15569972E-06 + 0.36026474E-06 0.56003214E-06 0.75383492E-06 0.94055739E-06 0.11191414E-05 + 0.12885918E-05 0.14479824E-05 0.15964599E-05 0.17332489E-05 0.18576553E-05 + 0.19690697E-05 0.20669698E-05 0.21509228E-05 0.22205870E-05 0.22757124E-05 + 0.23161411E-05 0.23418077E-05 0.23527377E-05 0.23490468E-05 0.23309391E-05 + 0.22987043E-05 0.22527152E-05 0.21934244E-05 0.21213603E-05 0.20371233E-05 + 0.19413808E-05 0.18348627E-05 0.17183559E-05 0.15926988E-05 0.14587758E-05 + 0.13175109E-05 0.11698619E-05 0.10168141E-05 0.85937351E-06 0.69856113E-06 + 0.53540601E-06 0.37093900E-06 0.20618646E-06 0.42164007E-07 -0.12012960E-06 + -0.27971831E-06 -0.43565451E-06 -0.58702449E-06 -0.73295359E-06 -0.87261108E-06 + -0.10052148E-05 -0.11300351E-05 -0.12463990E-05 -0.13536936E-05 -0.14513687E-05 + -0.15389398E-05 -0.16159903E-05 -0.16821729E-05 -0.17372113E-05 -0.17809007E-05 + atomic pseudo charge-density + 0.40000000E+01 0.39865777E+01 0.39466377E+01 0.38811433E+01 0.37916420E+01 + 0.36801845E+01 0.35492225E+01 0.34014950E+01 0.32399100E+01 0.30674335E+01 + 0.28869885E+01 0.27013712E+01 0.25131849E+01 0.23247937E+01 0.21382919E+01 + 0.19554911E+01 0.17779180E+01 0.16068237E+01 0.14431992E+01 0.12877965E+01 + 0.11411517E+01 0.10036103E+01 0.87535141E+00 0.75641221E+00 0.64671002E+00 + 0.54606322E+00 0.45420995E+00 0.37082491E+00 0.29553413E+00 0.22792794E+00 + 0.16757211E+00 0.11401745E+00 0.66807917E-01 0.25487413E-01 -0.10394609E-01 + -0.41278559E-01 -0.67591068E-01 -0.89742136E-01 -0.10812299E+00 -0.12310456E+00 + -0.13503646E+00 -0.14424639E+00 -0.15104001E+00 -0.15570097E+00 -0.15849133E+00 + -0.15965211E+00 -0.15940402E+00 -0.15794831E+00 -0.15546772E+00 -0.15212749E+00 + -0.14807638E+00 -0.14344771E+00 -0.13836047E+00 -0.13292033E+00 -0.12722065E+00 + -0.12134348E+00 -0.11536052E+00 -0.10933401E+00 -0.10331755E+00 -0.97357004E-01 + -0.91491144E-01 -0.85752437E-01 -0.80167665E-01 -0.74758549E-01 -0.69542301E-01 + -0.64532148E-01 -0.59737800E-01 -0.55165888E-01 -0.50820352E-01 -0.46702805E-01 + -0.42812853E-01 -0.39148390E-01 -0.35705857E-01 -0.32480485E-01 -0.29466501E-01 + -0.26657315E-01 -0.24045694E-01 -0.21623903E-01 -0.19383840E-01 -0.17317147E-01 + -0.15415312E-01 -0.13669755E-01 -0.12071903E-01 -0.10613251E-01 -0.92854244E-02 + -0.80802145E-02 -0.69896237E-02 -0.60058937E-02 -0.51215308E-02 -0.43293255E-02 + -0.36223668E-02 -0.29940530E-02 -0.24380979E-02 -0.19485345E-02 -0.15197156E-02 + -0.11463116E-02 -0.82330733E-03 -0.54599558E-03 -0.30997057E-03 -0.11111936E-03 + 0.54387372E-04 0.19010550E-03 0.29932812E-03 0.38509675E-03 0.45021276E-03 + 0.49724905E-03 0.52856181E-03 0.54630218E-03 0.55242796E-03 0.54871497E-03 + 0.53676838E-03 0.51803363E-03 0.49380709E-03 0.46524638E-03 0.43338033E-03 + 0.39911848E-03 0.36326026E-03 0.32650372E-03 0.28945381E-03 0.25263029E-03 + 0.21647518E-03 0.18135979E-03 0.14759134E-03 0.11541921E-03 0.85040745E-04 + 0.56606693E-04 0.30226281E-04 0.59719222E-05 -0.16116422E-04 -0.36027206E-04 + -0.53773582E-04 -0.69389985E-04 -0.82929001E-04 -0.94458506E-04 -0.10405906E-03 + -0.11182154E-03 -0.11784501E-03 -0.12223480E-03 -0.12510074E-03 -0.12655568E-03 + -0.12671406E-03 -0.12569075E-03 -0.12359995E-03 -0.12055428E-03 -0.11666396E-03 + -0.11203618E-03 -0.10677445E-03 -0.10097817E-03 -0.94742200E-04 -0.88156578E-04 + -0.81306252E-04 -0.74270913E-04 -0.67124872E-04 -0.59936998E-04 -0.52770692E-04 + -0.45683909E-04 -0.38729216E-04 -0.31953881E-04 -0.25399987E-04 -0.19104573E-04 + -0.13099795E-04 -0.74131035E-05 -0.20674340E-05 0.29185877E-05 0.75304328E-05 + 0.11757450E-04 0.15592638E-04 0.19032418E-04 0.22076404E-04 0.24727164E-04 + 0.26989996E-04 0.28872695E-04 0.30385326E-04 0.31539999E-04 0.32350652E-04 + 0.32832837E-04 0.33003507E-04 0.32880817E-04 0.32483927E-04 0.31832814E-04 + 0.30948087E-04 0.29850816E-04 0.28562367E-04 0.27104239E-04 0.25497920E-04 + 0.23764744E-04 0.21925760E-04 0.20001608E-04 0.18012403E-04 0.15977634E-04 + 0.13916067E-04 0.11845655E-04 0.97834623E-05 0.77455969E-05 0.57471478E-05 + 0.38021359E-05 0.19234706E-05 0.12291697E-06 -0.15889304E-05 -0.32026639E-05 + -0.47100721E-05 -0.61041411E-05 -0.73790486E-05 -0.85301498E-05 -0.95539581E-05 + -0.10448118E-04 -0.11211371E-04 -0.11843520E-04 -0.12345381E-04 -0.12718740E-04 + -0.12966293E-04 -0.13091593E-04 -0.13098990E-04 -0.12993562E-04 -0.12781054E-04 + -0.12467805E-04 -0.12060682E-04 -0.11567004E-04 -0.10994473E-04 -0.10351102E-04 + -0.96451441E-05 -0.88850170E-05 -0.80792383E-05 -0.72363555E-05 -0.63648798E-05 + -0.54732233E-05 -0.45696380E-05 -0.36621584E-05 -0.27585476E-05 -0.18662470E-05 + -0.99232994E-06 -0.14345991E-06 0.67414724E-06 0.14547563E-05 0.21931413E-05 + 0.28846089E-05 0.35250176E-05 0.41107917E-05 0.46389308E-05 0.51070144E-05 + 0.55132020E-05 0.58562288E-05 0.61353970E-05 0.63505627E-05 0.65021194E-05 + 0.65909775E-05 0.66185401E-05 0.65866761E-05 0.64976905E-05 0.63542912E-05 + 0.61595549E-05 0.59168901E-05 0.56299985E-05 0.53028363E-05 0.49395727E-05 + 0.45445501E-05 0.41222417E-05 0.36772115E-05 0.32140730E-05 0.27374494E-05 + 0.22519349E-05 0.17620572E-05 0.12722412E-05 0.78677566E-06 0.30978034E-06 + -0.15482310E-06 -0.60333860E-06 -0.10323203E-05 -0.14385946E-05 -0.18192788E-05 + -0.21717975E-05 -0.24938958E-05 -0.27836489E-05 -0.30394696E-05 -0.32601119E-05 + -0.34446725E-05 -0.35925882E-05 -0.37036321E-05 -0.37779053E-05 -0.38158276E-05 + -0.38181247E-05 -0.37858135E-05 -0.37201857E-05 -0.36227886E-05 -0.34954051E-05 + -0.33400317E-05 -0.31588555E-05 -0.29542301E-05 -0.27286505E-05 -0.24847277E-05 + -0.22251630E-05 -0.19527218E-05 -0.16702079E-05 -0.13804382E-05 -0.10862172E-05 + -0.79031329E-06 -0.49543528E-06 -0.20421011E-06 0.80837975E-07 0.35730694E-06 + 0.62293496E-06 0.87561665E-06 0.11134176E-05 0.13345872E-05 0.15375689E-05 + 0.17210098E-05 0.18837666E-05 0.20249111E-05 0.21437323E-05 0.22397380E-05 + 0.23126529E-05 0.23624163E-05 0.23891767E-05 0.23932857E-05 0.23752896E-05 + 0.23359196E-05 0.22760813E-05 0.21968416E-05 0.20994157E-05 0.19851524E-05 + 0.18555189E-05 0.17120850E-05 0.15565060E-05 0.13905063E-05 0.12158623E-05 + 0.10343849E-05 0.84790272E-06 0.65824498E-06 0.46722542E-06 0.27662610E-06 + 0.88182235E-07 -0.96432316E-07 -0.27561869E-06 -0.44786563E-06 -0.61176105E-06 + -0.76600248E-06 -0.90940617E-06 -0.10409151E-05 -0.11596055E-05 -0.12646923E-05 + -0.13555325E-05 -0.14316286E-05 -0.14926287E-05 -0.15383273E-05 -0.15686631E-05 + -0.15837168E-05 -0.15837066E-05 -0.15689836E-05 -0.15400253E-05 -0.14974285E-05 + -0.14419012E-05 -0.13742537E-05 -0.12953888E-05 -0.12062916E-05 -0.11080189E-05 + -0.10016876E-05 -0.88846338E-06 -0.76954920E-06 -0.64617321E-06 -0.51957713E-06 + -0.39100463E-06 -0.26168993E-06 -0.13284673E-06 -0.56575985E-08 0.11873617E-06 + 0.23924409E-06 0.35483532E-06 0.46454683E-06 0.56749076E-06 0.66286088E-06 + 0.74993828E-06 0.82809602E-06 0.89680296E-06 0.95562658E-06 0.10042348E-05 + 0.10423970E-05 0.10699838E-05 0.10869664E-05 0.10934144E-05 0.10894933E-05 + 0.10754611E-05 0.10516635E-05 0.10185295E-05 0.97656513E-06 0.92634782E-06 + 0.86851908E-06 0.80377754E-06 0.73287127E-06 0.65658987E-06 0.57575636E-06 + 0.49121891E-06 0.40384252E-06 0.31450065E-06 0.22406708E-06 0.13340778E-06 + 0.43373085E-07 -0.45209802E-07 -0.13154400E-06 -0.21486970E-06 -0.29447041E-06 + -0.36967874E-06 -0.43988155E-06 -0.50452456E-06 -0.56311628E-06 -0.61523130E-06 + -0.66051294E-06 -0.69867516E-06 -0.72950384E-06 -0.75285729E-06 -0.76866619E-06 + -0.77693279E-06 -0.77772948E-06 -0.77119677E-06 -0.75754063E-06 -0.73702932E-06 + -0.70998970E-06 -0.67680308E-06 -0.63790058E-06 -0.59375822E-06 -0.54489163E-06 + -0.49185048E-06 -0.43521276E-06 -0.37557887E-06 -0.31356558E-06 -0.24980003E-06 + -0.18491372E-06 -0.11953651E-06 -0.54290839E-07 0.10213919E-07 0.73386891E-07 + 0.13466084E-06 0.19349698E-06 0.24938949E-06 0.30186957E-06 0.35050912E-06 + 0.39492396E-06 0.43477660E-06 0.46977849E-06 0.49969185E-06 0.52433087E-06 + 0.54356256E-06 0.55730693E-06 0.56553685E-06 0.56827727E-06 0.56560403E-06 + 0.55764226E-06 0.54456431E-06 0.52658722E-06 0.50396998E-06 0.47701026E-06 + 0.44604100E-06 0.41142663E-06 0.37355910E-06 0.33285375E-06 0.28974500E-06 + 0.24468193E-06 0.19812388E-06 0.15053591E-06 0.10238442E-06 0.54132716E-07 + 0.62367788E-08 -0.40858886E-07 -0.86725192E-07 -0.13095221E-06 -0.17315265E-06 + -0.21296511E-06 -0.25005694E-06 -0.28412693E-06 -0.31490750E-06 -0.34216665E-06 + -0.36570951E-06 -0.38537949E-06 -0.40105911E-06 -0.41267040E-06 -0.42017495E-06 + -0.42357360E-06 -0.42290573E-06 -0.41824822E-06 -0.40971413E-06 -0.39745100E-06 + -0.38163883E-06 -0.36248792E-06 -0.34023633E-06 -0.31514719E-06 -0.28750579E-06 + -0.25761658E-06 -0.22579994E-06 -0.19238893E-06 -0.15772595E-06 -0.12215937E-06 + -0.86040187E-07 -0.49718647E-07 -0.13541005E-07 0.22153667E-07 0.57036538E-07 + 0.90791928E-07 0.12312006E-06 0.15373959E-06 0.18238997E-06 0.20883351E-06 + 0.23285726E-06 0.25427458E-06 0.27292648E-06 0.28868261E-06 0.30144207E-06 + 0.31113384E-06 0.31771695E-06 0.32118039E-06 0.32154272E-06 0.31885140E-06 + 0.31318189E-06 0.30463646E-06 0.29334283E-06 0.27945252E-06 0.26313906E-06 + 0.24459602E-06 0.22403482E-06 0.20168251E-06 0.17777935E-06 0.15257633E-06 + 0.12633270E-06 0.99313318E-07 0.71786140E-07 0.44019613E-07 0.16280158E-07 + -0.11170310E-07 -0.38076764E-07 -0.64193365E-07 -0.89285620E-07 -0.11313241E-06 + -0.13552787E-06 -0.15628307E-06 -0.17522752E-06 -0.19221052E-06 -0.20710224E-06 + -0.21979462E-06 -0.23020204E-06 -0.23826179E-06 -0.24393430E-06 -0.24720317E-06 + -0.24807490E-06 -0.24657857E-06 -0.24276514E-06 -0.23670665E-06 -0.22849526E-06 + -0.21824199E-06 -0.20607547E-06 -0.19214040E-06 -0.17659596E-06 -0.15961408E-06 + -0.14137764E-06 -0.12207857E-06 -0.10191591E-06 -0.81093788E-07 -0.59819486E-07 + -0.38301386E-07 -0.16747007E-07 0.46389382E-08 0.25656431E-07 0.46111962E-07 + 0.65820256E-07 0.84605894E-07 0.10230482E-06 0.11876572E-06 0.13385124E-06 + 0.14743910E-06 0.15942300E-06 0.16971338E-06 0.17823805E-06 0.18494256E-06 + 0.18979049E-06 0.19276351E-06 0.19386128E-06 0.19310120E-06 0.19051798E-06 + 0.18616304E-06 0.18010382E-06 0.17242285E-06 0.16321682E-06 0.15259538E-06 + 0.14067999E-06 0.12760255E-06 0.11350404E-06 0.98533033E-07 0.82844184E-07 + 0.66596694E-07 0.49952735E-07 0.33075874E-07 0.16129513E-07 -0.72465324E-09 + -0.17328139E-07 -0.33527119E-07 -0.49173812E-07 -0.64127789E-07 -0.78257197E-07 + -0.91439880E-07 -0.10356439E-06 -0.11453090E-06 -0.12425196E-06 -0.13265316E-06 + -0.13967366E-06 -0.14526653E-06 -0.14939904E-06 -0.15205274E-06 -0.15322347E-06 + -0.15292112E-06 -0.15116943E-06 -0.14800550E-06 -0.14347929E-06 -0.13765294E-06 + -0.13060004E-06 -0.12240475E-06 -0.11316085E-06 -0.10297075E-06 -0.91944386E-07 + -0.80198063E-07 -0.67853283E-07 -0.55035515E-07 -0.41872961E-07 -0.28495302E-07 + -0.15032454E-07 -0.16133352E-08 0.11635336E-07 0.24590209E-07 0.37132420E-07 + 0.49148656E-07 0.60532143E-07 0.71183572E-07 0.81011928E-07 0.89935244E-07 + 0.97881244E-07 0.10478790E-06 0.11060388E-06 0.11528886E-06 0.11881382E-06 + 0.12116109E-06 0.12232439E-06 0.12230878E-06 0.12113038E-06 0.11881613E-06 + 0.11540336E-06 0.11093929E-06 0.10548050E-06 0.99092190E-07 0.91847517E-07 + 0.83826762E-07 0.75116481E-07 0.65808606E-07 0.55999498E-07 0.45788981E-07 + 0.35279347E-07 0.24574360E-07 0.13778250E-07 0.29947206E-08 -0.76740207E-08 + -0.18128214E-07 -0.28271459E-07 -0.38011579E-07 -0.47261440E-07 -0.55939707E-07 + -0.63971541E-07 -0.71289215E-07 -0.77832665E-07 -0.83549956E-07 -0.88397669E-07 + -0.92341195E-07 -0.95354951E-07 -0.97422500E-07 -0.98536589E-07 -0.98699097E-07 + -0.97920896E-07 -0.96221633E-07 -0.93629426E-07 -0.90180493E-07 -0.85918699E-07 + -0.80895042E-07 -0.75167082E-07 -0.68798307E-07 -0.61857456E-07 -0.54417806E-07 + -0.46556413E-07 -0.38353339E-07 -0.29890854E-07 -0.21252631E-07 -0.12522934E-07 + -0.37858156E-08 0.48756775E-08 0.13380276E-07 0.21649236E-07 0.29607050E-07 + 0.37182121E-07 0.44307392E-07 0.50920920E-07 0.56966402E-07 0.62393631E-07 + 0.67158897E-07 0.71225322E-07 0.74563117E-07 0.77149777E-07 0.78970206E-07 + 0.80016760E-07 0.80289232E-07 0.79794755E-07 0.78547650E-07 0.76569190E-07 + 0.73887320E-07 0.70536305E-07 0.66556328E-07 0.61993032E-07 0.56897024E-07 + 0.51323331E-07 0.45330824E-07 0.38981613E-07 0.32340417E-07 0.25473921E-07 + 0.18450117E-07 0.11337647E-07 0.42051412E-08 -0.28794280E-08 -0.98493841E-08 + -0.16639961E-07 -0.23188892E-07 -0.29436970E-07 -0.35328568E-07 -0.40812125E-07 + -0.45840579E-07 -0.50371762E-07 -0.54368736E-07 -0.57800081E-07 -0.60640121E-07 + -0.62869100E-07 -0.64473297E-07 -0.65445078E-07 -0.65782899E-07 -0.65491242E-07 + -0.64580506E-07 -0.63066827E-07 -0.60971865E-07 -0.58322529E-07 -0.55150654E-07 + -0.51492651E-07 -0.47389095E-07 -0.42884300E-07 -0.38025850E-07 -0.32864112E-07 + -0.27451723E-07 -0.21843067E-07 -0.16093737E-07 -0.10259996E-07 -0.43982344E-08 + 0.14355627E-08 0.71863441E-08 0.12800501E-07 0.18226358E-07 0.23414641E-07 + 0.28318911E-07 0.32895976E-07 0.37106258E-07 0.40914127E-07 0.44288191E-07 + 0.47201541E-07 0.49631959E-07 0.51562064E-07 0.52979429E-07 0.53876634E-07 + 0.54251276E-07 0.54105940E-07 0.53448106E-07 0.52290030E-07 0.50648562E-07 + 0.48544941E-07 0.46004535E-07 0.43056558E-07 0.39733743E-07 0.36071996E-07 + 0.32110014E-07 0.27888888E-07 0.23451687E-07 0.18843027E-07 0.14108626E-07 + 0.92948675E-08 0.44483443E-08 -0.38457840E-09 -0.51582018E-08 -0.98279172E-08 + -0.14350616E-07 -0.18685080E-07 -0.22792350E-07 -0.26636066E-07 -0.30182785E-07 + -0.33402261E-07 -0.36267695E-07 -0.38755949E-07 -0.40847725E-07 -0.42527701E-07 + -0.43784631E-07 -0.44611406E-07 -0.45005075E-07 -0.44966822E-07 -0.44501911E-07 + -0.43619591E-07 -0.42332959E-07 -0.40658796E-07 -0.38617367E-07 -0.36232185E-07 + -0.33529757E-07 -0.30539298E-07 -0.27292420E-07 -0.23822813E-07 -0.20165895E-07 + -0.16358462E-07 -0.12438321E-07 -0.84439245E-08 -0.44139948E-08 -0.38715706E-09 + 0.35984264E-08 0.75054122E-08 0.11297620E-07 0.14940364E-07 0.18400759E-07 + 0.21648020E-07 0.24653721E-07 0.27392046E-07 0.29839999E-07 0.31977589E-07 + 0.33787991E-07 0.35257666E-07 0.36376450E-07 0.37137619E-07 0.37537909E-07 + 0.37577509E-07 0.37260025E-07 0.36592399E-07 0.35584817E-07 0.34250568E-07 + 0.32605889E-07 0.30669776E-07 0.28463775E-07 0.26011753E-07 0.23339640E-07 + 0.20475168E-07 0.17447585E-07 0.14287364E-07 0.11025901E-07 0.76952074E-08 + 0.43276014E-08 0.95539922E-09 -0.23893908E-08 -0.56753669E-08 -0.88720247E-08 + -0.11950035E-07 -0.14881510E-07 -0.17640250E-07 -0.20201972E-07 -0.22544524E-07 + -0.24648063E-07 -0.26495225E-07 -0.28071260E-07 -0.29364144E-07 -0.30364661E-07 + -0.31066465E-07 -0.31466104E-07 -0.31563026E-07 -0.31359549E-07 -0.30860813E-07 + -0.30074696E-07 -0.29011715E-07 -0.27684894E-07 -0.26109618E-07 -0.24303457E-07 + -0.22285982E-07 -0.20078552E-07 -0.17704100E-07 -0.15186893E-07 -0.12552291E-07 + -0.98264954E-08 -0.70362916E-08 -0.42087888E-08 -0.13711612E-08 0.14496101E-08 + 0.42269901E-08 0.69351355E-08 0.95491319E-08 0.12045220E-07 0.14401006E-07 + 0.16595662E-07 0.18610102E-07 0.20427146E-07 0.22031661E-07 0.23410684E-07 + 0.24553519E-07 0.25451815E-07 0.26099624E-07 0.26493423E-07 0.26632132E-07 + 0.26517089E-07 0.26152020E-07 0.25542974E-07 0.24698245E-07 0.23628266E-07 + 0.22345494E-07 0.20864267E-07 0.19200649E-07 0.17372264E-07 0.15398111E-07 + 0.13298372E-07 0.11094206E-07 0.88075432E-08 0.64608682E-08 0.40770010E-08 + 0.16788790E-08 -0.71066103E-09 -0.30690973E-08 -0.53744330E-08 -0.76053985E-08 + -0.97416452E-08 -0.11763929E-07 -0.13654278E-07 -0.15396156E-07 -0.16974594E-07 + -0.18376325E-07 -0.19589886E-07 -0.20605711E-07 -0.21416199E-07 -0.22015771E-07 + -0.22400896E-07 -0.22570106E-07 -0.22523988E-07 -0.22265159E-07 -0.21798218E-07 + -0.21129684E-07 -0.20267914E-07 -0.19223007E-07 -0.18006686E-07 -0.16632178E-07 + -0.15114066E-07 -0.13468142E-07 -0.11711246E-07 -0.98610957E-08 -0.79361089E-08 + -0.59552253E-08 -0.39377210E-08 -0.19030235E-08 0.12947253E-09 0.21405877E-08 + 0.41115363E-08 0.60240990E-08 0.78607894E-08 0.96050108E-08 0.11241205E-07 + 0.12754986E-07 0.14133267E-07 0.15364369E-07 0.16438116E-07 0.17345916E-07 + 0.18080829E-07 0.18637614E-07 0.19012761E-07 0.19204509E-07 0.19212846E-07 + 0.19039488E-07 0.18687849E-07 0.18162994E-07 0.17471570E-07 0.16621732E-07 + 0.15623051E-07 0.14486408E-07 0.13223881E-07 0.11848618E-07 0.10374701E-07 + 0.88170072E-08 0.71910591E-08 0.55128719E-08 0.37987983E-08 0.20653706E-08 + 0.32914233E-09 -0.13934677E-08 -0.30863295E-08 -0.47337509E-08 -0.63206208E-08 + -0.78325462E-08 -0.92559808E-08 -0.10578344E-07 -0.11788132E-07 -0.12875014E-07 + -0.13829917E-07 -0.14645103E-07 -0.15314224E-07 -0.15832370E-07 -0.16196103E-07 + -0.16403471E-07 -0.16454014E-07 -0.16348755E-07 -0.16090177E-07 -0.15682179E-07 + -0.15130034E-07 -0.14440317E-07 -0.13620840E-07 -0.12680557E-07 -0.11629478E-07 + 19.8421228800787 T + Non local Part + 0 2 1.03170241276447 + 8.48191517218165 11.7757836767903 11.7757836767903 + 16.3515625171536 + Reciprocal Space Part + 0.59618802E+02 0.58728804E+02 0.56074024E+02 0.51699804E+02 0.45680746E+02 + 0.38119274E+02 0.29143671E+02 0.18905623E+02 0.75773282E+01 -0.46517683E+01 + -0.17578547E+02 -0.30990019E+02 -0.44667277E+02 -0.58389527E+02 -0.71938095E+02 + -0.85100345E+02 -0.97673425E+02 -0.10946776E+03 -0.12031025E+03 -0.13004704E+03 + -0.13854596E+03 -0.14569837E+03 -0.15142064E+03 -0.15565502E+03 -0.15837002E+03 + -0.15956027E+03 -0.15924591E+03 -0.15747139E+03 -0.15430398E+03 -0.14983176E+03 + -0.14416132E+03 -0.13741514E+03 -0.12972880E+03 -0.12124795E+03 -0.11212524E+03 + -0.10251722E+03 -0.92581277E+02 -0.82472653E+02 -0.72341667E+02 -0.62331121E+02 + -0.52573985E+02 -0.43191382E+02 -0.34290898E+02 -0.25965259E+02 -0.18291368E+02 + -0.11329718E+02 -0.51241765E+01 0.29787571E+00 0.49250688E+01 0.87612564E+01 + 0.11824451E+02 0.14145521E+02 0.15766686E+02 0.16739863E+02 0.17124899E+02 + 0.16987748E+02 0.16398621E+02 0.15430172E+02 0.14155746E+02 0.12647730E+02 + 0.10976046E+02 0.92067952E+01 0.74011008E+01 0.56141435E+01 0.38944113E+01 + 0.22831646E+01 0.81411644E+00 -0.48667978E+00 -0.16007453E+01 -0.25169103E+01 + -0.32308862E+01 -0.37446987E+01 -0.40660062E+01 -0.42073286E+01 -0.41852143E+01 + -0.40193711E+01 -0.37317875E+01 -0.33458677E+01 -0.28856034E+01 -0.23748024E+01 + -0.18363896E+01 -0.12917960E+01 -0.76044515E+00 -0.25934295E+00 0.19722322E+00 + 0.59787806E+00 0.93424642E+00 0.12009418E+01 0.13954638E+01 0.15180138E+01 + 0.15712429E+01 0.15599426E+01 0.14906942E+01 0.13714899E+01 0.12113407E+01 + 0.10198828E+01 0.80699697E+00 0.58245003E+00 0.35557023E+00 0.13496271E+00 + Real Space Part + -0.87257185E+03 -0.87217325E+03 -0.87097758E+03 -0.86898535E+03 -0.86619740E+03 + -0.86261493E+03 -0.85823952E+03 -0.85307319E+03 -0.84711839E+03 -0.84037811E+03 + -0.83285587E+03 -0.82455582E+03 -0.81548281E+03 -0.80564241E+03 -0.79504105E+03 + -0.78368604E+03 -0.77158570E+03 -0.75874942E+03 -0.74518776E+03 -0.73091251E+03 + -0.71593685E+03 -0.70027535E+03 -0.68394415E+03 -0.66696100E+03 -0.64934533E+03 + -0.63111840E+03 -0.61230331E+03 -0.59292512E+03 -0.57301089E+03 -0.55258976E+03 + -0.53169298E+03 -0.51035396E+03 -0.48860832E+03 -0.46649386E+03 -0.44405060E+03 + -0.42132076E+03 -0.39834870E+03 -0.37518093E+03 -0.35186599E+03 -0.32845440E+03 + -0.30499855E+03 -0.28155254E+03 -0.25817210E+03 -0.23491433E+03 -0.21183758E+03 + -0.18900121E+03 -0.16646531E+03 -0.14429049E+03 -0.12253758E+03 -0.10126731E+03 + -0.80539962E+02 -0.60415079E+02 -0.40951054E+02 -0.22204768E+02 -0.42311995E+01 + 0.12916980E+02 0.29189809E+02 0.44540445E+02 0.58925573E+02 0.72305804E+02 + 0.84646067E+02 0.95915987E+02 0.10609024E+03 0.11514887E+03 0.12307763E+03 + 0.12986821E+03 0.13551849E+03 0.14003271E+03 0.14342163E+03 0.14570263E+03 + 0.14689971E+03 0.14704353E+03 0.14617130E+03 0.14432667E+03 0.14155957E+03 + 0.13792593E+03 0.13348743E+03 0.12831116E+03 0.12246922E+03 0.11603831E+03 + 0.10909924E+03 0.10173648E+03 0.94037578E+02 0.86092680E+02 0.77993902E+02 + 0.69834817E+02 0.61709839E+02 0.53713688E+02 0.45940793E+02 0.38484762E+02 + 0.31437841E+02 0.24890391E+02 0.18930406E+02 0.13643042E+02 0.91101706E+01 + 0.54100403E+01 0.26168332E+01 0.79835325E+00 0.23427012E-01 0.00000000E+00 + Reciprocal Space Part + -0.36489549E+02 -0.35864156E+02 -0.33998755E+02 -0.30925471E+02 -0.26697153E+02 + -0.21386360E+02 -0.15083959E+02 -0.78973858E+01 0.51413298E-01 0.86282977E+01 + 0.17689472E+02 0.27084188E+02 0.36657552E+02 0.46253383E+02 0.55717063E+02 + 0.64898313E+02 0.73653855E+02 0.81849887E+02 0.89364344E+02 0.96088881E+02 + 0.10193057E+03 0.10681323E+03 0.11067846E+03 0.11348624E+03 0.11521523E+03 + 0.11586261E+03 0.11544365E+03 0.11399089E+03 0.11155304E+03 0.10819353E+03 + 0.10398888E+03 0.99026864E+02 0.93404459E+02 0.87225735E+02 0.80599650E+02 + 0.73637846E+02 0.66452460E+02 0.59154022E+02 0.51849465E+02 0.44640290E+02 + 0.37620922E+02 0.30877278E+02 0.24485577E+02 0.18511398E+02 0.13009009E+02 + 0.80209530E+01 0.35779043E+01 -0.30122499E+00 -0.36089364E+01 -0.63485770E+01 + -0.85335736E+01 -0.10186497E+02 -0.11337984E+02 -0.12025554E+02 -0.12292345E+02 + -0.12185805E+02 -0.11756382E+02 -0.11056219E+02 -0.10137909E+02 -0.90533175E+01 + -0.78525080E+01 -0.65827802E+01 -0.52878430E+01 -0.40071309E+01 -0.27752721E+01 + -0.16217097E+01 -0.57047779E+00 0.35987548E+00 0.11562232E+01 0.18106666E+01 + 0.23202264E+01 0.26864349E+01 0.29148468E+01 0.30144856E+01 0.29972475E+01 + 0.28772789E+01 0.26703472E+01 0.23932227E+01 0.20630867E+01 0.16969795E+01 + 0.13113025E+01 0.92138094E+00 0.54109837E+00 0.18260423E+00 -0.14390035E+00 + -0.43029978E+00 -0.67062595E+00 -0.86104898E+00 -0.99980292E+00 -0.10870535E+01 + -0.11247164E+01 -0.11162365E+01 -0.10663359E+01 -0.98074332E+00 -0.86591280E+00 + -0.72874294E+00 -0.57630417E+00 -0.41558297E+00 -0.25324963E+00 -0.95455204E-01 + Real Space Part + 0.63319797E+03 0.63291041E+03 0.63204781E+03 0.63061056E+03 0.62859924E+03 + 0.62601473E+03 0.62285817E+03 0.61913101E+03 0.61483503E+03 0.60997237E+03 + 0.60454559E+03 0.59855767E+03 0.59201211E+03 0.58491291E+03 0.57726472E+03 + 0.56907280E+03 0.56034314E+03 0.55108251E+03 0.54129849E+03 0.53099960E+03 + 0.52019530E+03 0.50889609E+03 0.49711358E+03 0.48486054E+03 0.47215095E+03 + 0.45900011E+03 0.44542463E+03 0.43144254E+03 0.41707331E+03 0.40233788E+03 + 0.38725874E+03 0.37185991E+03 0.35616701E+03 0.34020723E+03 0.32400934E+03 + 0.30760369E+03 0.29102220E+03 0.27429832E+03 0.25746694E+03 0.24056440E+03 + 0.22362837E+03 0.20669777E+03 0.18981266E+03 0.17301414E+03 0.15634416E+03 + 0.13984541E+03 0.12356113E+03 0.10753493E+03 0.91810566E+02 0.76431735E+02 + 0.61441833E+02 0.46883707E+02 0.32799393E+02 0.19229849E+02 0.62146659E+01 + -0.62082134E+01 -0.18002788E+02 -0.29135292E+02 -0.39574487E+02 -0.49291950E+02 + -0.58262356E+02 -0.66463744E+02 -0.73877778E+02 -0.80489982E+02 -0.86289957E+02 + -0.91271581E+02 -0.95433167E+02 -0.98777602E+02 -0.10131245E+03 -0.10305002E+03 + -0.10400739E+03 -0.10420642E+03 -0.10367366E+03 -0.10244030E+03 -0.10054203E+03 + -0.98018889E+02 -0.94915012E+02 -0.91278431E+02 -0.87160797E+02 -0.82617056E+02 + -0.77705128E+02 -0.72485556E+02 -0.67021113E+02 -0.61376433E+02 -0.55617588E+02 + -0.49811699E+02 -0.44026502E+02 -0.38329965E+02 -0.32789855E+02 -0.27473361E+02 + -0.22446704E+02 -0.17774762E+02 -0.13520724E+02 -0.97457493E+01 -0.65086493E+01 + -0.38656440E+01 -0.18700414E+01 -0.57059033E+00 -0.16714955E-01 0.00000000E+00 + Non local Part + 1 2 1.03170241276447 + 2.65859946877321 4.88238126795342 4.88238126795342 + 8.98435195357541 + Reciprocal Space Part + 0.00000000E+00 0.38861820E+01 0.76566506E+01 0.11198191E+02 0.14402530E+02 + 0.17168669E+02 0.19405054E+02 0.21031535E+02 0.21981079E+02 0.22201184E+02 + 0.21654974E+02 0.20321960E+02 0.18198431E+02 0.15297488E+02 0.11648712E+02 + 0.72974833E+01 0.23039596E+01 -0.32582469E+01 -0.93036735E+01 -0.15736848E+02 + -0.22454324E+02 -0.29346862E+02 -0.36301710E+02 -0.43204929E+02 -0.49943706E+02 + -0.56408622E+02 -0.62495800E+02 -0.68108907E+02 -0.73160964E+02 -0.77575922E+02 + -0.81289979E+02 -0.84252614E+02 -0.86427318E+02 -0.87792019E+02 -0.88339191E+02 + -0.88075654E+02 -0.87022084E+02 -0.85212244E+02 -0.82691957E+02 -0.79517866E+02 + -0.75756000E+02 -0.71480183E+02 -0.66770345E+02 -0.61710747E+02 -0.56388189E+02 + -0.50890222E+02 -0.45303418E+02 -0.39711722E+02 -0.34194931E+02 -0.28827322E+02 + -0.23676453E+02 -0.18802168E+02 -0.14255806E+02 -0.10079632E+02 -0.63064936E+01 + -0.29596904E+01 -0.53068427E-01 0.24086920E+01 0.44295991E+01 0.60217087E+01 + 0.72043400E+01 0.80031754E+01 0.84492707E+01 0.85780039E+01 0.84279913E+01 + 0.80399981E+01 0.74558696E+01 0.67175093E+01 0.58659233E+01 0.49403528E+01 + 0.39775094E+01 0.30109262E+01 0.20704331E+01 0.11817624E+01 0.36628567E+00 + -0.35911990E+00 -0.98208097E+00 -0.14946211E+01 -0.18929483E+01 -0.21771504E+01 + -0.23508116E+01 -0.24205674E+01 -0.23956133E+01 -0.22871843E+01 -0.21080214E+01 + -0.18718417E+01 -0.15928247E+01 -0.12851305E+01 -0.96245910E+00 -0.63766179E+00 + -0.32241090E+00 -0.26933951E-01 0.24018535E+00 0.47213831E+00 0.66395584E+00 + 0.81250966E+00 0.91645487E+00 0.97612004E+00 0.99335246E+00 0.97132649E+00 + Real Space Part + 0.00000000E+00 -0.22186814E+02 -0.44301839E+02 -0.66273522E+02 -0.88030777E+02 + -0.10950322E+03 -0.13062140E+03 -0.15131703E+03 -0.17152321E+03 -0.19117468E+03 + -0.21020799E+03 -0.22856176E+03 -0.24617690E+03 -0.26299679E+03 -0.27896751E+03 + -0.29403802E+03 -0.30816039E+03 -0.32128994E+03 -0.33338548E+03 -0.34440943E+03 + -0.35432799E+03 -0.36311136E+03 -0.37073379E+03 -0.37717380E+03 -0.38241426E+03 + -0.38644250E+03 -0.38925046E+03 -0.39083470E+03 -0.39119654E+03 -0.39034209E+03 + -0.38828229E+03 -0.38503293E+03 -0.38061467E+03 -0.37505301E+03 -0.36837826E+03 + -0.36062551E+03 -0.35183450E+03 -0.34204958E+03 -0.33131954E+03 -0.31969747E+03 + -0.30724063E+03 -0.29401017E+03 -0.28007097E+03 -0.26549136E+03 -0.25034283E+03 + -0.23469974E+03 -0.21863898E+03 -0.20223959E+03 -0.18558239E+03 -0.16874958E+03 + -0.15182426E+03 -0.13489000E+03 -0.11803038E+03 -0.10132845E+03 -0.84866250E+02 + -0.68724282E+02 -0.52980979E+02 -0.37712173E+02 -0.22990566E+02 -0.88851973E+01 + 0.45390663E+01 0.17222034E+02 0.29108671E+02 0.40149550E+02 0.50301273E+02 + 0.59526856E+02 0.67796071E+02 0.75085739E+02 0.81379975E+02 0.86670373E+02 + 0.90956134E+02 0.94244139E+02 0.96548944E+02 0.97892719E+02 0.98305121E+02 + 0.97823113E+02 0.96490698E+02 0.94358601E+02 0.91483927E+02 0.87929701E+02 + 0.83764422E+02 0.79061549E+02 0.73898935E+02 0.68358280E+02 0.62524490E+02 + 0.56485105E+02 0.50329625E+02 0.44148922E+02 0.38034576E+02 0.32078283E+02 + 0.26371234E+02 0.21003526E+02 0.16063609E+02 0.11637728E+02 0.78094126E+01 + 0.46590409E+01 0.22633368E+01 0.69369210E+00 0.17747648E-01 0.00000000E+00 + Reciprocal Space Part + 0.00000000E+00 -0.17868362E+01 -0.35144269E+01 -0.51248277E+01 -0.65626676E+01 + -0.77763629E+01 -0.87192468E+01 -0.93505888E+01 -0.96364809E+01 -0.95505728E+01 + -0.90746384E+01 -0.81989629E+01 -0.69225426E+01 -0.52530936E+01 -0.32068705E+01 + -0.80830207E+00 0.19105496E+01 0.49106895E+01 0.81470351E+01 0.11569385E+02 + 0.15123488E+02 0.18752190E+02 0.22396628E+02 0.25997448E+02 0.29496018E+02 + 0.32835608E+02 0.35962514E+02 0.38827099E+02 0.41384736E+02 0.43596618E+02 + 0.45430445E+02 0.46860950E+02 0.47870266E+02 0.48448142E+02 0.48591976E+02 + 0.48306705E+02 0.47604523E+02 0.46504469E+02 0.45031872E+02 0.43217686E+02 + 0.41097721E+02 0.38711805E+02 0.36102874E+02 0.33316045E+02 0.30397658E+02 + 0.27394336E+02 0.24352070E+02 0.21315355E+02 0.18326389E+02 0.15424354E+02 + 0.12644790E+02 0.10019079E+02 0.75740326E+01 0.53316035E+01 0.33087123E+01 + 0.15171909E+01 -0.36159418E-01 -0.13494048E+01 -0.24252171E+01 -0.32705252E+01 + -0.38960921E+01 -0.43160309E+01 -0.45472742E+01 -0.46090120E+01 -0.45221135E+01 + -0.43085463E+01 -0.39908088E+01 -0.35913863E+01 -0.31322454E+01 -0.26343746E+01 + -0.21173800E+01 -0.15991441E+01 -0.10955499E+01 -0.62027500E+00 -0.18465580E+00 + 0.20237976E+00 0.53431322E+00 0.80697500E+00 0.10184279E+01 0.11688016E+01 + 0.12600861E+01 0.12958921E+01 0.12811875E+01 0.12220191E+01 0.11252269E+01 + 0.99816176E+00 0.84841124E+00 0.68354309E+00 0.51087098E+00 0.33724795E+00 + 0.16889148E+00 0.11242749E-01 -0.13113830E+00 -0.25464171E+00 -0.35664077E+00 + -0.43549155E+00 -0.49050126E+00 -0.52186870E+00 -0.53060095E+00 -0.51841055E+00 + Real Space Part + 0.00000000E+00 0.12161252E+02 0.24283469E+02 0.36327742E+02 0.48255417E+02 + 0.60028220E+02 0.71608383E+02 0.82958767E+02 0.94042991E+02 0.10482555E+03 + 0.11527193E+03 0.12534873E+03 0.13502381E+03 0.14426635E+03 0.15304699E+03 + 0.16133795E+03 0.16911311E+03 0.17634814E+03 0.18302057E+03 0.18910990E+03 + 0.19459770E+03 0.19946767E+03 0.20370573E+03 0.20730009E+03 0.21024135E+03 + 0.21252251E+03 0.21413905E+03 0.21508898E+03 0.21537287E+03 0.21499392E+03 + 0.21395789E+03 0.21227322E+03 0.20995096E+03 0.20700481E+03 0.20345105E+03 + 0.19930856E+03 0.19459875E+03 0.18934552E+03 0.18357519E+03 0.17731641E+03 + 0.17060007E+03 0.16345921E+03 0.15592887E+03 0.14804598E+03 0.13984918E+03 + 0.13137868E+03 0.12267606E+03 0.11378408E+03 0.10474648E+03 0.95607747E+02 + 0.86412883E+02 0.77207157E+02 0.68035844E+02 0.58943963E+02 0.49976000E+02 + 0.41175622E+02 0.32585400E+02 0.24246514E+02 0.16198468E+02 0.84788075E+01 + 0.11228377E+01 -0.58366451E+01 -0.12369614E+02 -0.18449055E+02 -0.24051197E+02 + -0.29155721E+02 -0.33745943E+02 -0.37808973E+02 -0.41335852E+02 -0.44321651E+02 + -0.46765541E+02 -0.48670833E+02 -0.50044982E+02 -0.50899549E+02 -0.51250136E+02 + -0.51116295E+02 -0.50521380E+02 -0.49492378E+02 -0.48059729E+02 -0.46257077E+02 + -0.44121031E+02 -0.41690892E+02 -0.39008342E+02 -0.36117160E+02 -0.33062867E+02 + -0.29892426E+02 -0.26653874E+02 -0.23396010E+02 -0.20168034E+02 -0.17019231E+02 + -0.13998631E+02 -0.11154698E+02 -0.85350264E+01 -0.61860453E+01 -0.41527388E+01 + -0.24784108E+01 -0.12044157E+01 -0.36926989E+00 -0.93979993E-02 0.00000000E+00 + PAW radial sets + 351 0.989218471734280 +(5E20.12) + augmentation charges (non sperical) + -0.118612820244E+00 -0.166184190184E+00 -0.532145144881E-01 -0.101222164724E+00 -0.166184190184E+00 + -0.232848406670E+00 -0.743582353105E-01 -0.141431561143E+00 -0.532145144881E-01 -0.743582353105E-01 + -0.179689550405E-01 -0.343505440708E-01 -0.101222164724E+00 -0.141431561143E+00 -0.343505440708E-01 + -0.655142723317E-01 + uccopancies in atom + 0.200000000235E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.666666668254E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 + grid + 0.353278105438E-04 0.364765828105E-04 0.376627102856E-04 0.388874076671E-04 0.401519291522E-04 + 0.414575697215E-04 0.428056664648E-04 0.441975999512E-04 0.456347956421E-04 0.471187253514E-04 + 0.486509087530E-04 0.502329149365E-04 0.518663640144E-04 0.535529287814E-04 0.552943364272E-04 + 0.570923703053E-04 0.589488717596E-04 0.608657420098E-04 0.628449440985E-04 0.648885049016E-04 + 0.669985172040E-04 0.691771418426E-04 0.714266099194E-04 0.737492250864E-04 0.761473659044E-04 + 0.786234882792E-04 0.811801279764E-04 0.838199032186E-04 0.865455173661E-04 0.893597616862E-04 + 0.922655182109E-04 0.952657626888E-04 0.983635676325E-04 0.101562105465E-03 0.104864651768E-03 + 0.108274588638E-03 0.111795408149E-03 0.115430715926E-03 0.119184234844E-03 0.123059808833E-03 + 0.127061406819E-03 0.131193126789E-03 0.135459199986E-03 0.139863995240E-03 0.144412023447E-03 + 0.149107942186E-03 0.153956560487E-03 0.158962843759E-03 0.164131918874E-03 0.169469079417E-03 + 0.174979791106E-03 0.180669697392E-03 0.186544625235E-03 0.192610591076E-03 0.198873806993E-03 + 0.205340687067E-03 0.212017853948E-03 0.218912145639E-03 0.226030622496E-03 0.233380574462E-03 + 0.240969528530E-03 0.248805256452E-03 0.256895782699E-03 0.265249392676E-03 0.273874641209E-03 + 0.282780361308E-03 0.291975673207E-03 0.301469993709E-03 0.311273045829E-03 0.321394868748E-03 + 0.331845828098E-03 0.342636626573E-03 0.353778314896E-03 0.365282303127E-03 0.377160372357E-03 + 0.389424686766E-03 0.402087806084E-03 0.415162698451E-03 0.428662753701E-03 0.442601797068E-03 + 0.456994103352E-03 0.471854411533E-03 0.487197939863E-03 0.503040401457E-03 0.519398020380E-03 + 0.536287548263E-03 0.553726281459E-03 0.571732078754E-03 0.590323379658E-03 0.609519223288E-03 + 0.629339267864E-03 0.649803810846E-03 0.670933809712E-03 0.692750903429E-03 0.715277434606E-03 + 0.738536472381E-03 0.762551836040E-03 0.787348119413E-03 0.812950716063E-03 0.839385845286E-03 + 0.866680578963E-03 0.894862869287E-03 0.923961577387E-03 0.954006502881E-03 0.985028414399E-03 + 0.101705908109E-02 0.105013130516E-02 0.108427895544E-02 0.111953700213E-02 0.115594155253E-02 + 0.119352988810E-02 0.123234050257E-02 0.127241314140E-02 0.131378884247E-02 0.135650997813E-02 + 0.140062029854E-02 0.144616497653E-02 0.149319065382E-02 0.154174548883E-02 0.159187920594E-02 + 0.164364314647E-02 0.169709032120E-02 0.175227546473E-02 0.180925509145E-02 0.186808755348E-02 + 0.192883310041E-02 0.199155394099E-02 0.205631430683E-02 0.212318051821E-02 0.219222105197E-02 + 0.226350661166E-02 0.233711019991E-02 0.241310719324E-02 0.249157541920E-02 0.257259523611E-02 + 0.265624961535E-02 0.274262422631E-02 0.283180752413E-02 0.292389084032E-02 0.301896847624E-02 + 0.311713779968E-02 0.321849934462E-02 0.332315691413E-02 0.343121768671E-02 0.354279232604E-02 + 0.365799509430E-02 0.377694396919E-02 0.389976076474E-02 0.402657125610E-02 0.415750530828E-02 + 0.429269700920E-02 0.443228480697E-02 0.457641165169E-02 0.472522514185E-02 0.487887767547E-02 + 0.503752660617E-02 0.520133440431E-02 0.537046882339E-02 0.554510307185E-02 0.572541599040E-02 + 0.591159223525E-02 0.610382246712E-02 0.630230354657E-02 0.650723873558E-02 0.671883790569E-02 + 0.693731775293E-02 0.716290201977E-02 0.739582172419E-02 0.763631539635E-02 0.788462932276E-02 + 0.814101779859E-02 0.840574338805E-02 0.867907719326E-02 0.896129913194E-02 0.925269822400E-02 + 0.955357288758E-02 0.986423124464E-02 0.101849914365E-01 0.105161819495E-01 0.108581419519E-01 + 0.112112216404E-01 0.115757825996E-01 0.119521981717E-01 0.123408538391E-01 0.127421476193E-01 + 0.131564904721E-01 0.135843067208E-01 0.140260344867E-01 0.144821261375E-01 0.149530487510E-01 + 0.154392845931E-01 0.159413316118E-01 0.164597039470E-01 0.169949324574E-01 0.175475652638E-01 + 0.181181683104E-01 0.187073259445E-01 0.193156415151E-01 0.199437379906E-01 0.205922585965E-01 + 0.212618674747E-01 0.219532503631E-01 0.226671152982E-01 0.234041933402E-01 0.241652393213E-01 + 0.249510326191E-01 0.257623779547E-01 0.266001062165E-01 0.274650753115E-01 0.283581710436E-01 + 0.292803080210E-01 0.302324305924E-01 0.312155138146E-01 0.322305644506E-01 0.332786220011E-01 + 0.343607597686E-01 0.354780859567E-01 0.366317448050E-01 0.378229177610E-01 0.390528246900E-01 + 0.403227251240E-01 0.416339195521E-01 0.429877507520E-01 0.443856051652E-01 0.458289143166E-01 + 0.473191562810E-01 0.488578571964E-01 0.504465928270E-01 0.520869901769E-01 0.537807291563E-01 + 0.555295443019E-01 0.573352265534E-01 0.591996250870E-01 0.611246492098E-01 0.631122703148E-01 + 0.651645238996E-01 0.672835116512E-01 0.694714035982E-01 0.717304403333E-01 0.740629353074E-01 + 0.764712771991E-01 0.789579323611E-01 0.815254473456E-01 0.841764515121E-01 0.869136597208E-01 + 0.897398751118E-01 0.926579919768E-01 0.956709987225E-01 0.987819809310E-01 0.101994124520E+00 + 0.105310719005E+00 0.108735160869E+00 0.112270957040E+00 0.115921728481E+00 0.119691213902E+00 + 0.123583273585E+00 0.127601893339E+00 0.131751188583E+00 0.136035408556E+00 0.140458940676E+00 + 0.145026315024E+00 0.149742208992E+00 0.154611452068E+00 0.159639030781E+00 0.164830093811E+00 + 0.170189957261E+00 0.175724110099E+00 0.181438219781E+00 0.187338138056E+00 0.193429906954E+00 + 0.199719764979E+00 0.206214153496E+00 0.212919723327E+00 0.219843341560E+00 0.226992098585E+00 + 0.234373315355E+00 0.241994550880E+00 0.249863609972E+00 0.257988551235E+00 0.266377695319E+00 + 0.275039633439E+00 0.283983236179E+00 0.293217662568E+00 0.302752369466E+00 0.312597121246E+00 + 0.322761999795E+00 0.333257414835E+00 0.344094114590E+00 0.355283196787E+00 0.366836120023E+00 + 0.378764715502E+00 0.391081199148E+00 0.403798184116E+00 0.416928693710E+00 0.430486174720E+00 + 0.444484511190E+00 0.458938038641E+00 0.473861558747E+00 0.489270354497E+00 0.505180205845E+00 + 0.521607405869E+00 0.538568777456E+00 0.556081690535E+00 0.574164079857E+00 0.592834463369E+00 + 0.612111961177E+00 0.632016315122E+00 0.652567909002E+00 0.673787789445E+00 0.695697687463E+00 + 0.718320040705E+00 0.741678016440E+00 0.765795535274E+00 0.790697295655E+00 0.816408799161E+00 + 0.842956376619E+00 0.870367215068E+00 0.898669385601E+00 0.927891872115E+00 0.958064600989E+00 + 0.989218471734E+00 0.102138538864E+01 0.105459829343E+01 0.108889119903E+01 0.112429922437E+01 + 0.116085863037E+01 0.119860685704E+01 0.123758256187E+01 0.127782565939E+01 0.131937736205E+01 + 0.136228022242E+01 0.140657817678E+01 0.145231659010E+01 0.149954230253E+01 0.154830367731E+01 + 0.159865065035E+01 0.165063478135E+01 0.170430930661E+01 0.175972919353E+01 0.181695119691E+01 + 0.187603391710E+01 0.193703785995E+01 0.200002549884E+01 0.206506133861E+01 0.213221198164E+01 + 0.220154619607E+01 0.227313498618E+01 0.234705166515E+01 0.242337193012E+01 0.250217393971E+01 + 0.258353839407E+01 + aepotential + 0.249296947974E+05 0.247076561026E+05 0.244443313547E+05 0.241414253640E+05 0.238012309740E+05 + 0.234259813678E+05 0.230181043480E+05 0.225809961616E+05 0.221166800594E+05 0.216286109490E+05 + 0.211196171324E+05 0.205927134571E+05 0.200508445329E+05 0.194969963033E+05 0.189339771311E+05 + 0.183645026186E+05 0.177912890443E+05 0.172167064663E+05 0.166431270260E+05 0.160726862779E+05 + 0.155073402250E+05 0.149488848247E+05 0.143989117768E+05 0.138588393857E+05 0.133298963598E+05 + 0.128131392341E+05 0.123094542557E+05 0.118195679465E+05 0.113440551010E+05 0.108833506728E+05 + 0.104377601662E+05 0.100074714858E+05 0.959256622382E+04 0.919303113611E+04 0.880876923400E+04 + 0.843961046952E+04 0.808532192877E+04 0.774561726178E+04 0.742016531312E+04 0.710859980992E+04 + 0.681052312014E+04 0.652551855157E+04 0.625315022209E+04 0.599297269034E+04 0.574453507071E+04 + 0.550738155297E+04 0.528105943435E+04 0.506512283908E+04 0.485912669119E+04 0.466263692016E+04 + 0.447523241993E+04 0.429649920031E+04 0.412604217009E+04 0.396347085357E+04 0.380841736718E+04 + 0.366052059215E+04 0.351943998366E+04 0.338484550824E+04 0.325642075114E+04 0.313386784458E+04 + 0.301689601724E+04 0.290523717951E+04 0.279862371984E+04 0.269681383135E+04 0.259956791482E+04 + 0.250666289932E+04 0.241788601403E+04 0.233303530109E+04 0.225191811134E+04 0.217435346238E+04 + 0.210016749107E+04 0.202919681943E+04 0.196128648905E+04 0.189628781912E+04 0.183406428064E+04 + 0.177447815378E+04 0.171741030060E+04 0.166273352875E+04 0.161034457319E+04 0.156012716492E+04 + 0.151198483922E+04 0.146582052759E+04 0.142154086395E+04 0.137906097148E+04 0.133829797002E+04 + 0.129917207490E+04 0.126161128619E+04 0.122554324807E+04 0.119090137554E+04 0.115762273768E+04 + 0.112564519634E+04 0.109491260230E+04 0.106536958529E+04 0.103696376209E+04 0.100964626874E+04 + 0.983369386517E+03 0.958088259270E+03 0.933760491469E+03 0.910344918809E+03 0.887802999165E+03 + 0.866097688492E+03 0.845193722659E+03 0.825057486722E+03 0.805656949235E+03 0.786961460988E+03 + 0.768941860254E+03 0.751570280175E+03 0.734820058649E+03 0.718665839953E+03 0.703083242035E+03 + 0.688049142095E+03 0.673541285748E+03 0.659538404365E+03 0.646020181485E+03 0.632967306499E+03 + 0.620361030724E+03 0.608183507242E+03 0.596417880177E+03 0.585047538181E+03 0.574057005309E+03 + 0.563431167138E+03 0.553155596176E+03 0.543216472219E+03 0.533600577089E+03 0.524295096628E+03 + 0.515287864004E+03 0.506567108698E+03 0.498121462758E+03 0.489940202519E+03 0.482012792804E+03 + 0.474329218497E+03 0.466879807157E+03 0.459655277491E+03 0.452646665244E+03 0.445845326919E+03 + 0.439242971301E+03 0.432831556708E+03 0.426603373307E+03 0.420550954576E+03 0.414667100840E+03 + 0.408944864593E+03 0.403377536754E+03 0.397958629585E+03 0.392681872509E+03 0.387541205851E+03 + 0.382530758167E+03 0.377644862756E+03 0.372878015893E+03 0.368224898594E+03 0.363680350460E+03 + 0.359239371823E+03 0.354897097109E+03 0.350648847402E+03 0.346490028292E+03 0.342416224923E+03 + 0.338423107351E+03 0.334506504401E+03 0.330662319969E+03 0.326886614027E+03 0.323175521883E+03 + 0.319525291137E+03 0.315932256738E+03 0.312392876939E+03 0.308903660561E+03 0.305461237806E+03 + 0.302062300261E+03 0.298703633981E+03 0.295382095296E+03 0.292094620152E+03 0.288838215885E+03 + 0.285609957558E+03 0.282406996490E+03 0.279226542503E+03 0.276065876855E+03 0.272922339966E+03 + 0.269793336953E+03 0.266676334707E+03 0.263568857552E+03 0.260468492389E+03 0.257372882929E+03 + 0.254279731763E+03 0.251186799954E+03 0.248091907223E+03 0.244992930370E+03 0.241887805727E+03 + 0.238774528474E+03 0.235651153907E+03 0.232515797559E+03 0.229366637373E+03 0.226201914200E+03 + 0.223019933142E+03 0.219819066345E+03 0.216597753942E+03 0.213354506528E+03 0.210087907601E+03 + 0.206796615859E+03 0.203479368741E+03 0.200134985511E+03 0.196762369494E+03 0.193360514156E+03 + 0.189928504953E+03 0.186465523853E+03 0.182970859195E+03 0.179443901362E+03 0.175884158862E+03 + 0.172291258360E+03 0.168664954571E+03 0.165005135639E+03 0.161311835637E+03 0.157585240450E+03 + 0.153825700617E+03 0.150033742009E+03 0.146210080614E+03 0.142355636015E+03 0.138471547517E+03 + 0.134559194204E+03 0.130620213523E+03 0.126656524279E+03 0.122670351092E+03 0.118664249894E+03 + 0.114641136764E+03 0.110604316344E+03 0.106557510777E+03 0.102504888129E+03 0.984510866673E+02 + 0.944012339330E+02 0.903609560496E+02 0.863363727654E+02 0.823340720461E+02 0.783610582152E+02 + 0.744246635302E+02 0.705324163825E+02 0.666918556889E+02 0.629102857223E+02 0.591944670209E+02 + 0.555502478406E+02 0.519821533052E+02 0.484929672889E+02 0.450833747727E+02 0.417517679667E+02 + 0.384943736779E+02 0.353058990617E+02 0.321809409707E+02 0.291163273793E+02 0.261144332192E+02 + 0.231871490568E+02 0.203596536608E+02 0.176726023843E+02 0.151810750610E+02 0.129490421852E+02 + 0.110393419844E+02 0.950085960920E+01 0.835601618665E+01 0.759220066468E+01 0.716026999428E+01 + 0.698171626746E+01 0.696337605625E+01 0.701521103097E+01 0.706481640894E+01 0.706399982574E+01 + 0.698712687429E+01 0.682461396109E+01 0.657568919727E+01 0.624298320013E+01 0.582958771078E+01 + 0.533805431630E+01 0.477041539462E+01 0.412860168459E+01 0.341481102932E+01 0.263171179070E+01 + 0.178246356837E+01 0.870634857094E+00 -0.999435655628E-01 -0.112531912148E+01 -0.220152950825E+01 + -0.332469240511E+01 -0.449104627091E+01 -0.569696900609E+01 -0.693897492393E+01 -0.821369212013E+01 + -0.951782569431E+01 -0.108481106853E+02 -0.122012544483E+02 -0.135738672328E+02 -0.149623731041E+02 + -0.163629117637E+02 -0.177712183098E+02 -0.191824857852E+02 -0.205912204531E+02 -0.219910948777E+02 + -0.233748286767E+02 -0.247341319073E+02 -0.260597523206E+02 -0.273417023275E+02 -0.285696934068E+02 + -0.297338412853E+02 -0.308256304858E+02 -0.318391158428E+02 -0.327722938273E+02 -0.336286100568E+02 + -0.344184456425E+02 -0.351602597585E+02 -0.358801414497E+02 -0.366068311139E+02 -0.373574865876E+02 + -0.381118852062E+02 -0.387867275622E+02 -0.392441858557E+02 -0.393634905455E+02 -0.391349287148E+02 + -0.386756213346E+02 -0.381417405135E+02 -0.376357899161E+02 -0.371876084550E+02 -0.367857306580E+02 + -0.364089018964E+02 -0.360404071207E+02 -0.356705439437E+02 -0.352947736228E+02 -0.349113814513E+02 + -0.345198082255E+02 -0.341197553652E+02 -0.337108267652E+02 -0.332925072698E+02 -0.328642387355E+02 + -0.324255741088E+02 -0.319762374262E+02 -0.315162189773E+02 -0.310457677673E+02 -0.305653859428E+02 + -0.300757994671E+02 -0.295778859655E+02 -0.290726427811E+02 -0.285611001088E+02 -0.280442533230E+02 + -0.275230192225E+02 -0.269981679715E+02 -0.264702980396E+02 -0.259398216884E+02 -0.254069826533E+02 + -0.248718994035E+02 -0.243346314120E+02 -0.237952586509E+02 -0.232539624826E+02 -0.227110955590E+02 + -0.221672327097E+02 -0.216231877485E+02 -0.210800244667E+02 -0.205390174919E+02 -0.200016158604E+02 + -0.194693867508E+02 + core charge-density + 0.566100408154E-04 0.603274793074E-04 0.642889044283E-04 0.685103166568E-04 0.730087644875E-04 + 0.778024129493E-04 0.829106165872E-04 0.883539971990E-04 0.941545266560E-04 0.100335615085E-03 + 0.106922204822E-03 0.113940870473E-03 0.121419925474E-03 0.129389535603E-03 0.137881839861E-03 + 0.146931079213E-03 0.156573733698E-03 0.166848668447E-03 0.177797289174E-03 0.189463707768E-03 + 0.201894918628E-03 0.215140986428E-03 0.229255246056E-03 0.244294515512E-03 0.260319322588E-03 + 0.277394146221E-03 0.295587673465E-03 0.314973073077E-03 0.335628286780E-03 0.357636339348E-03 + 0.381085668699E-03 0.406070477287E-03 0.432691106152E-03 0.461054433064E-03 0.491274296314E-03 + 0.523471945761E-03 0.557776522887E-03 0.594325571702E-03 0.633265582435E-03 0.674752570119E-03 + 0.718952690251E-03 0.766042893893E-03 0.816211624674E-03 0.869659560374E-03 0.926600401855E-03 + 0.987261712339E-03 0.105188581019E-02 0.112073071853E-02 0.119407117529E-02 0.127219970739E-02 + 0.135542777315E-02 0.144408697705E-02 0.153853036146E-02 0.163913378001E-02 0.174629735768E-02 + 0.186044704296E-02 0.198203625776E-02 0.211154765105E-02 0.224949496259E-02 0.239642500343E-02 + 0.255291976042E-02 0.271959863213E-02 0.289712080418E-02 0.308618777247E-02 0.328754602307E-02 + 0.350198987838E-02 0.373036451926E-02 0.397356919385E-02 0.423256062398E-02 0.450835662100E-02 + 0.480203992329E-02 0.511476226845E-02 0.544774871395E-02 0.580230222061E-02 0.617980851421E-02 + 0.658174124108E-02 0.700966743491E-02 0.746525331166E-02 0.795027041269E-02 0.846660211345E-02 + 0.901625052094E-02 0.960134377894E-02 0.102241438053E-01 0.108870544842E-01 0.115926303386E-01 + 0.123435857075E-01 0.131428044576E-01 0.139933502544E-01 0.148984774251E-01 0.158616424421E-01 + 0.168865160593E-01 0.179769961364E-01 0.191372211820E-01 0.203715846550E-01 0.216847500588E-01 + 0.230816668678E-01 0.245675873256E-01 0.261480841549E-01 0.278290692218E-01 0.296168131969E-01 + 0.315179662576E-01 0.335395798759E-01 0.356891297379E-01 0.379745398409E-01 0.404042078155E-01 + 0.429870315194E-01 0.457324369501E-01 0.486504075246E-01 0.517515147717E-01 0.550469504838E-01 + 0.585485603728E-01 0.622688792735E-01 0.662211679360E-01 0.704194514465E-01 0.748785593126E-01 + 0.796141672432E-01 0.846428406544E-01 0.899820799218E-01 0.956503673943E-01 0.101667216183E+00 + 0.108053220723E+00 0.114830109098E+00 0.122020797119E+00 0.129649444112E+00 0.137741510382E+00 + 0.146323816290E+00 0.155424602864E+00 0.165073593849E+00 0.175302059090E+00 0.186142879083E+00 + 0.197630610560E+00 0.209801552888E+00 0.222693815062E+00 0.236347383047E+00 0.250804187144E+00 + 0.266108169064E+00 0.282305348315E+00 0.299443887476E+00 0.317574155859E+00 0.336748791043E+00 + 0.357022757646E+00 0.378453402702E+00 0.401100506871E+00 0.425026330694E+00 0.450295654993E+00 + 0.476975814429E+00 0.505136723178E+00 0.534850891530E+00 0.566193432183E+00 0.599242054859E+00 + 0.634077047765E+00 0.670781244335E+00 0.709439973560E+00 0.750140992075E+00 0.792974396116E+00 + 0.838032511244E+00 0.885409757763E+00 0.935202489441E+00 0.987508803254E+00 0.104242831757E+01 + 0.110006191624E+01 0.116051145584E+01 0.122387943346E+01 0.129026861193E+01 0.135978160000E+01 + 0.143252038425E+01 0.150858581009E+01 0.158807700896E+01 0.167109076893E+01 0.175772084621E+01 + 0.184805721494E+01 0.194218525332E+01 0.204018486382E+01 0.214212952620E+01 0.224808528199E+01 + 0.235810964998E+01 0.247225047259E+01 0.259054469391E+01 0.271301707089E+01 0.283967882006E+01 + 0.297052620347E+01 0.310553905827E+01 0.324467927606E+01 0.338788923929E+01 0.353509022378E+01 + 0.368618077801E+01 0.384103509149E+01 0.399950136699E+01 0.416140021288E+01 0.432652307442E+01 + 0.449463072490E+01 0.466545184006E+01 0.483868168119E+01 0.501398091525E+01 0.519097460207E+01 + 0.536925138135E+01 0.554836289419E+01 0.572782347558E+01 0.590711015619E+01 0.608566301289E+01 + 0.626288590845E+01 0.643814766086E+01 0.661078368325E+01 0.678009813289E+01 0.694536660815E+01 + 0.710583942709E+01 0.726074551989E+01 0.740929696058E+01 0.755069415923E+01 0.768413172658E+01 + 0.780880501609E+01 0.792391733716E+01 0.802868782233E+01 0.812235991814E+01 0.820421045514E+01 + 0.827355923749E+01 0.832977907498E+01 0.837230616406E+01 0.840065070529E+01 0.841440762640E+01 + 0.841326726196E+01 0.839702582182E+01 0.836559546387E+01 0.831901377096E+01 0.825745241774E+01 + 0.818122480318E+01 0.809079241634E+01 0.798676970036E+01 0.786992718088E+01 0.774119263277E+01 + 0.760165007160E+01 0.745253637713E+01 0.729523538244E+01 0.713126929714E+01 0.696228737445E+01 + 0.679005178084E+01 0.661642068236E+01 0.644332862226E+01 0.627276433103E+01 0.610674617685E+01 + 0.594729553438E+01 0.579640841756E+01 0.565602577058E+01 0.552800288253E+01 0.541407841905E+01 + 0.531584356652E+01 0.523471181475E+01 0.517188988547E+01 0.512835031200E+01 0.510480618875E+01 + 0.510168864942E+01 0.511912769994E+01 0.515693711116E+01 0.521460413879E+01 0.529128484590E+01 + 0.538580571386E+01 0.549667199677E+01 0.562208291152E+01 0.575995334559E+01 0.590794145701E+01 + 0.606348143532E+01 0.622382075557E+01 0.638606135679E+01 0.654720421042E+01 0.670419668250E+01 + 0.685398197262E+01 0.699354974359E+01 0.711998698134E+01 0.723052801287E+01 0.732260261476E+01 + 0.739388115435E+01 0.744231577198E+01 0.746617668668E+01 0.746408283670E+01 0.743502617611E+01 + 0.737838909120E+01 0.729395456103E+01 0.718190882688E+01 0.704283651135E+01 0.687770827554E+01 + 0.668786127413E+01 0.647497281612E+01 0.624102777379E+01 0.598828043165E+01 0.571921157955E+01 + 0.543648173800E+01 0.514288151879E+01 0.484128016393E+01 0.453457335746E+01 0.422563144517E+01 + 0.391724918675E+01 0.361209817668E+01 0.331268302840E+01 0.302130238260E+01 0.274001574527E+01 + 0.247061699977E+01 0.221461533156E+01 0.197322403846E+01 0.174735751206E+01 0.153763599448E+01 + 0.134439801278E+01 0.116771925944E+01 0.100743683521E+01 0.863177139249E+00 0.734385165797E+00 + 0.620352459116E+00 0.520241286779E+00 0.433104991178E+00 0.357908936157E+00 0.293558957004E+00 + 0.238939321053E+00 0.192952592630E+00 0.154550553295E+00 0.122752018839E+00 0.966509407173E-01 + 0.754197350591E-01 0.583105682925E-01 0.446553131657E-01 0.338641471811E-01 0.254227490621E-01 + 0.188882113068E-01 0.138839137385E-01 0.100936590292E-01 0.725537509450E-02 0.515466309716E-02 + 0.361842930266E-02 0.250879268147E-02 0.171741309607E-02 0.116033964584E-02 0.773437417305E-03 + 0.508414784907E-03 0.329443540380E-03 0.210340978410E-03 0.132266603092E-03 0.818759218551E-04 + 0.498690344207E-04 0.298714443437E-04 0.175875916060E-04 0.101729842592E-04 0.577752330293E-05 + 0.321986957660E-05 0.175987680434E-05 0.942778890139E-06 0.494707936977E-06 0.254108048780E-06 + 0.127681574306E-06 0.627159654587E-07 0.300924318689E-07 0.140943050873E-07 0.643877401768E-08 + 0.286674509825E-08 + kinetic energy-density + 0.667225310700E+01 0.673712425060E+01 0.680446712075E+01 0.687435266836E+01 0.694687887984E+01 + 0.702214082218E+01 0.710025487509E+01 0.718131997169E+01 0.726545491156E+01 0.735279351610E+01 + 0.744345621126E+01 0.753759398662E+01 0.763534237524E+01 0.773686628737E+01 0.784232168333E+01 + 0.795188785384E+01 0.806574492238E+01 0.818408265740E+01 0.830710733444E+01 0.843502925423E+01 + 0.856807463323E+01 0.870648022710E+01 0.885049499152E+01 0.900038141274E+01 0.915641556867E+01 + 0.931888763846E+01 0.948810409274E+01 0.966438660997E+01 0.984807420966E+01 0.100395236808E+02 + 0.102391106259E+02 0.104472306217E+02 0.106643002129E+02 0.108907581658E+02 0.111270667128E+02 + 0.113737129173E+02 0.116312100590E+02 0.119000995563E+02 0.121809512045E+02 0.124743676751E+02 + 0.127809824020E+02 0.131014661587E+02 0.134365246352E+02 0.137869037259E+02 0.141533910827E+02 + 0.145368181700E+02 0.149380606607E+02 0.153580481103E+02 0.157977592006E+02 0.162582301660E+02 + 0.167405536651E+02 0.172458849260E+02 0.177754489910E+02 0.183305360512E+02 0.189125147524E+02 + 0.195228293783E+02 0.201630086713E+02 0.208346731063E+02 0.215395302738E+02 0.222793960940E+02 + 0.230561817871E+02 0.238719218157E+02 0.247287599035E+02 0.256289715181E+02 0.265749638623E+02 + 0.275692850611E+02 0.286146340209E+02 0.297138695051E+02 0.308700182642E+02 0.320862867047E+02 + 0.333660717388E+02 0.347129698754E+02 0.361307926843E+02 0.376235764044E+02 0.391956004794E+02 + 0.408513960801E+02 0.425957666062E+02 0.444337942387E+02 0.463708781148E+02 0.484127240612E+02 + 0.505653883328E+02 0.528352819288E+02 0.552292043731E+02 0.577543512402E+02 0.604183612533E+02 + 0.632293138540E+02 0.661957773286E+02 0.693268340532E+02 0.726320939962E+02 0.761217542966E+02 + 0.798066090433E+02 0.836980910427E+02 0.878083249418E+02 0.921501355979E+02 0.967371238079E+02 + 0.101583684198E+03 0.106705064907E+03 0.112117414382E+03 0.117837828166E+03 0.123884409252E+03 + 0.130276320038E+03 0.137033846315E+03 0.144178456681E+03 0.151732871301E+03 0.159721130996E+03 + 0.168168668145E+03 0.177102387622E+03 0.186550741797E+03 0.196543819667E+03 0.207113432275E+03 + 0.218293201433E+03 0.230118672341E+03 0.242627385569E+03 0.255859010707E+03 0.269855440106E+03 + 0.284660908978E+03 0.300322108546E+03 0.316888318424E+03 0.334411529406E+03 0.352946573140E+03 + 0.372551274533E+03 0.393286576958E+03 0.415216695313E+03 0.438409280187E+03 0.462935557123E+03 + 0.488870494758E+03 0.516292978425E+03 0.545285959475E+03 0.575936645981E+03 0.608336673183E+03 + 0.642582272764E+03 0.678774465893E+03 0.717019234895E+03 0.757427713585E+03 0.800116365041E+03 + 0.845207163513E+03 0.892827774214E+03 0.943111730250E+03 0.996198604607E+03 0.105223417127E+04 + 0.111137056935E+04 0.117376644321E+04 0.123958708989E+04 0.130900456745E+04 0.138219781473E+04 + 0.145935272609E+04 0.154066222765E+04 0.162632630841E+04 0.171655203448E+04 0.181155353272E+04 + 0.191155192916E+04 0.201677522893E+04 0.212745822677E+04 0.224384225326E+04 0.236617496487E+04 + 0.249470999554E+04 0.262970664059E+04 0.277142932316E+04 0.292014710882E+04 0.307613311454E+04 + 0.323966371690E+04 0.341101780179E+04 0.359047581918E+04 0.377831874540E+04 0.397482689787E+04 + 0.418027868224E+04 0.439494910623E+04 0.461910823060E+04 0.485301940433E+04 0.509693739042E+04 + 0.535110624785E+04 0.561575714459E+04 0.589110587709E+04 0.617735029231E+04 0.647466747894E+04 + 0.678321077715E+04 0.710310660594E+04 0.743445110603E+04 0.777730657840E+04 0.813169778138E+04 + 0.849760803098E+04 0.887497515215E+04 0.926368732206E+04 0.966357873788E+04 0.100744252544E+05 + 0.104959398994E+05 0.109277683923E+05 0.113694846547E+05 0.118205863594E+05 0.122804905999E+05 + 0.127485296775E+05 0.132239471319E+05 0.137058940235E+05 0.141934255844E+05 0.146854982713E+05 + 0.151809673402E+05 0.156785850245E+05 0.161769993384E+05 0.166747537999E+05 0.171702877851E+05 + 0.176619381795E+05 0.181479417092E+05 0.186264388693E+05 0.190954787135E+05 0.195530252077E+05 + 0.199969649781E+05 0.204251165206E+05 0.208352408440E+05 0.212250539761E+05 0.215922406971E+05 + 0.219344702466E+05 0.222494132725E+05 0.225347605700E+05 0.227882431008E+05 0.230076533887E+05 + 0.231908681093E+05 0.233358716618E+05 0.234407805422E+05 0.235038681649E+05 0.235235900533E+05 + 0.234986087273E+05 0.234278183452E+05 0.233103682573E+05 0.231456854657E+05 0.229334951930E+05 + 0.226738393464E+05 0.223670922687E+05 0.220139733481E+05 0.216155560262E+05 0.211732727643E+05 + 0.206889155309E+05 0.201646315262E+05 0.196029137234E+05 0.190065861750E+05 0.183787838063E+05 + 0.177229268159E+05 0.170426897439E+05 0.163419655306E+05 0.156248249789E+05 0.148954722996E+05 + 0.141581974366E+05 0.134173260145E+05 0.126771691922E+05 0.119419712654E+05 0.112158605109E+05 + 0.105028006708E+05 0.980654494715E+04 0.913059233055E+04 0.847814609089E+04 0.785207437181E+04 + 0.725487344241E+04 0.668863511465E+04 0.615502070274E+04 0.565524418908E+04 0.519006674861E+04 + 0.475980360345E+04 0.436434269355E+04 0.400317323797E+04 0.367542134980E+04 0.337988976738E+04 + 0.311509951930E+04 0.287933230868E+04 0.267067322820E+04 0.248705367813E+04 0.232629416860E+04 + 0.218614663490E+04 0.206433550064E+04 0.195859682514E+04 0.186671473352E+04 0.178655448544E+04 + 0.171609162157E+04 0.165343661643E+04 0.159685503183E+04 0.154478263373E+04 0.149583588863E+04 + 0.144881771439E+04 0.140271881257E+04 0.135671510542E+04 0.131016154370E+04 0.126258277404E+04 + 0.121366142449E+04 0.116322423992E+04 0.111122677010E+04 0.105773711321E+04 0.100291904396E+04 + 0.947015115197E+03 0.890329984746E+03 0.833214293651E+03 0.776049439334E+03 0.719233318915E+03 + 0.663167296841E+03 0.608244410857E+03 0.554838974842E+03 0.503297365412E+03 0.453930342998E+03 + 0.407006607762E+03 0.362747812430E+03 0.321325009274E+03 0.282856892955E+03 0.247409239962E+03 + 0.214996579478E+03 0.185585236387E+03 0.159098170048E+03 0.135421626809E+03 0.114413852193E+03 + 0.959157052909E+02 0.797613940556E+02 0.657850483488E+02 0.538188496239E+02 0.436847852099E+02 + 0.351899899383E+02 0.281331189963E+02 0.223174718914E+02 0.175614959268E+02 0.137029350510E+02 + 0.105987314150E+02 0.812353702200E+01 0.616817828814E+01 0.463832179287E+01 0.345324799301E+01 + 0.254463529365E+01 0.185531917238E+01 0.133803581425E+01 0.954179117826E+00 0.672602600260E+00 + 0.468493246228E+00 0.322336920783E+00 0.218987948819E+00 0.146848889647E+00 0.971612490355E-01 + 0.634035384763E-01 0.407898120808E-01 0.258595430908E-01 0.161483043720E-01 0.992815188083E-02 + 0.600670032098E-02 0.357447468542E-02 0.209108518893E-02 0.120193474515E-02 0.678419162901E-03 + 0.375814762046E-03 0.204197625257E-03 0.108758556747E-03 0.567464770105E-04 0.289864948733E-04 + 0.144858436153E-04 0.707756608346E-05 0.337836787752E-05 0.157431967128E-05 0.715666075556E-06 + 0.317114132527E-06 + mkinetic energy-density pseudized + 0.246124888537E-05 0.262391872705E-05 0.279733980862E-05 0.298222270529E-05 0.317932495590E-05 + 0.338945416684E-05 0.361347132112E-05 0.385229430620E-05 0.410690167493E-05 0.437833665502E-05 + 0.466771142364E-05 0.497621166438E-05 0.530510142550E-05 0.565572829925E-05 0.602952894345E-05 + 0.642803496809E-05 0.685287921091E-05 0.730580242782E-05 0.778866042541E-05 0.830343166499E-05 + 0.885222536910E-05 0.943729016382E-05 0.100610232923E-04 0.107259804372E-04 0.114348861924E-04 + 0.121906452265E-04 0.129963541849E-04 0.138553143773E-04 0.147710453050E-04 0.157472990816E-04 + 0.167880758067E-04 0.178976399559E-04 0.190805378543E-04 0.203416163043E-04 0.216860424450E-04 + 0.231193249240E-04 0.246473364685E-04 0.262763379479E-04 0.280130040275E-04 0.298644505170E-04 + 0.318382635266E-04 0.339425305504E-04 0.361858736043E-04 0.385774845531E-04 0.411271627738E-04 + 0.438453553070E-04 0.467431996630E-04 0.498325694557E-04 0.531261230543E-04 0.566373554487E-04 + 0.603806535444E-04 0.643713551105E-04 0.686258116250E-04 0.731614552728E-04 0.779968703717E-04 + 0.831518695202E-04 0.886475747764E-04 0.945065042035E-04 0.100752664135E-03 0.107411647536E-03 + 0.114510738871E-03 0.122079025894E-03 0.130147518834E-03 0.138749277455E-03 0.147919546515E-03 + 0.157695900175E-03 0.168118395953E-03 0.179229738859E-03 0.191075456367E-03 0.203704084960E-03 + 0.217167368999E-03 0.231520472741E-03 0.246822206364E-03 0.263135266932E-03 0.280526495285E-03 + 0.299067149912E-03 0.318833198917E-03 0.339905631285E-03 0.362370788723E-03 0.386320719425E-03 + 0.411853555224E-03 0.439073913670E-03 0.468093326673E-03 0.499030697487E-03 0.532012787889E-03 + 0.567174737555E-03 0.604660617766E-03 0.644624021702E-03 0.687228693756E-03 0.732649200428E-03 + 0.781071645568E-03 0.832694432884E-03 0.887729078840E-03 0.946401079282E-03 0.100895083333E-02 + 0.107563462835E-02 0.114672568997E-02 0.122251530154E-02 0.130331399757E-02 0.138945283600E-02 + 0.148128475454E-02 0.157918601675E-02 0.168355775354E-02 0.179482760663E-02 0.191345148057E-02 + 0.203991541061E-02 0.217473755390E-02 0.231847031234E-02 0.247170259569E-02 0.263506223425E-02 + 0.280921855092E-02 0.299488510327E-02 0.319282260676E-02 0.340384205113E-02 0.362880802269E-02 + 0.386864224621E-02 0.412432736067E-02 0.439691094468E-02 0.468750980769E-02 0.499731456482E-02 + 0.532759451388E-02 0.567970283464E-02 0.605508213156E-02 0.645527034270E-02 0.688190703890E-02 + 0.733674013923E-02 0.782163306985E-02 0.833857239587E-02 0.888967595726E-02 0.947720154207E-02 + 0.101035561326E-01 0.107713057620E-01 0.114831860220E-01 0.122421132645E-01 0.130511965425E-01 + 0.139137503401E-01 0.148333081420E-01 0.158136368999E-01 0.168587524534E-01 0.179729359683E-01 + 0.191607514608E-01 0.204270644777E-01 0.217770620094E-01 0.232162737168E-01 0.247505945587E-01 + 0.263863089121E-01 0.281301162830E-01 0.299891587134E-01 0.319710499956E-01 0.340839068117E-01 + 0.363363819276E-01 0.387376995728E-01 0.412976931539E-01 0.440268454506E-01 0.469363314614E-01 + 0.500380640699E-01 0.533447427184E-01 0.568699052850E-01 0.606279833752E-01 0.646343612502E-01 + 0.689054386321E-01 0.734586976370E-01 0.783127741083E-01 0.834875336360E-01 0.890041525683E-01 + 0.948852043423E-01 0.101154751478E+00 0.107838443608E+00 0.114963621928E+00 0.122559430498E+00 + 0.130656934825E+00 0.139289248207E+00 0.148491666340E+00 0.158301810719E+00 0.168759781404E+00 + 0.179908319753E+00 0.191792981758E+00 0.204462322680E+00 0.217968093682E+00 0.232365451255E+00 + 0.247713180229E+00 0.264073931251E+00 0.281514473635E+00 0.300105964567E+00 0.319924235688E+00 + 0.341050098153E+00 0.363569667326E+00 0.387574708325E+00 0.413163003732E+00 0.440438744815E+00 + 0.469512947739E+00 0.500503896272E+00 0.533537612614E+00 0.568748358052E+00 0.606279165231E+00 + 0.646282403941E+00 0.688920382391E+00 0.734365986076E+00 0.782803356419E+00 0.834428611485E+00 + 0.889450611177E+00 0.948091769412E+00 0.101058891592E+01 0.107719421035E+01 0.114817611159E+01 + 0.122382040517E+01 0.130443129174E+01 0.139033253996E+01 0.148186870671E+01 0.157940642816E+01 + 0.168333578488E+01 0.179407174448E+01 0.191205568510E+01 0.203775700321E+01 0.217167480907E+01 + 0.231433971309E+01 0.246631570642E+01 0.262820213858E+01 0.280063579506E+01 0.298429307738E+01 + 0.317989228767E+01 0.338819601939E+01 0.361001365538E+01 0.384620397342E+01 0.409767785897E+01 + 0.436540112340E+01 0.465039742506E+01 0.495375128900E+01 0.527661121944E+01 0.562019289718E+01 + 0.598578245173E+01 0.637473979546E+01 0.678850200382E+01 0.722858672211E+01 0.769659557535E+01 + 0.819421755303E+01 0.872323233508E+01 0.928551351943E+01 0.988303170455E+01 0.105178573724E+02 + 0.111921635088E+02 0.119082278868E+02 0.126684349296E+02 0.134752770548E+02 0.143313553888E+02 + 0.152393797229E+02 0.162021675676E+02 0.172226421397E+02 0.183038290954E+02 0.194488518008E+02 + 0.206609249026E+02 0.219433459362E+02 0.232994846736E+02 0.247327698867E+02 0.262466731579E+02 + 0.278446893409E+02 0.295303132271E+02 0.313070119380E+02 0.331781925189E+02 0.351471641660E+02 + 0.372170944806E+02 0.393909591027E+02 0.416714840392E+02 0.440610799768E+02 0.465617678440E+02 + 0.491750948813E+02 0.519020404840E+02 0.547429111112E+02 0.576972236099E+02 0.607635763904E+02 + 0.639395080244E+02 0.672213430148E+02 0.706040247369E+02 0.740809358673E+02 0.776437070298E+02 + 0.812820149008E+02 0.849833716541E+02 0.887329083984E+02 0.925131561972E+02 0.963038293663E+02 + 0.100081617042E+03 0.103819990523E+03 0.107489035592E+03 0.111055320957E+03 0.114481816082E+03 + 0.117727873934E+03 0.120749296619E+03 0.123498504282E+03 0.125924830007E+03 0.127974965523E+03 + 0.129593584125E+03 0.130724168028E+03 0.131310066960E+03 0.131295812806E+03 0.130628710801E+03 + 0.129260720552E+03 0.127150629186E+03 0.124266503311E+03 0.120588385239E+03 0.116111171158E+03 + 0.110847573781E+03 0.104831028760E+03 0.981183527514E+02 0.907919018702E+02 0.829609139133E+02 + 0.747616492584E+02 0.663558786143E+02 0.579272084376E+02 0.496746974883E+02 0.418032150738E+02 + 0.345100415462E+02 0.279673372239E+02 0.223003334013E+02 0.175614569257E+02 0.137029350510E+02 + 0.105987314150E+02 0.812353702200E+01 0.616817828814E+01 0.463832179287E+01 0.345324799301E+01 + 0.254463529365E+01 0.185531917238E+01 0.133803581425E+01 0.954179117826E+00 0.672602600260E+00 + 0.468493246228E+00 0.322336920783E+00 0.218987948819E+00 0.146848889647E+00 0.971612490355E-01 + 0.634035384763E-01 0.407898120808E-01 0.258595430908E-01 0.161483043720E-01 0.992815188083E-02 + 0.600670032098E-02 0.357447468542E-02 0.209108518893E-02 0.120193474515E-02 0.678419162901E-03 + 0.375814762046E-03 0.204197625257E-03 0.108758556747E-03 0.567464770105E-04 0.289864948733E-04 + 0.144858436153E-04 0.707756608346E-05 0.337836787752E-05 0.157431967128E-05 0.715666075556E-06 + 0.317114132527E-06 + local pseudopotential core + -0.170419537102E+03 -0.170420949717E+03 -0.170422317842E+03 -0.170423642879E+03 -0.170424926184E+03 + -0.170426169071E+03 -0.170427372814E+03 -0.170428538644E+03 -0.170429667756E+03 -0.170430761305E+03 + -0.170431820413E+03 -0.170432846163E+03 -0.170433839605E+03 -0.170434801757E+03 -0.170435733605E+03 + -0.170436636101E+03 -0.170437510171E+03 -0.170438356709E+03 -0.170439176583E+03 -0.170439970631E+03 + -0.170440739667E+03 -0.170441484477E+03 -0.170442205825E+03 -0.170442904450E+03 -0.170443581066E+03 + -0.170444236365E+03 -0.170444871020E+03 -0.170445485679E+03 -0.170446080973E+03 -0.170446657509E+03 + -0.170447215878E+03 -0.170447756653E+03 -0.170448280385E+03 -0.170448787612E+03 -0.170449278852E+03 + -0.170449754608E+03 -0.170450215366E+03 -0.170450661599E+03 -0.170451093762E+03 -0.170451512298E+03 + -0.170451917634E+03 -0.170452310186E+03 -0.170452690353E+03 -0.170453058526E+03 -0.170453415081E+03 + -0.170453760381E+03 -0.170454094779E+03 -0.170454418618E+03 -0.170454732227E+03 -0.170455035927E+03 + -0.170455330028E+03 -0.170455614830E+03 -0.170455890623E+03 -0.170456157689E+03 -0.170456416298E+03 + -0.170456666716E+03 -0.170456909196E+03 -0.170457143986E+03 -0.170457371323E+03 -0.170457591439E+03 + -0.170457804557E+03 -0.170458010893E+03 -0.170458210657E+03 -0.170458404049E+03 -0.170458591266E+03 + -0.170458772496E+03 -0.170458947923E+03 -0.170459117722E+03 -0.170459282063E+03 -0.170459441112E+03 + -0.170459595027E+03 -0.170459743963E+03 -0.170459888066E+03 -0.170460027479E+03 -0.170460162341E+03 + -0.170460292785E+03 -0.170460418937E+03 -0.170460540921E+03 -0.170460658856E+03 -0.170460772854E+03 + -0.170460883026E+03 -0.170460989477E+03 -0.170461092306E+03 -0.170461191611E+03 -0.170461287482E+03 + -0.170461380009E+03 -0.170461469275E+03 -0.170461555360E+03 -0.170461638339E+03 -0.170461718285E+03 + -0.170461795264E+03 -0.170461869342E+03 -0.170461940576E+03 -0.170462009025E+03 -0.170462074739E+03 + -0.170462137766E+03 -0.170462198149E+03 -0.170462255930E+03 -0.170462311143E+03 -0.170462363820E+03 + -0.170462413988E+03 -0.170462461669E+03 -0.170462506883E+03 -0.170462549643E+03 -0.170462589958E+03 + -0.170462627833E+03 -0.170462663267E+03 -0.170462696254E+03 -0.170462726785E+03 -0.170462754841E+03 + -0.170462780402E+03 -0.170462803439E+03 -0.170462823919E+03 -0.170462841800E+03 -0.170462857035E+03 + -0.170462869571E+03 -0.170462879345E+03 -0.170462886288E+03 -0.170462890322E+03 -0.170462891361E+03 + -0.170462889311E+03 -0.170462884065E+03 -0.170462875510E+03 -0.170462863519E+03 -0.170462847957E+03 + -0.170462828675E+03 -0.170462805511E+03 -0.170462778292E+03 -0.170462746828E+03 -0.170462710916E+03 + -0.170462670337E+03 -0.170462624855E+03 -0.170462574215E+03 -0.170462518144E+03 -0.170462456350E+03 + -0.170462388516E+03 -0.170462314306E+03 -0.170462233358E+03 -0.170462145285E+03 -0.170462049670E+03 + -0.170461946071E+03 -0.170461834011E+03 -0.170461712983E+03 -0.170461582443E+03 -0.170461441809E+03 + -0.170461290461E+03 -0.170461127736E+03 -0.170460952924E+03 -0.170460765269E+03 -0.170460563963E+03 + -0.170460348143E+03 -0.170460116887E+03 -0.170459869212E+03 -0.170459604070E+03 -0.170459320339E+03 + -0.170459016825E+03 -0.170458692253E+03 -0.170458345262E+03 -0.170457974402E+03 -0.170457578124E+03 + -0.170457154777E+03 -0.170456702599E+03 -0.170456219712E+03 -0.170455704112E+03 -0.170455153662E+03 + -0.170454566083E+03 -0.170453938945E+03 -0.170453269655E+03 -0.170452555451E+03 -0.170451793386E+03 + -0.170450980315E+03 -0.170450112890E+03 -0.170449187536E+03 -0.170448200444E+03 -0.170447147552E+03 + -0.170446024529E+03 -0.170444826756E+03 -0.170443549310E+03 -0.170442186941E+03 -0.170440734052E+03 + -0.170439184675E+03 -0.170437532448E+03 -0.170435770588E+03 -0.170433891862E+03 -0.170431888560E+03 + -0.170429752461E+03 -0.170427474801E+03 -0.170425046235E+03 -0.170422456803E+03 -0.170419695882E+03 + -0.170416752151E+03 -0.170413613538E+03 -0.170410267173E+03 -0.170406699335E+03 -0.170402895397E+03 + -0.170398839763E+03 -0.170394515809E+03 -0.170389905809E+03 -0.170384990867E+03 -0.170379750838E+03 + -0.170374164243E+03 -0.170368208187E+03 -0.170361858259E+03 -0.170355088435E+03 -0.170347870972E+03 + -0.170340176292E+03 -0.170331972863E+03 -0.170323227069E+03 -0.170313903070E+03 -0.170303962662E+03 + -0.170293365112E+03 -0.170282066997E+03 -0.170270022024E+03 -0.170257180840E+03 -0.170243490832E+03 + -0.170228895910E+03 -0.170213336276E+03 -0.170196748182E+03 -0.170179063668E+03 -0.170160210283E+03 + -0.170140110788E+03 -0.170118682843E+03 -0.170095838665E+03 -0.170071484675E+03 -0.170045521109E+03 + -0.170017841614E+03 -0.169988332811E+03 -0.169956873833E+03 -0.169923335828E+03 -0.169887581435E+03 + -0.169849464223E+03 -0.169808828091E+03 -0.169765506630E+03 -0.169719322446E+03 -0.169670086435E+03 + -0.169617597009E+03 -0.169561639280E+03 -0.169501984178E+03 -0.169438387525E+03 -0.169370589035E+03 + -0.169298311258E+03 -0.169221258457E+03 -0.169139115401E+03 -0.169051546092E+03 -0.168958192406E+03 + -0.168858672641E+03 -0.168752579981E+03 -0.168639480855E+03 -0.168518913198E+03 -0.168390384594E+03 + -0.168253370309E+03 -0.168107311204E+03 -0.167951611505E+03 -0.167785636454E+03 -0.167608709804E+03 + -0.167420111171E+03 -0.167219073226E+03 -0.167004778724E+03 -0.166776357364E+03 -0.166532882470E+03 + -0.166273367495E+03 -0.165996762340E+03 -0.165701949473E+03 -0.165387739872E+03 -0.165052868771E+03 + -0.164695991214E+03 -0.164315677437E+03 -0.163910408071E+03 -0.163478569188E+03 -0.163018447220E+03 + -0.162528223759E+03 -0.162005970291E+03 -0.161449642903E+03 -0.160857077032E+03 -0.160225982313E+03 + -0.159553937637E+03 -0.158838386520E+03 -0.158076632925E+03 -0.157265837697E+03 -0.156403015813E+03 + -0.155485034673E+03 -0.154508613712E+03 -0.153470325644E+03 -0.152366599705E+03 -0.151193727316E+03 + -0.149947870610E+03 -0.148625074366E+03 -0.147221281861E+03 -0.145732355265E+03 -0.144154101132E+03 + -0.142482301607E+03 -0.140712751934E+03 -0.138841304820E+03 -0.136863922328E+03 -0.134776736105E+03 + -0.132576117318E+03 -0.130258758637E+03 -0.127821772487E+03 -0.125262812538E+03 -0.122580229059E+03 + -0.119773271760E+03 -0.116842352862E+03 -0.113789370936E+03 -0.110618060917E+03 -0.107334264143E+03 + -0.103945902820E+03 -0.100462343388E+03 -0.968929062687E+02 -0.932448542294E+02 -0.895225733479E+02 + -0.857313037065E+02 -0.818880617199E+02 -0.780358333759E+02 -0.742473243088E+02 -0.706440350099E+02 + -0.673676290197E+02 -0.644619319781E+02 -0.619683360442E+02 -0.599284345816E+02 -0.583796623680E+02 + -0.573483530309E+02 -0.564049902626E+02 -0.546210802335E+02 -0.528996689676E+02 -0.512328440922E+02 + -0.496187824367E+02 -0.480557353139E+02 -0.465420447751E+02 -0.450761138085E+02 -0.436564113209E+02 + -0.422814579106E+02 -0.409498296230E+02 -0.396601648757E+02 -0.384111132984E+02 -0.372014105719E+02 + -0.360298090009E+02 -0.348951073700E+02 -0.337961428427E+02 -0.327317889712E+02 -0.317009553098E+02 + -0.307025861793E+02 -0.297356589850E+02 -0.287991834979E+02 -0.278922006685E+02 -0.270137815368E+02 + -0.261630366058E+02 -0.253390651934E+02 -0.245410526913E+02 -0.237681721638E+02 -0.230196321567E+02 + -0.222946661137E+02 + pspotential valence only + -0.284683254939E+02 -0.284697381271E+02 -0.284711062722E+02 -0.284724313301E+02 -0.284737146577E+02 + -0.284749575687E+02 -0.284761613369E+02 -0.284773271946E+02 -0.284784563356E+02 -0.284795499162E+02 + -0.284806090569E+02 -0.284816348417E+02 -0.284826283219E+02 -0.284835905140E+02 -0.284845224041E+02 + -0.284854249463E+02 -0.284862990646E+02 -0.284871456545E+02 -0.284879655834E+02 -0.284887596902E+02 + -0.284895287887E+02 -0.284902736661E+02 -0.284909950857E+02 -0.284916937861E+02 -0.284923704830E+02 + -0.284930258689E+02 -0.284936606159E+02 -0.284942753734E+02 -0.284948707712E+02 -0.284954474190E+02 + -0.284960059074E+02 -0.284965468085E+02 -0.284970706761E+02 -0.284975780470E+02 -0.284980694407E+02 + -0.284985453605E+02 -0.284990062936E+02 -0.284994527124E+02 -0.284998850740E+02 -0.285003038213E+02 + -0.285007093833E+02 -0.285011021753E+02 -0.285014825995E+02 -0.285018510457E+02 -0.285022078914E+02 + -0.285025535021E+02 -0.285028882318E+02 -0.285032124235E+02 -0.285035264093E+02 -0.285038305108E+02 + -0.285041250397E+02 -0.285044102975E+02 -0.285046865768E+02 -0.285049541606E+02 -0.285052133230E+02 + -0.285054643298E+02 -0.285057074382E+02 -0.285059428973E+02 -0.285061709484E+02 -0.285063918256E+02 + -0.285066057551E+02 -0.285068129563E+02 -0.285070136418E+02 -0.285072080174E+02 -0.285073962824E+02 + -0.285075786302E+02 -0.285077552478E+02 -0.285079263164E+02 -0.285080920118E+02 -0.285082525042E+02 + -0.285084079583E+02 -0.285085585338E+02 -0.285087043857E+02 -0.285088456639E+02 -0.285089825138E+02 + -0.285091150761E+02 -0.285092434873E+02 -0.285093678798E+02 -0.285094883820E+02 -0.285096051179E+02 + -0.285097182082E+02 -0.285098277696E+02 -0.285099339157E+02 -0.285100367561E+02 -0.285101363974E+02 + -0.285102329431E+02 -0.285103264934E+02 -0.285104171457E+02 -0.285105049943E+02 -0.285105901311E+02 + -0.285106726449E+02 -0.285107526223E+02 -0.285108301473E+02 -0.285109053014E+02 -0.285109781641E+02 + -0.285110488125E+02 -0.285111173215E+02 -0.285111837644E+02 -0.285112482121E+02 -0.285113107339E+02 + -0.285113713974E+02 -0.285114302684E+02 -0.285114874111E+02 -0.285115428883E+02 -0.285115967613E+02 + -0.285116490901E+02 -0.285116999333E+02 -0.285117493486E+02 -0.285117973923E+02 -0.285118441197E+02 + -0.285118895855E+02 -0.285119338432E+02 -0.285119769456E+02 -0.285120189449E+02 -0.285120598926E+02 + -0.285120998398E+02 -0.285121388371E+02 -0.285121769347E+02 -0.285122141827E+02 -0.285122506311E+02 + -0.285122863296E+02 -0.285123213283E+02 -0.285123556771E+02 -0.285123894265E+02 -0.285124226271E+02 + -0.285124553304E+02 -0.285124875881E+02 -0.285125194530E+02 -0.285125509785E+02 -0.285125822193E+02 + -0.285126132311E+02 -0.285126440711E+02 -0.285126747978E+02 -0.285127054715E+02 -0.285127361543E+02 + -0.285127669105E+02 -0.285127978063E+02 -0.285128289107E+02 -0.285128602951E+02 -0.285128920341E+02 + -0.285129242051E+02 -0.285129568892E+02 -0.285129901712E+02 -0.285130241396E+02 -0.285130588877E+02 + -0.285130945129E+02 -0.285131311181E+02 -0.285131688112E+02 -0.285132077060E+02 -0.285132479227E+02 + -0.285132895879E+02 -0.285133328354E+02 -0.285133778067E+02 -0.285134246515E+02 -0.285134735280E+02 + -0.285135246042E+02 -0.285135780579E+02 -0.285136340776E+02 -0.285136928634E+02 -0.285137546275E+02 + -0.285138195953E+02 -0.285138880062E+02 -0.285139601145E+02 -0.285140361905E+02 -0.285141165216E+02 + -0.285142014133E+02 -0.285142911905E+02 -0.285143861989E+02 -0.285144868063E+02 -0.285145934040E+02 + -0.285147064088E+02 -0.285148262640E+02 -0.285149534418E+02 -0.285150884449E+02 -0.285152318086E+02 + -0.285153841030E+02 -0.285155459353E+02 -0.285157179524E+02 -0.285159008433E+02 -0.285160953418E+02 + -0.285163022301E+02 -0.285165223414E+02 -0.285167565633E+02 -0.285170058417E+02 -0.285172711848E+02 + -0.285175536665E+02 -0.285178544315E+02 -0.285181746997E+02 -0.285185157709E+02 -0.285188790308E+02 + -0.285192659558E+02 -0.285196781195E+02 -0.285201171993E+02 -0.285205849827E+02 -0.285210833750E+02 + -0.285216144068E+02 -0.285221802425E+02 -0.285227831889E+02 -0.285234257049E+02 -0.285241104112E+02 + -0.285248401009E+02 -0.285256177512E+02 -0.285264465355E+02 -0.285273298358E+02 -0.285282712570E+02 + -0.285292746413E+02 -0.285303440839E+02 -0.285314839493E+02 -0.285326988895E+02 -0.285339938624E+02 + -0.285353741521E+02 -0.285368453903E+02 -0.285384135789E+02 -0.285400851146E+02 -0.285418668143E+02 + -0.285437659428E+02 -0.285457902421E+02 -0.285479479626E+02 -0.285502478960E+02 -0.285526994109E+02 + -0.285553124903E+02 -0.285580977715E+02 -0.285610665889E+02 -0.285642310189E+02 -0.285676039282E+02 + -0.285711990254E+02 -0.285750309147E+02 -0.285791151548E+02 -0.285834683196E+02 -0.285881080644E+02 + -0.285930531950E+02 -0.285983237421E+02 -0.286039410397E+02 -0.286099278085E+02 -0.286163082449E+02 + -0.286231081153E+02 -0.286303548557E+02 -0.286380776784E+02 -0.286463076848E+02 -0.286550779846E+02 + -0.286644238234E+02 -0.286743827172E+02 -0.286849945954E+02 -0.286963019524E+02 -0.287083500084E+02 + -0.287211868802E+02 -0.287348637617E+02 -0.287494351160E+02 -0.287649588782E+02 -0.287814966715E+02 + -0.287991140354E+02 -0.288178806686E+02 -0.288378706855E+02 -0.288591628897E+02 -0.288818410637E+02 + -0.289059942762E+02 -0.289317172092E+02 -0.289591105063E+02 -0.289882811421E+02 -0.290193428172E+02 + -0.290524163789E+02 -0.290876302704E+02 -0.291251210119E+02 -0.291650337155E+02 -0.292075226382E+02 + -0.292527517763E+02 -0.293008955057E+02 -0.293521392725E+02 -0.294066803402E+02 -0.294647285981E+02 + -0.295265074381E+02 -0.295922547054E+02 -0.296622237316E+02 -0.297366844547E+02 -0.298159246331E+02 + -0.299002511574E+02 -0.299899914619E+02 -0.300854950331E+02 -0.301871350062E+02 -0.302953098315E+02 + -0.304104449766E+02 -0.305329946137E+02 -0.306634432095E+02 -0.308023068980E+02 -0.309501344631E+02 + -0.311075076831E+02 -0.312750406914E+02 -0.314533778800E+02 -0.316431897005E+02 -0.318451655059E+02 + -0.320600023150E+02 -0.322883880770E+02 -0.325309776931E+02 -0.327883597634E+02 -0.330610118773E+02 + -0.333492424278E+02 -0.336531176630E+02 -0.339723743103E+02 -0.343063208921E+02 -0.346537346687E+02 + -0.350127648590E+02 -0.353808530483E+02 -0.357546715064E+02 -0.361300480027E+02 -0.365017784125E+02 + -0.368631247339E+02 -0.372047035859E+02 -0.375125522453E+02 -0.377657441997E+02 -0.379353184151E+02 + -0.379879389853E+02 -0.378969925173E+02 -0.376572676136E+02 -0.372895576797E+02 -0.368609888139E+02 + -0.364580391316E+02 -0.360705398812E+02 -0.356893344048E+02 -0.353112759769E+02 -0.349371692593E+02 + -0.345669009289E+02 -0.341257389052E+02 -0.337108267652E+02 -0.332925072698E+02 -0.328642387355E+02 + -0.324255741088E+02 -0.319762374261E+02 -0.315162189773E+02 -0.310457677673E+02 -0.305653859428E+02 + -0.300757994671E+02 -0.295778859655E+02 -0.290726427811E+02 -0.285611001088E+02 -0.280442533230E+02 + -0.275230192225E+02 -0.269981679715E+02 -0.264702980396E+02 -0.259398216884E+02 -0.254069826533E+02 + -0.248718994035E+02 -0.243346314120E+02 -0.237952586509E+02 -0.232539624826E+02 -0.227110955590E+02 + -0.221672327097E+02 -0.216231877485E+02 -0.210800244667E+02 -0.205390174919E+02 -0.200016158604E+02 + -0.194693867508E+02 + core charge-density (pseudized) + 0.158850899689E-07 0.169349736624E-07 0.180542466866E-07 0.192474951488E-07 0.205196082630E-07 + 0.218757983829E-07 0.233216223594E-07 0.248630043089E-07 0.265062598867E-07 0.282581221651E-07 + 0.301257692211E-07 0.321168535480E-07 0.342395334107E-07 0.365025062734E-07 0.389150444365E-07 + 0.414870330287E-07 0.442290105108E-07 0.471522118554E-07 0.502686145814E-07 0.535909878306E-07 + 0.571329446878E-07 0.609089979589E-07 0.649346196361E-07 0.692263042922E-07 0.738016366658E-07 + 0.786793637127E-07 0.838794714198E-07 0.894232666954E-07 0.953334646720E-07 0.101634281779E-06 + 0.108351534969E-06 0.115512747495E-06 0.123147261690E-06 0.131286359191E-06 0.139963389111E-06 + 0.149213904686E-06 0.159075808951E-06 0.169589510039E-06 0.180798086755E-06 0.192747465083E-06 + 0.205486606363E-06 0.219067707906E-06 0.233546416867E-06 0.248982058249E-06 0.265437877988E-06 + 0.282981302089E-06 0.301684212902E-06 0.321623243648E-06 0.342880092415E-06 0.365541856912E-06 + 0.389701391334E-06 0.415457686827E-06 0.442916277090E-06 0.472189670789E-06 0.503397812546E-06 + 0.536668574398E-06 0.572138279738E-06 0.609952261885E-06 0.650265459564E-06 0.693243051754E-06 + 0.739061134484E-06 0.787907442368E-06 0.839982117817E-06 0.895498531103E-06 0.954684154611E-06 + 0.101778149488E-05 0.108504908622E-05 0.115676255007E-05 0.123321572426E-05 0.131472186699E-05 + 0.140161494038E-05 0.149425097881E-05 0.159300954771E-05 0.169829529876E-05 0.181053962793E-05 + 0.193020244302E-05 0.205777404804E-05 0.219377715217E-05 0.233876901146E-05 0.249334371211E-05 + 0.265813460454E-05 0.283381689853E-05 0.302111042968E-05 0.322078260881E-05 0.343365156625E-05 + 0.366058950397E-05 0.390252626918E-05 0.416045316422E-05 0.443542700810E-05 0.472857446660E-05 + 0.504109666844E-05 0.537427412660E-05 0.572947198482E-05 0.610814561085E-05 0.651184655941E-05 + 0.694222892908E-05 0.740105613948E-05 0.789020815618E-05 0.841168919314E-05 0.896763592422E-05 + 0.956032623723E-05 0.101921885666E-04 0.108658118429E-04 0.115839560993E-04 0.123495637799E-04 + 0.131657717945E-04 0.140359243703E-04 0.149635867530E-04 0.159525598129E-04 0.170068956168E-04 + 0.181309140281E-04 0.193292204042E-04 0.206067244636E-04 0.219686603991E-04 0.234206083207E-04 + 0.249685171141E-04 0.266187288110E-04 0.283780045687E-04 0.302535523666E-04 0.322530565318E-04 + 0.343847092167E-04 0.366572439552E-04 0.390799714357E-04 0.416628176384E-04 0.444163644905E-04 + 0.473518932085E-04 0.504814305022E-04 0.538177978316E-04 0.573746639168E-04 0.611666007161E-04 + 0.652091431015E-04 0.695188524752E-04 0.741133845867E-04 0.790115618292E-04 0.842334503093E-04 + 0.898004420053E-04 0.957353423503E-04 0.102062463597E-03 0.108807724347E-03 0.115998755648E-03 + 0.123665014094E-03 0.131837902394E-03 0.140550897889E-03 0.149839689558E-03 0.159742324059E-03 + 0.170299361400E-03 0.181554040889E-03 0.193552458017E-03 0.206343753015E-03 0.219980311839E-03 + 0.234517980402E-03 0.250016292931E-03 0.266538715372E-03 0.284152904832E-03 0.302930986106E-03 + 0.322949846427E-03 0.344291449616E-03 0.367043170908E-03 0.391298153825E-03 0.417155690514E-03 + 0.444721627115E-03 0.474108795766E-03 0.505437475018E-03 0.538835880487E-03 0.574440687740E-03 + 0.612397589507E-03 0.652861889451E-03 0.695999134887E-03 0.741985790982E-03 0.791009959124E-03 + 0.843272142330E-03 0.898986060746E-03 0.958379520474E-03 0.102169533918E-02 0.108919233216E-02 + 0.116114636271E-02 0.123785146100E-02 0.131962101582E-02 0.140678904387E-02 0.149971154154E-02 + 0.159876792447E-02 0.170436256045E-02 0.181692640162E-02 0.193691872220E-02 0.206482896848E-02 + 0.220117872808E-02 0.234652382591E-02 0.250145655494E-02 0.266660804989E-02 0.284265081290E-02 + 0.303030140045E-02 0.323032328145E-02 0.344352987696E-02 0.367078779245E-02 0.391302025435E-02 + 0.417121076298E-02 0.444640697483E-02 0.473972482752E-02 0.505235292185E-02 0.538555717557E-02 + 0.574068576454E-02 0.611917436752E-02 0.652255173154E-02 0.695244557544E-02 0.741058885008E-02 + 0.789882637401E-02 0.841912186447E-02 0.897356538393E-02 0.956438122282E-02 0.101939362401E-01 + 0.108647486828E-01 0.115794975075E-01 0.123410322246E-01 0.131523832881E-01 0.140167730542E-01 + 0.149376273269E-01 0.159185875152E-01 0.169635234187E-01 0.180765466621E-01 0.192620247931E-01 + 0.205245960596E-01 0.218691848759E-01 0.233010179867E-01 0.248256413302E-01 0.264489375990E-01 + 0.281771444893E-01 0.300168736216E-01 0.319751301066E-01 0.340593327208E-01 0.362773346404E-01 + 0.386374446716E-01 0.411484488953E-01 0.438196326246E-01 0.466608025533E-01 0.496823089450E-01 + 0.528950676826E-01 0.563105819652E-01 0.599409633995E-01 0.637989521880E-01 0.678979360665E-01 + 0.722519675861E-01 0.768757792715E-01 0.817847961130E-01 0.869951447703E-01 0.925236587738E-01 + 0.983878789095E-01 0.104606047856E+00 0.111197098026E+00 0.118180631410E+00 0.125576890089E+00 + 0.133406715896E+00 0.141691497534E+00 0.150453103263E+00 0.159713797041E+00 0.169496135792E+00 + 0.179822845227E+00 0.190716671374E+00 0.202200204726E+00 0.214295673644E+00 0.227024703349E+00 + 0.240408036607E+00 0.254465211927E+00 0.269214194858E+00 0.284670957798E+00 0.300849003557E+00 + 0.317758827869E+00 0.335407316081E+00 0.353797069410E+00 0.372925656495E+00 0.392784786538E+00 + 0.413359401140E+00 0.434626683071E+00 0.456554981802E+00 0.479102657604E+00 0.502216848651E+00 + 0.525832168810E+00 0.549869347839E+00 0.574233830650E+00 0.598814358233E+00 0.623481559867E+00 + 0.648086594575E+00 0.672459889336E+00 0.696410032536E+00 0.719722893489E+00 0.742161052417E+00 + 0.763463640029E+00 0.783346701288E+00 0.801504213699E+00 0.817609905660E+00 0.831320034071E+00 + 0.842277290994E+00 0.850116014825E+00 0.854468879722E+00 0.854975224885E+00 0.851291158898E+00 + 0.843101529429E+00 0.830133779791E+00 0.812173615663E+00 0.789082271343E+00 0.760814989247E+00 + 0.727440103218E+00 0.689157841522E+00 0.646317637620E+00 0.599432358703E+00 0.549187442962E+00 + 0.496442495144E+00 0.442222457189E+00 0.387695093883E+00 0.334131279817E+00 0.282844534494E+00 + 0.235106544671E+00 0.192036181160E+00 0.154460929685E+00 0.122751894914E+00 0.966509407173E-01 + 0.754197350591E-01 0.583105682925E-01 0.446553131657E-01 0.338641471811E-01 0.254227490621E-01 + 0.188882113068E-01 0.138839137385E-01 0.100936590292E-01 0.725537509450E-02 0.515466309716E-02 + 0.361842930266E-02 0.250879268147E-02 0.171741309607E-02 0.116033964584E-02 0.773437417305E-03 + 0.508414784907E-03 0.329443540380E-03 0.210340978410E-03 0.132266603092E-03 0.818759218551E-04 + 0.498690344207E-04 0.298714443437E-04 0.175875916060E-04 0.101729842592E-04 0.577752330293E-05 + 0.321986957660E-05 0.175987680434E-05 0.942778890139E-06 0.494707936977E-06 0.254108048780E-06 + 0.127681574306E-06 0.627159654587E-07 0.300924318689E-07 0.140943050873E-07 0.643877401768E-08 + 0.286674509825E-08 + pseudo wavefunction + 0.575355347414E-04 0.594064467959E-04 0.613381962429E-04 0.633327613625E-04 0.653921847638E-04 + 0.675185754763E-04 0.697141111098E-04 0.719810400846E-04 0.743216839340E-04 0.767384396819E-04 + 0.792337822973E-04 0.818102672291E-04 0.844705330228E-04 0.872173040230E-04 0.900533931633E-04 + 0.929817048467E-04 0.960052379201E-04 0.991270887455E-04 0.102350454371E-03 0.105678635804E-03 + 0.109115041394E-03 0.112663190320E-03 0.116326716196E-03 0.120109370793E-03 0.124015027879E-03 + 0.128047687189E-03 0.132211478517E-03 0.136510665951E-03 0.140949652232E-03 0.145532983271E-03 + 0.150265352799E-03 0.155151607175E-03 0.160196750351E-03 0.165405948993E-03 0.170784537776E-03 + 0.176338024845E-03 0.182072097454E-03 0.187992627794E-03 0.194105679006E-03 0.200417511387E-03 + 0.206934588804E-03 0.213663585314E-03 0.220611391995E-03 0.227785124008E-03 0.235192127880E-03 + 0.242839989029E-03 0.250736539531E-03 0.258889866144E-03 0.267308318583E-03 0.276000518079E-03 + 0.284975366201E-03 0.294242053974E-03 0.303810071296E-03 0.313689216649E-03 0.323889607138E-03 + 0.334421688850E-03 0.345296247555E-03 0.356524419746E-03 0.368117704048E-03 0.380087972993E-03 + 0.392447485177E-03 0.405208897814E-03 0.418385279700E-03 0.431990124593E-03 0.446037365035E-03 + 0.460541386620E-03 0.475517042723E-03 0.490979669714E-03 0.506945102664E-03 0.523429691556E-03 + 0.540450318037E-03 0.558024412700E-03 0.576169972936E-03 0.594905581365E-03 0.614250424868E-03 + 0.634224314231E-03 0.654847704436E-03 0.676141715611E-03 0.698128154653E-03 0.720829537562E-03 + 0.744269112502E-03 0.768470883604E-03 0.793459635553E-03 0.819260958964E-03 0.845901276593E-03 + 0.873407870393E-03 0.901808909454E-03 0.931133478849E-03 0.961411609419E-03 0.992674308528E-03 + 0.102495359182E-02 0.105828251598E-02 0.109269521264E-02 0.112822692327E-02 0.116491403530E-02 + 0.120279411939E-02 0.124190596788E-02 0.128228963454E-02 0.132398647555E-02 0.136703919190E-02 + 0.141149187307E-02 0.145739004223E-02 0.150478070279E-02 0.155371238660E-02 0.160423520360E-02 + 0.165640089318E-02 0.171026287709E-02 0.176587631424E-02 0.182329815708E-02 0.188258721000E-02 + 0.194380418952E-02 0.200701178645E-02 0.207227473008E-02 0.213965985449E-02 0.220923616697E-02 + 0.228107491867E-02 0.235524967759E-02 0.243183640385E-02 0.251091352754E-02 0.259256202897E-02 + 0.267686552162E-02 0.276391033773E-02 0.285378561671E-02 0.294658339640E-02 0.304239870730E-02 + 0.314132966987E-02 0.324347759500E-02 0.334894708771E-02 0.345784615425E-02 0.357028631269E-02 + 0.368638270708E-02 0.380625422530E-02 0.393002362081E-02 0.405781763827E-02 0.418976714331E-02 + 0.432600725647E-02 0.446667749152E-02 0.461192189824E-02 0.476188920988E-02 0.491673299540E-02 + 0.507661181657E-02 0.524168939035E-02 0.541213475631E-02 0.558812244973E-02 0.576983268009E-02 + 0.595745151554E-02 0.615117107322E-02 0.635118971583E-02 0.655771225459E-02 0.677095015869E-02 + 0.699112177165E-02 0.721845253461E-02 0.745317521688E-02 0.769553015401E-02 0.794576549352E-02 + 0.820413744857E-02 0.847091055996E-02 0.874635796647E-02 0.903076168407E-02 0.932441289409E-02 + 0.962761224075E-02 0.994067013832E-02 0.102639070882E-01 0.105976540061E-01 0.109422525603E-01 + 0.112980555200E-01 0.116654271158E-01 0.120447434111E-01 0.124363926859E-01 0.128407758327E-01 + 0.132583067657E-01 0.136894128422E-01 0.141345352983E-01 0.145941296989E-01 0.150686664009E-01 + 0.155586310324E-01 0.160645249872E-01 0.165868659342E-01 0.171261883444E-01 0.176830440334E-01 + 0.182580027226E-01 0.188516526171E-01 0.194646010028E-01 0.200974748619E-01 0.207509215086E-01 + 0.214256092443E-01 0.221222280340E-01 0.228414902039E-01 0.235841311607E-01 0.243509101343E-01 + 0.251426109430E-01 0.259600427831E-01 0.268040410429E-01 0.276754681426E-01 0.285752143996E-01 + 0.295041989207E-01 0.304633705225E-01 0.314537086791E-01 0.324762244998E-01 0.335319617355E-01 + 0.346219978170E-01 0.357474449230E-01 0.369094510819E-01 0.381092013054E-01 0.393479187556E-01 + 0.406268659478E-01 0.419473459869E-01 0.433107038408E-01 0.447183276504E-01 0.461716500761E-01 + 0.476721496838E-01 0.492213523683E-01 0.508208328170E-01 0.524722160129E-01 0.541771787786E-01 + 0.559374513607E-01 0.577548190562E-01 0.596311238795E-01 0.615682662727E-01 0.635682068564E-01 + 0.656329682232E-01 0.677646367731E-01 0.699653645899E-01 0.722373713589E-01 0.745829463247E-01 + 0.770044502882E-01 0.795043176423E-01 0.820850584435E-01 0.847492605189E-01 0.874995916053E-01 + 0.903388015194E-01 0.932697243532E-01 0.962952806953E-01 0.994184798691E-01 0.102642422187E+00 + 0.105970301215E+00 0.109405406033E+00 0.112951123506E+00 0.116610940521E+00 0.120388446224E+00 + 0.124287334210E+00 0.128311404677E+00 0.132464566515E+00 0.136750839334E+00 0.141174355391E+00 + 0.145739361417E+00 0.150450220313E+00 0.155311412692E+00 0.160327538239E+00 0.165503316871E+00 + 0.170843589644E+00 0.176353319387E+00 0.182037591014E+00 0.187901611466E+00 0.193950709243E+00 + 0.200190333447E+00 0.206626052301E+00 0.213263551044E+00 0.220108629141E+00 0.227167196717E+00 + 0.234445270112E+00 0.241948966447E+00 0.249684497087E+00 0.257658159858E+00 0.265876329868E+00 + 0.274345448775E+00 0.283072012294E+00 0.292062555759E+00 0.301323637496E+00 0.310861819756E+00 + 0.320683646913E+00 0.330795620636E+00 0.341204171652E+00 0.351915627735E+00 0.362936177473E+00 + 0.374271829350E+00 0.385928365590E+00 0.397911290193E+00 0.410225770506E+00 0.422876571603E+00 + 0.435867982691E+00 0.449203734658E+00 0.462886907800E+00 0.476919828678E+00 0.491303954927E+00 + 0.506039746769E+00 0.521126523834E+00 0.536562305798E+00 0.552343635204E+00 0.568465380740E+00 + 0.584920519078E+00 0.601699893320E+00 0.618791945934E+00 0.636182424019E+00 0.653854054636E+00 + 0.671786187949E+00 0.689954405900E+00 0.708330094256E+00 0.726879976015E+00 0.745565604418E+00 + 0.764342814255E+00 0.783161130667E+00 0.801963135452E+00 0.820683791893E+00 0.839249730401E+00 + 0.857578498949E+00 0.875577784285E+00 0.893144612430E+00 0.910164539979E+00 0.926510851286E+00 + 0.942043780836E+00 0.956609784897E+00 0.970040892017E+00 0.982154168004E+00 0.992751337569E+00 + 0.100161861173E+01 0.100852677707E+01 0.101323160973E+01 0.101547468295E+01 0.101498464155E+01 + 0.101147901924E+01 0.100466111497E+01 0.994375950448E+00 0.980707901591E+00 0.963803639329E+00 + 0.943836461172E+00 0.921004116597E+00 0.895526241359E+00 0.867641520215E+00 0.837604615000E+00 + 0.805682938619E+00 0.772153342384E+00 0.737298744582E+00 0.701404760904E+00 0.664756390336E+00 + 0.627634741711E+00 0.590313873286E+00 0.553057756365E+00 0.516117401327E+00 0.479728188657E+00 + 0.444107456577E+00 0.409452404308E+00 0.375938372688E+00 0.343717559055E+00 0.312918210115E+00 + 0.283644316716E+00 0.255975805584E+00 0.229969207138E+00 0.205658740221E+00 0.183057753088E+00 + 0.162160440109E+00 + ae wavefunction + 0.723210491956E-03 0.746578583770E-03 0.770700951993E-03 0.795601892227E-03 0.821306479369E-03 + 0.847840592488E-03 0.875230940375E-03 0.903505087772E-03 0.932691482807E-03 0.962819484716E-03 + 0.993919392949E-03 0.102602247680E-02 0.105916100625E-02 0.109336828344E-02 0.112867867548E-02 + 0.116512764795E-02 0.120275179956E-02 0.124158889799E-02 0.128167791659E-02 0.132305907237E-02 + 0.136577386512E-02 0.140986511768E-02 0.145537701746E-02 0.150235515925E-02 0.155084658925E-02 + 0.160089985052E-02 0.165256502971E-02 0.170589380529E-02 0.176093949712E-02 0.181775711760E-02 + 0.187640342429E-02 0.193693697409E-02 0.199941817908E-02 0.206390936390E-02 0.213047482499E-02 + 0.219918089139E-02 0.227009598742E-02 0.234329069717E-02 0.241883783086E-02 0.249681249307E-02 + 0.257729215303E-02 0.266035671683E-02 0.274608860172E-02 0.283457281255E-02 0.292589702034E-02 + 0.302015164303E-02 0.311742992854E-02 0.321782804011E-02 0.332144514397E-02 0.342838349946E-02 + 0.353874855160E-02 0.365264902612E-02 0.377019702712E-02 0.389150813722E-02 0.401670152049E-02 + 0.414590002798E-02 0.427923030608E-02 0.441682290755E-02 0.455881240553E-02 0.470533751028E-02 + 0.485654118900E-02 0.501257078845E-02 0.517357816061E-02 0.533971979149E-02 0.551115693279E-02 + 0.568805573680E-02 0.587058739433E-02 0.605892827584E-02 0.625326007563E-02 0.645376995923E-02 + 0.666065071397E-02 0.687410090265E-02 0.709432502044E-02 0.732153365478E-02 0.755594364866E-02 + 0.779777826652E-02 0.804726736390E-02 0.830464755909E-02 0.857016240900E-02 0.884406258640E-02 + 0.912660606132E-02 0.941805828423E-02 0.971869237195E-02 0.100287892964E-01 0.103486380750E-01 + 0.106785359635E-01 0.110187886512E-01 0.113697104566E-01 0.117316245259E-01 0.121048630323E-01 + 0.124897673751E-01 0.128866883819E-01 0.132959865080E-01 0.137180320384E-01 0.141532052878E-01 + 0.146018967997E-01 0.150645075448E-01 0.155414491166E-01 0.160331439246E-01 0.165400253848E-01 + 0.170625381058E-01 0.176011380701E-01 0.181562928105E-01 0.187284815799E-01 0.193181955137E-01 + 0.199259377844E-01 0.205522237464E-01 0.211975810705E-01 0.218625498668E-01 0.225476827944E-01 + 0.232535451563E-01 0.239807149791E-01 0.247297830737E-01 0.255013530778E-01 0.262960414763E-01 + 0.271144775983E-01 0.279573035892E-01 0.288251743544E-01 0.297187574729E-01 0.306387330781E-01 + 0.315857937031E-01 0.325606440870E-01 0.335640009402E-01 0.345965926640E-01 0.356591590220E-01 + 0.367524507593E-01 0.378772291652E-01 0.390342655757E-01 0.402243408110E-01 0.414482445436E-01 + 0.427067745919E-01 0.440007361337E-01 0.453309408352E-01 0.466982058883E-01 0.481033529513E-01 + 0.495472069857E-01 0.510305949826E-01 0.525543445725E-01 0.541192825097E-01 0.557262330238E-01 + 0.573760160317E-01 0.590694451993E-01 0.608073258461E-01 0.625904526816E-01 0.644196073662E-01 + 0.662955558838E-01 0.682190457186E-01 0.701908028232E-01 0.722115283678E-01 0.742818952600E-01 + 0.764025444212E-01 0.785740808093E-01 0.807970691759E-01 0.830720295419E-01 0.853994323839E-01 + 0.877796935126E-01 0.902131686350E-01 0.927001475833E-01 0.952408481994E-01 0.978354098603E-01 + 0.100483886632E+00 0.103186240036E+00 0.105942331426E+00 0.108751913939E+00 0.111614624041E+00 + 0.114529972627E+00 0.117497335686E+00 0.120515944498E+00 0.123584875391E+00 0.126703039005E+00 + 0.129869169099E+00 0.133081810868E+00 0.136339308790E+00 0.139639793985E+00 0.142981171101E+00 + 0.146361104728E+00 0.149777005361E+00 0.153226014901E+00 0.156704991737E+00 0.160210495417E+00 + 0.163738770941E+00 0.167285732697E+00 0.170846948100E+00 0.174417620953E+00 0.177992574602E+00 + 0.181566234937E+00 0.185132613303E+00 0.188685289405E+00 0.192217394292E+00 0.195721593504E+00 + 0.199190070517E+00 0.202614510568E+00 0.205986085027E+00 0.209295436430E+00 0.212532664351E+00 + 0.215687312275E+00 0.218748355654E+00 0.221704191362E+00 0.224542628748E+00 0.227250882534E+00 + 0.229815567796E+00 0.232222697309E+00 0.234457681522E+00 0.236505331475E+00 0.238349864969E+00 + 0.239974916327E+00 0.241363550084E+00 0.242498278978E+00 0.243361086622E+00 0.243933455227E+00 + 0.244196398801E+00 0.244130502213E+00 0.243715966544E+00 0.242932661134E+00 0.241760182755E+00 + 0.240177922301E+00 0.238165139411E+00 0.235701045406E+00 0.232764894903E+00 0.229336086443E+00 + 0.225394272444E+00 0.220919478726E+00 0.215892233821E+00 0.210293708226E+00 0.204105863651E+00 + 0.197311612280E+00 0.189894985941E+00 0.181841314980E+00 0.173137416545E+00 0.163771791829E+00 + 0.153734831728E+00 0.143019030191E+00 0.131619204408E+00 0.119532720834E+00 0.106759725824E+00 + 0.933033795277E-01 0.791700914244E-01 0.643697556857E-01 0.489159842511E-01 0.328263352024E-01 + 0.161225336665E-01 -0.116931789868E-02 -0.190185435298E-01 -0.373897154028E-01 -0.562424969619E-01 + -0.755315106483E-01 -0.952062321565E-01 -0.115210911281E+00 -0.135484517197E+00 -0.155960704264E+00 + -0.176567794242E+00 -0.197228773280E+00 -0.217861307379E+00 -0.238377787431E+00 -0.258685422148E+00 + -0.278686401205E+00 -0.298278148790E+00 -0.317353678585E+00 -0.335802047802E+00 -0.353508896551E+00 + -0.370357054796E+00 -0.386227202908E+00 -0.400998578759E+00 -0.414549729935E+00 -0.426759311736E+00 + -0.437506930652E+00 -0.446674029444E+00 -0.454144808540E+00 -0.459807175066E+00 -0.463553710585E+00 + -0.465282647871E+00 -0.464898847424E+00 -0.462314764450E+00 -0.457451398192E+00 -0.450239215408E+00 + -0.440619040450E+00 -0.428542905017E+00 -0.413974850508E+00 -0.396891676564E+00 -0.377283628995E+00 + -0.355155020605E+00 -0.330524777997E+00 -0.303426906672E+00 -0.273910866599E+00 -0.242041849499E+00 + -0.207900947753E+00 -0.171585205060E+00 -0.133207537940E+00 -0.928965176587E-01 -0.507960038343E-01 + -0.706462318874E-02 0.381249082892E-01 0.845866157243E-01 0.132122236961E+00 0.180522317286E+00 + 0.229567404370E+00 0.279029321687E+00 0.328672508685E+00 0.378255438406E+00 0.427532163428E+00 + 0.476254096171E+00 0.524172207141E+00 0.571039903275E+00 0.616616865042E+00 0.660673900196E+00 + 0.702998097735E+00 0.743396073735E+00 0.781691755158E+00 0.817716506082E+00 0.851295262156E+00 + 0.882238303138E+00 0.910345746539E+00 0.935421494478E+00 0.957287301571E+00 0.975791215624E+00 + 0.990810703323E+00 0.100225314176E+01 0.101005569110E+01 0.101418535318E+01 0.101463927790E+01 + 0.101144510801E+01 0.100466111497E+01 0.994375950448E+00 0.980707901591E+00 0.963803639329E+00 + 0.943836461172E+00 0.921004116597E+00 0.895526241359E+00 0.867641520215E+00 0.837604615000E+00 + 0.805682938619E+00 0.772153342384E+00 0.737298744582E+00 0.701404760904E+00 0.664756390336E+00 + 0.627634741711E+00 0.590313873286E+00 0.553057756365E+00 0.516117401327E+00 0.479728188657E+00 + 0.444107456577E+00 0.409452404308E+00 0.375938372688E+00 0.343717559055E+00 0.312918210115E+00 + 0.283644316716E+00 0.255975805584E+00 0.229969207138E+00 0.205658740221E+00 0.183057753088E+00 + 0.162160440109E+00 + pseudo wavefunction + 0.815477257113E-04 0.841994543121E-04 0.869374105116E-04 0.897643982160E-04 0.926833125078E-04 + 0.956971426101E-04 0.988089749485E-04 0.102021996311E-03 0.105339497112E-03 0.108764874763E-03 + 0.112301637149E-03 0.115953406224E-03 0.119723921719E-03 0.123617044970E-03 0.127636762877E-03 + 0.131787191981E-03 0.136072582684E-03 0.140497323602E-03 0.145065946054E-03 0.149783128710E-03 + 0.154653702376E-03 0.159682654946E-03 0.164875136506E-03 0.170236464611E-03 0.175772129729E-03 + 0.181487800864E-03 0.187389331363E-03 0.193482764908E-03 0.199774341708E-03 0.206270504887E-03 + 0.212977907082E-03 0.219903417260E-03 0.227054127747E-03 0.234437361494E-03 0.242060679579E-03 + 0.249931888944E-03 0.258059050395E-03 0.266450486854E-03 0.275114791884E-03 0.284060838489E-03 + 0.293297788203E-03 0.302835100467E-03 0.312682542321E-03 0.322850198405E-03 0.333348481284E-03 + 0.344188142117E-03 0.355380281661E-03 0.366936361642E-03 0.378868216494E-03 0.391188065475E-03 + 0.403908525185E-03 0.417042622483E-03 0.430603807827E-03 0.444605969054E-03 0.459063445594E-03 + 0.473991043162E-03 0.489404048917E-03 0.505318247117E-03 0.521749935286E-03 0.538715940900E-03 + 0.556233638623E-03 0.574320968101E-03 0.592996452329E-03 0.612279216623E-03 0.632189008208E-03 + 0.652746216436E-03 0.673971893671E-03 0.695887776845E-03 0.718516309720E-03 0.741880665872E-03 + 0.766004772421E-03 0.790913334538E-03 0.816631860740E-03 0.843186689018E-03 0.870605013804E-03 + 0.898914913826E-03 0.928145380856E-03 0.958326349405E-03 0.989488727376E-03 0.102166442772E-02 + 0.105488640110E-02 0.108918866967E-02 0.112460636188E-02 0.116117574846E-02 0.119893427959E-02 + 0.123792062320E-02 0.127817470463E-02 0.131973774745E-02 0.136265231574E-02 0.140696235763E-02 + 0.145271325033E-02 0.149995184660E-02 0.154872652270E-02 0.159908722798E-02 0.165108553598E-02 + 0.170477469728E-02 0.176020969402E-02 0.181744729618E-02 0.187654611977E-02 0.193756668679E-02 + 0.200057148727E-02 0.206562504320E-02 0.213279397464E-02 0.220214706796E-02 0.227375534621E-02 + 0.234769214192E-02 0.242403317215E-02 0.250285661605E-02 0.258424319488E-02 0.266827625473E-02 + 0.275504185178E-02 0.284462884051E-02 0.293712896461E-02 0.303263695098E-02 0.313125060667E-02 + 0.323307091910E-02 0.333820215938E-02 0.344675198915E-02 0.355883157079E-02 0.367455568123E-02 + 0.379404282948E-02 0.391741537797E-02 0.404479966782E-02 0.417632614823E-02 0.431212951000E-02 + 0.445234882345E-02 0.459712768080E-02 0.474661434319E-02 0.490096189243E-02 0.506032838775E-02 + 0.522487702760E-02 0.539477631671E-02 0.557020023861E-02 0.575132843370E-02 0.593834638314E-02 + 0.613144559871E-02 0.633082381885E-02 0.653668521102E-02 0.674924058070E-02 0.696870758709E-02 + 0.719531096592E-02 0.742928275939E-02 0.767086255365E-02 0.792029772395E-02 0.817784368774E-02 + 0.844376416603E-02 0.871833145320E-02 0.900182669552E-02 0.929454017879E-02 0.959677162528E-02 + 0.990883050022E-02 0.102310363284E-01 0.105637190207E-01 0.109072192118E-01 0.112618886081E-01 + 0.116280903475E-01 0.120061993704E-01 0.123966028031E-01 0.127997003533E-01 0.132159047187E-01 + 0.136456420083E-01 0.140893521779E-01 0.145474894794E-01 0.150205229247E-01 0.155089367643E-01 + 0.160132309818E-01 0.165339218041E-01 0.170715422280E-01 0.176266425639E-01 0.181997909971E-01 + 0.187915741665E-01 0.194025977634E-01 0.200334871477E-01 0.206848879853E-01 0.213574669051E-01 + 0.220519121780E-01 0.227689344162E-01 0.235092672965E-01 0.242736683058E-01 0.250629195101E-01 + 0.258778283492E-01 0.267192284556E-01 0.275879804997E-01 0.284849730625E-01 0.294111235351E-01 + 0.303673790471E-01 0.313547174243E-01 0.323741481766E-01 0.334267135170E-01 0.345134894124E-01 + 0.356355866676E-01 0.367941520430E-01 0.379903694070E-01 0.392254609246E-01 0.405006882824E-01 + 0.418173539515E-01 0.431768024894E-01 0.445804218815E-01 0.460296449237E-01 0.475259506471E-01 + 0.490708657851E-01 0.506659662856E-01 0.523128788672E-01 0.540132826228E-01 0.557689106695E-01 + 0.575815518475E-01 0.594530524680E-01 0.613853181118E-01 0.633803154786E-01 0.654400742896E-01 + 0.675666892425E-01 0.697623220209E-01 0.720292033587E-01 0.743696351597E-01 0.767859926737E-01 + 0.792807267296E-01 0.818563660248E-01 0.845155194735E-01 0.872608786111E-01 0.900952200573E-01 + 0.930214080363E-01 0.960423969533E-01 0.991612340281E-01 0.102381061984E+00 0.105705121788E+00 + 0.109136755450E+00 0.112679408862E+00 0.116336634695E+00 0.120112095333E+00 0.124009565855E+00 + 0.128032937043E+00 0.132186218436E+00 0.136473541398E+00 0.140899162210E+00 0.145467465175E+00 + 0.150182965720E+00 0.155050313498E+00 0.160074295467E+00 0.165259838936E+00 0.170612014565E+00 + 0.176136039306E+00 0.181837279254E+00 0.187721252402E+00 0.193793631261E+00 0.200060245332E+00 + 0.206527083389E+00 0.213200295545E+00 0.220086195059E+00 0.227191259846E+00 0.234522133635E+00 + 0.242085626730E+00 0.249888716306E+00 0.257938546178E+00 0.266242425963E+00 0.274807829557E+00 + 0.283642392830E+00 0.292753910429E+00 0.302150331579E+00 0.311839754749E+00 0.321830421030E+00 + 0.332130706074E+00 0.342749110390E+00 0.353694247819E+00 0.364974831931E+00 0.376599660114E+00 + 0.388577595046E+00 0.400917543253E+00 0.413628430375E+00 0.426719172761E+00 0.440198644933E+00 + 0.454075642432E+00 0.468358839485E+00 0.483056740881E+00 0.498177627359E+00 0.513729493745E+00 + 0.529719978972E+00 0.546156287045E+00 0.563045097863E+00 0.580392466756E+00 0.598203711387E+00 + 0.616483284604E+00 0.635234631621E+00 0.654460029761E+00 0.674160408817E+00 0.694335149890E+00 + 0.714981860357E+00 0.736096122431E+00 0.757671212527E+00 0.779697788452E+00 0.802163541211E+00 + 0.825052808008E+00 0.848346142836E+00 0.872019840898E+00 0.896045412985E+00 0.920389005890E+00 + 0.945010765014E+00 0.969864135460E+00 0.994895098271E+00 0.102004133900E+01 0.104523134664E+01 + 0.107038344193E+01 0.109540473587E+01 0.112019002089E+01 0.114462060011E+01 0.116856306300E+01 + 0.119186802024E+01 0.121436881520E+01 0.123588023556E+01 0.125619725611E+01 0.127509385139E+01 + 0.129232192750E+01 0.130761043238E+01 0.132066471690E+01 0.133116623170E+01 0.133877265895E+01 + 0.134311859223E+01 0.134381689101E+01 0.134046084846E+01 0.133262731962E+01 0.131988096144E+01 + 0.130177973302E+01 0.127788310298E+01 0.124791979347E+01 0.121195594119E+01 0.117012955700E+01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 + ae wavefunction + 0.100411206031E-02 0.103655653257E-02 0.107004824907E-02 0.110462094206E-02 0.114030942574E-02 + 0.117714963085E-02 0.121517864012E-02 0.125443472469E-02 0.129495738219E-02 0.133678737526E-02 + 0.137996677192E-02 0.142453898676E-02 0.147054882368E-02 0.151804251972E-02 0.156706779045E-02 + 0.161767387661E-02 0.166991159220E-02 0.172383337419E-02 0.177949333353E-02 0.183694730789E-02 + 0.189625291594E-02 0.195746961331E-02 0.202065875021E-02 0.208588363083E-02 0.215320957455E-02 + 0.222270397899E-02 0.229443638492E-02 0.236847854317E-02 0.244490448353E-02 0.252379058570E-02 + 0.260521565239E-02 0.268926098453E-02 0.277601045878E-02 0.286555060725E-02 0.295797069967E-02 + 0.305336282787E-02 0.315182199281E-02 0.325344619405E-02 0.335833652195E-02 0.346659725239E-02 + 0.357833594433E-02 0.369366354008E-02 0.381269446850E-02 0.393554675108E-02 0.406234211102E-02 + 0.419320608539E-02 0.432826814042E-02 0.446766179001E-02 0.461152471742E-02 0.475999890040E-02 + 0.491323073976E-02 0.507137119125E-02 0.523457590114E-02 0.540300534538E-02 0.557682497239E-02 + 0.575620534963E-02 0.594132231403E-02 0.613235712617E-02 0.632949662853E-02 0.653293340765E-02 + 0.674286596037E-02 0.695949886420E-02 0.718304295172E-02 0.741371548940E-02 0.765174036045E-02 + 0.789734825209E-02 0.815077684708E-02 0.841227101959E-02 0.868208303549E-02 0.896047275693E-02 + 0.924770785137E-02 0.954406400502E-02 0.984982514059E-02 0.101652836394E-01 0.104907405678E-01 + 0.108265059081E-01 0.111728987934E-01 0.115302477462E-01 0.118988909230E-01 0.122791763595E-01 + 0.126714622234E-01 0.130761170679E-01 0.134935200904E-01 0.139240613943E-01 0.143681422534E-01 + 0.148261753797E-01 0.152985851939E-01 0.157858080982E-01 0.162882927509E-01 0.168065003429E-01 + 0.173409048755E-01 0.178919934394E-01 0.184602664931E-01 0.190462381422E-01 0.196504364175E-01 + 0.202734035517E-01 0.209156962543E-01 0.215778859835E-01 0.222605592145E-01 0.229643177037E-01 + 0.236897787473E-01 0.244375754327E-01 0.252083568839E-01 0.260027884966E-01 0.268215521644E-01 + 0.276653464924E-01 0.285348869993E-01 0.294309063035E-01 0.303541542937E-01 0.313053982813E-01 + 0.322854231324E-01 0.332950313775E-01 0.343350432971E-01 0.354062969793E-01 0.365096483489E-01 + 0.376459711628E-01 0.388161569716E-01 0.400211150407E-01 0.412617722306E-01 0.425390728318E-01 + 0.438539783489E-01 0.452074672324E-01 0.466005345522E-01 0.480341916085E-01 0.495094654752E-01 + 0.510273984710E-01 0.525890475524E-01 0.541954836221E-01 0.558477907490E-01 0.575470652892E-01 + 0.592944149057E-01 0.610909574763E-01 0.629378198839E-01 0.648361366790E-01 0.667870486093E-01 + 0.687917010039E-01 0.708512420048E-01 0.729668206361E-01 0.751395846992E-01 0.773706784836E-01 + 0.796612402836E-01 0.820123997070E-01 0.844252747640E-01 0.869009687250E-01 0.894405667320E-01 + 0.920451321506E-01 0.947157026489E-01 0.974532859865E-01 0.100258855501E+00 0.103133345273E+00 + 0.106077644955E+00 0.109092594252E+00 0.112178977021E+00 0.115337514994E+00 0.118568861090E+00 + 0.121873592304E+00 0.125252202151E+00 0.128705092655E+00 0.132232565851E+00 0.135834814797E+00 + 0.139511914062E+00 0.143263809684E+00 0.147090308573E+00 0.150991067341E+00 0.154965580557E+00 + 0.159013168383E+00 0.163132963604E+00 0.167323898026E+00 0.171584688232E+00 0.175913820679E+00 + 0.180309536147E+00 0.184769813516E+00 0.189292352876E+00 0.193874557970E+00 0.198513517983E+00 + 0.203205988665E+00 0.207948372826E+00 0.212736700201E+00 0.217566606727E+00 0.222433313240E+00 + 0.227331603655E+00 0.232255802656E+00 0.237199752953E+00 0.242156792174E+00 0.247119729454E+00 + 0.252080821818E+00 0.257031750433E+00 0.261963596859E+00 0.266866819394E+00 0.271731229666E+00 + 0.276545969613E+00 0.281299489013E+00 0.285979523755E+00 0.290573075042E+00 0.295066389746E+00 + 0.299444942160E+00 0.303693417394E+00 0.307795696707E+00 0.311734845064E+00 0.315493101250E+00 + 0.319051870893E+00 0.322391722743E+00 0.325492388640E+00 0.328332767535E+00 0.330890934065E+00 + 0.333144152089E+00 0.335068893704E+00 0.336640864237E+00 0.337835033734E+00 0.338625675483E+00 + 0.338986412149E+00 0.338890270056E+00 0.338309742224E+00 0.337216860715E+00 0.335583278886E+00 + 0.333380364113E+00 0.330579301540E+00 0.327151209410E+00 0.323067266460E+00 0.318298851881E+00 + 0.312817698250E+00 0.306596057794E+00 0.299606882299E+00 0.291824016847E+00 0.283222407513E+00 + 0.273778323006E+00 0.263469590136E+00 0.252275842824E+00 0.240178784252E+00 0.227162461529E+00 + 0.213213552127E+00 0.198321661083E+00 0.182479627800E+00 0.165683841030E+00 0.147934560383E+00 + 0.129236242450E+00 0.109597869328E+00 0.890332769980E-01 0.675614806516E-01 0.452069935885E-01 + 0.220001358488E-01 -0.202267179947E-02 -0.268186333727E-01 -0.523383278445E-01 -0.785254890752E-01 + -0.105316819838E+00 -0.132641842628E+00 -0.160422787359E+00 -0.188574512968E+00 -0.217004457521E+00 + -0.245612611158E+00 -0.274291509649E+00 -0.302926253778E+00 -0.331394570066E+00 -0.359566938358E+00 + -0.387306817382E+00 -0.414470996398E+00 -0.440910088322E+00 -0.466469161094E+00 -0.490988488296E+00 + -0.514304394485E+00 -0.536250175925E+00 -0.556657087061E+00 -0.575355390912E+00 -0.592175474576E+00 + -0.606949029250E+00 -0.619510290028E+00 -0.629697327922E+00 -0.637353382408E+00 -0.642328222232E+00 + -0.644479521263E+00 -0.643674236664E+00 -0.639789976727E+00 -0.632716347271E+00 -0.622356265451E+00 + -0.608627230644E+00 -0.591462542992E+00 -0.570812459931E+00 -0.546645281908E+00 -0.518948357967E+00 + -0.487729002212E+00 -0.453015311567E+00 -0.414856874075E+00 -0.373325356806E+00 -0.328514960967E+00 + -0.280542730002E+00 -0.229548696640E+00 -0.175695853364E+00 -0.119169931471E+00 -0.601789761144E-01 + 0.104729211497E-02 0.642583319031E-01 0.129183846977E+00 0.195535047578E+00 0.263006083041E+00 + 0.331275614340E+00 0.400008497553E+00 0.468857563600E+00 0.537465511386E+00 0.605466987922E+00 + 0.672491005793E+00 0.738163955532E+00 0.802113577363E+00 0.863974274314E+00 0.923393832698E+00 + 0.980040530008E+00 0.103360754150E+01 0.108380973017E+01 0.113036987200E+01 0.117299954389E+01 + 0.121138806437E+01 0.124520914300E+01 0.127414049534E+01 0.129788344230E+01 0.131617463165E+01 + 0.132879041294E+01 0.133554760128E+01 0.133630339312E+01 0.133095550857E+01 0.131944261315E+01 + 0.130174470424E+01 0.127788310298E+01 0.124791979347E+01 0.121195594119E+01 0.117012955700E+01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 + pseudo wavefunction + 0.291401325933E-08 0.310660738532E-08 0.331193051905E-08 0.353082395115E-08 0.376418457520E-08 + 0.401296856259E-08 0.427819528042E-08 0.456095146815E-08 0.486239569049E-08 0.518376308447E-08 + 0.552637042028E-08 0.589162149659E-08 0.628101289253E-08 0.669614009969E-08 0.713870405956E-08 + 0.761051813289E-08 0.811351552983E-08 0.864975723099E-08 0.922144043214E-08 0.983090754699E-08 + 0.104806558050E-07 0.111733474834E-07 0.119118208158E-07 0.126991016216E-07 0.135384157035E-07 + 0.144332020655E-07 0.153871270036E-07 0.164040991280E-07 0.174882853783E-07 0.186441280971E-07 + 0.198763632322E-07 0.211900397413E-07 0.225905402799E-07 0.240836032562E-07 0.256753463434E-07 + 0.273722915463E-07 0.291813919246E-07 0.311100600826E-07 0.331661985409E-07 0.353582321169E-07 + 0.376951424442E-07 0.401865047739E-07 0.428425272086E-07 0.456740925285E-07 0.486928027827E-07 + 0.519110268276E-07 0.553419510066E-07 0.589996331800E-07 0.628990603257E-07 0.670562099465E-07 + 0.714881155364E-07 0.762129363737E-07 0.812500319263E-07 0.866200411755E-07 0.923449671818E-07 + 0.984482672403E-07 0.104954948994E-06 0.111891672901E-06 0.119286861471E-06 0.127170815725E-06 + 0.135575839351E-06 0.144536371063E-06 0.154089125712E-06 0.164273244717E-06 0.175130456449E-06 + 0.186705247203E-06 0.199045043477E-06 0.212200406300E-06 0.226225238396E-06 0.241177005044E-06 + 0.257116969541E-06 0.274110444214E-06 0.292227058035E-06 0.311541041917E-06 0.332131532864E-06 + 0.354082898227E-06 0.377485081388E-06 0.402433970297E-06 0.429031790352E-06 0.457387523265E-06 + 0.487617353594E-06 0.519845144797E-06 0.554202946748E-06 0.590831536791E-06 0.629880996560E-06 + 0.671511326916E-06 0.715893103531E-06 0.763208175796E-06 0.813650411926E-06 0.867426493305E-06 + 0.924756761334E-06 0.985876120248E-06 0.105103499960E-05 0.112050038036E-05 0.119455688881E-05 + 0.127350796280E-05 0.135767709497E-05 0.144740915825E-05 0.154307181892E-05 0.164505704302E-05 + 0.175378270241E-05 0.186969428687E-05 0.199326672943E-05 0.212500635232E-05 0.226545294151E-05 + 0.241518195837E-05 0.257480689749E-05 0.274498180033E-05 0.292640393503E-05 0.311981665323E-05 + 0.332601243583E-05 0.354583613993E-05 0.378018846037E-05 0.403002962015E-05 0.429638330457E-05 + 0.458034085547E-05 0.488306574269E-05 0.520579833094E-05 0.554986096174E-05 0.591666337125E-05 + 0.630770846606E-05 0.672459848077E-05 0.716904154238E-05 0.764285866862E-05 0.814799122864E-05 + 0.868650889678E-05 0.926061813200E-05 0.987267121753E-05 0.105251758980E-04 0.112208056533E-04 + 0.119624106514E-04 0.127530294250E-04 0.135959013195E-04 0.144944797639E-04 0.154524464180E-04 + 0.164737262553E-04 0.175625036414E-04 0.187232394758E-04 0.199606894654E-04 0.212799236061E-04 + 0.226863469507E-04 0.241857217502E-04 0.257841910562E-04 0.274883038842E-04 0.293050420377E-04 + 0.312418487062E-04 0.333066589503E-04 0.355079322021E-04 0.378546869117E-04 0.403565374822E-04 + 0.430237336441E-04 0.458672024310E-04 0.488985929263E-04 0.521303239658E-04 0.555756349902E-04 + 0.592486402555E-04 0.631643866225E-04 0.673389151628E-04 0.717893268303E-04 0.765338524702E-04 + 0.815919274473E-04 0.869842712009E-04 0.927329720510E-04 0.988615775995E-04 0.105395191097E-03 + 0.112360574171E-03 0.119786256323E-03 0.127702651659E-03 0.136142183310E-03 0.145139416064E-03 + 0.154731197738E-03 0.164956809872E-03 0.175858128359E-03 0.187479794654E-03 0.199869398273E-03 + 0.213077671305E-03 0.227158695740E-03 0.242170124453E-03 0.258173416722E-03 0.275234089266E-03 + 0.293421983779E-03 0.312811552079E-03 0.333482159993E-03 0.355518411228E-03 0.379010492513E-03 + 0.404054541419E-03 0.430753038322E-03 0.459215224092E-03 0.489557545183E-03 0.521904127897E-03 + 0.556387283727E-03 0.593148047805E-03 0.632336752571E-03 0.674113638984E-03 0.718649507668E-03 + 0.766126412590E-03 0.816738400009E-03 0.870692295607E-03 0.928208542896E-03 0.989522096188E-03 + 0.105488337163E-02 0.112455925999E-02 0.119883420516E-02 0.127801135246E-02 0.136241377136E-02 + 0.145238575706E-02 0.154829421610E-02 0.165053014116E-02 0.175951018072E-02 0.187567830934E-02 + 0.199950760496E-02 0.213150213972E-02 0.227219899132E-02 0.242217038221E-02 0.258202595451E-02 + 0.275241518875E-02 0.293402997498E-02 0.312760734560E-02 0.333393237906E-02 0.355384128481E-02 + 0.378822467978E-02 0.403803106746E-02 0.430427053110E-02 0.458801865300E-02 0.489042067249E-02 + 0.521269589551E-02 0.555614236937E-02 0.592214183672E-02 0.631216498309E-02 0.672777699290E-02 + 0.717064342923E-02 0.764253645283E-02 0.814534139630E-02 0.868106370932E-02 0.925183629115E-02 + 0.985992722626E-02 0.105077479391E-01 0.111978617832E-01 0.119329930798E-01 0.127160366201E-01 + 0.135500676430E-01 0.144383523024E-01 0.153843586304E-01 0.163917680069E-01 0.174644871387E-01 + 0.186066605500E-01 0.198226835816E-01 0.211172158919E-01 0.224951954467E-01 0.239618529776E-01 + 0.255227268840E-01 0.271836785399E-01 0.289509079627E-01 0.308309697832E-01 0.328307894472E-01 + 0.349576795609E-01 0.372193562769E-01 0.396239555947E-01 0.421800494316E-01 0.448966612888E-01 + 0.477832813164E-01 0.508498805412E-01 0.541069239936E-01 0.575653824260E-01 0.612367422726E-01 + 0.651330134572E-01 0.692667345974E-01 0.736509751040E-01 0.782993336099E-01 0.832259320992E-01 + 0.884454050389E-01 0.939728827426E-01 0.998239681194E-01 0.106014705886E+00 0.112561543240E+00 + 0.119481280915E+00 0.126791013465E+00 0.134508057562E+00 0.142649867018E+00 0.151233933217E+00 + 0.160277669592E+00 0.169798278812E+00 0.179812601329E+00 0.190336944040E+00 0.201386887920E+00 + 0.212977073642E+00 0.225120964474E+00 0.237830586025E+00 0.251116242866E+00 0.264986212540E+00 + 0.279446418120E+00 0.294500081243E+00 0.310147358389E+00 0.326384964240E+00 0.343205787016E+00 + 0.360598501964E+00 0.378547190403E+00 0.397030973061E+00 0.416023667596E+00 0.435493481275E+00 + 0.455402750406E+00 0.475707738325E+00 0.496358503092E+00 0.517298844394E+00 0.538466336048E+00 + 0.559792445588E+00 0.581202735249E+00 0.602617128756E+00 0.623950215269E+00 0.645111545175E+00 + 0.666005852012E+00 0.686533110574E+00 0.706588313742E+00 0.726060820598E+00 0.744833097986E+00 + 0.762778649522E+00 0.779758904490E+00 0.795618829863E+00 0.810181039602E+00 0.823238215978E+00 + 0.834543739524E+00 0.843795380124E+00 0.850759109567E+00 0.855372161004E+00 0.857616014165E+00 + 0.857488659294E+00 0.855004671928E+00 0.850195047582E+00 0.843106865393E+00 0.833802777701E+00 + 0.822360362211E+00 0.808871363829E+00 0.793440811751E+00 0.776186049690E+00 0.757235651501E+00 + 0.736728220047E+00 0.714811061352E+00 0.691638711026E+00 0.667371314245E+00 0.642172855225E+00 + 0.616209261527E+00 0.589646422683E+00 0.562648185013E+00 0.535374398390E+00 0.507979097643E+00 + 0.480608903449E+00 0.453401664511E+00 0.426485488588E+00 0.399978037834E+00 0.373986187145E+00 + 0.348605971935E+00 + ae wavefunction + -0.227640005255E-06 -0.241553109009E-06 -0.256238555862E-06 -0.271743807437E-06 -0.288119059293E-06 + -0.305417409476E-06 -0.323695040919E-06 -0.343011420299E-06 -0.363429495424E-06 -0.385015922933E-06 + -0.407841293332E-06 -0.431980383418E-06 -0.457512411824E-06 -0.484521323890E-06 -0.513096081958E-06 + -0.543330981917E-06 -0.575325988290E-06 -0.609187085051E-06 -0.645026656992E-06 -0.682963888178E-06 + -0.723125189070E-06 -0.765644650027E-06 -0.810664522779E-06 -0.858335733716E-06 -0.908818428675E-06 + -0.962282552862E-06 -0.101890846811E-05 -0.107888760881E-05 -0.114242318028E-05 -0.120973090157E-05 + -0.128103979581E-05 -0.135659303138E-05 -0.143664881687E-05 -0.152148135361E-05 -0.161138184934E-05 + -0.170665959719E-05 -0.180764312397E-05 -0.191468141270E-05 -0.202814520350E-05 -0.214842837891E-05 + -0.227594943811E-05 -0.241115306706E-05 -0.255451180887E-05 -0.270652784384E-05 -0.286773488278E-05 + -0.303870018477E-05 -0.322002670283E-05 -0.341235537132E-05 -0.361636753939E-05 -0.383278756495E-05 + -0.406238557063E-05 -0.430598038508E-05 -0.456444267121E-05 -0.483869825746E-05 -0.512973168541E-05 + -0.543858998763E-05 -0.576638670788E-05 -0.611430618730E-05 -0.648360812039E-05 -0.687563241512E-05 + -0.729180435834E-05 -0.773364012362E-05 -0.820275263428E-05 -0.870085779960E-05 -0.922978116481E-05 + -0.979146498304E-05 -0.103879757491E-04 -0.110215122190E-04 -0.116944139499E-04 -0.124091703881E-04 + -0.131684305501E-04 -0.139750133231E-04 -0.148319184326E-04 -0.157423381229E-04 -0.167096695752E-04 + -0.177375281589E-04 -0.188297614847E-04 -0.199904644287E-04 -0.212239950522E-04 -0.225349916140E-04 + -0.239283906270E-04 -0.254094460867E-04 -0.269837499631E-04 -0.286572539548E-04 -0.304362926902E-04 + -0.323276083849E-04 -0.343383770722E-04 -0.364762365488E-04 -0.387493160542E-04 -0.411662678874E-04 + -0.437363010297E-04 -0.464692168819E-04 -0.493754473295E-04 -0.524660951748E-04 -0.557529771750E-04 + -0.592486697906E-04 -0.629665578455E-04 -0.669208862560E-04 -0.711268150389E-04 -0.756004777882E-04 + -0.803590438379E-04 -0.854207843420E-04 -0.908051425042E-04 -0.965328082167E-04 -0.102625797380E-03 + -0.109107536177E-03 -0.116002950618E-03 -0.123338561665E-03 -0.131142586270E-03 -0.139445044700E-03 + -0.148277874493E-03 -0.157675051496E-03 -0.167672718328E-03 -0.178309320794E-03 -0.189625752649E-03 + -0.201665509253E-03 -0.214474850611E-03 -0.228102974334E-03 -0.242602199160E-03 -0.258028159541E-03 + -0.274440012047E-03 -0.291900654171E-03 -0.310476956278E-03 -0.330240007458E-03 -0.351265376027E-03 + -0.373633385506E-03 -0.397429406962E-03 -0.422744168568E-03 -0.449674083345E-03 -0.478321596087E-03 + -0.508795550462E-03 -0.541211577400E-03 -0.575692505860E-03 -0.612368797176E-03 -0.651379004183E-03 + -0.692870256384E-03 -0.736998772502E-03 -0.783930401758E-03 -0.833841195310E-03 -0.886918009300E-03 + -0.943359141058E-03 -0.100337499998E-02 -0.106718881472E-02 -0.113503737838E-02 -0.120717183327E-02 + -0.128385849716E-02 -0.136537973262E-02 -0.145203486135E-02 -0.154414112528E-02 -0.164203469631E-02 + -0.174607173654E-02 -0.185662951080E-02 -0.197410755347E-02 -0.209892889124E-02 -0.223154132379E-02 + -0.237241876400E-02 -0.252206263958E-02 -0.268100335757E-02 -0.284980183333E-02 -0.302905108546E-02 + -0.321937789790E-02 -0.342144455020E-02 -0.363595061718E-02 -0.386363483818E-02 -0.410527705682E-02 + -0.436170023094E-02 -0.463377251275E-02 -0.492240939836E-02 -0.522857594571E-02 -0.555328905920E-02 + -0.589761983893E-02 -0.626269599168E-02 -0.664970430008E-02 -0.705989314585E-02 -0.749457508176E-02 + -0.795512944634E-02 -0.844300501417E-02 -0.895972267341E-02 -0.950687812113E-02 -0.100861445655E-01 + -0.106992754225E-01 -0.113481069932E-01 -0.120345611055E-01 -0.127606477039E-01 -0.135284673660E-01 + -0.143402137256E-01 -0.151981757772E-01 -0.161047400361E-01 -0.170623925242E-01 -0.180737205506E-01 + -0.191414142506E-01 -0.202682678463E-01 -0.214571805872E-01 -0.227111573254E-01 -0.240333086777E-01 + -0.254268507220E-01 -0.268951041730E-01 -0.284414929755E-01 -0.300695422528E-01 -0.317828755418E-01 + -0.335852112415E-01 -0.354803581988E-01 -0.374722103520E-01 -0.395647403441E-01 -0.417619920209E-01 + -0.440680717173E-01 -0.464871382391E-01 -0.490233914373E-01 -0.516810592766E-01 -0.544643832889E-01 + -0.573776023104E-01 -0.604249343909E-01 -0.636105567713E-01 -0.669385838208E-01 -0.704130428314E-01 + -0.740378475674E-01 -0.778167694752E-01 -0.817534064637E-01 -0.858511491736E-01 -0.901131446652E-01 + -0.945422574669E-01 -0.991410279388E-01 -0.103911627924E+00 -0.108855813683E+00 -0.113974876119E+00 + -0.119269588339E+00 -0.124740150612E+00 -0.130386132824E+00 -0.136206414546E+00 -0.142199122910E+00 + -0.148361568461E+00 -0.154690179275E+00 -0.161180433629E+00 -0.167826791604E+00 -0.174622626074E+00 + -0.181560153598E+00 -0.188630365898E+00 -0.195822962666E+00 -0.203126286646E+00 -0.210527262067E+00 + -0.218011337617E+00 -0.225562435281E+00 -0.233162906153E+00 -0.240793494317E+00 -0.248433308678E+00 + -0.256059802119E+00 -0.263648755337E+00 -0.271174261340E+00 -0.278608705431E+00 -0.285922735843E+00 + -0.293085222680E+00 -0.300063207642E+00 -0.306821853310E+00 -0.313324406907E+00 -0.319532197048E+00 + -0.325404681082E+00 -0.330899553728E+00 -0.335972916269E+00 -0.340579493605E+00 -0.344672879916E+00 + -0.348205795435E+00 -0.351130344647E+00 -0.353398274582E+00 -0.354961236968E+00 -0.355771059088E+00 + -0.355780026627E+00 -0.354941178528E+00 -0.353208612936E+00 -0.350537800929E+00 -0.346885905093E+00 + -0.342212099803E+00 -0.336477890709E+00 -0.329647431117E+00 -0.321687833920E+00 -0.312569477680E+00 + -0.302266305867E+00 -0.290756118642E+00 -0.278020856318E+00 -0.264046873976E+00 -0.248825206279E+00 + -0.232351821598E+00 -0.214627864069E+00 -0.195659881552E+00 -0.175460037164E+00 -0.154046301204E+00 + -0.131442619230E+00 -0.107679051851E+00 -0.827918807912E-01 -0.568236757344E-01 -0.298233169267E-01 + -0.184596946076E-02 0.270469925154E-01 0.567881103967E-01 0.873040093439E-01 0.118515601298E+00 + 0.150338311437E+00 0.182682317934E+00 0.215452801690E+00 0.248550217585E+00 0.281870625756E+00 + 0.315306159094E+00 0.348745757632E+00 0.382076358511E+00 0.415184751019E+00 0.447960169991E+00 + 0.480297184335E+00 0.512097402331E+00 0.543267514780E+00 0.573711997895E+00 0.603322786216E+00 + 0.631972550728E+00 0.659516794793E+00 0.685802869564E+00 0.710679507526E+00 0.734002706130E+00 + 0.755638016764E+00 0.775461068324E+00 0.793357768618E+00 0.809224794004E+00 0.822970440992E+00 + 0.834515701559E+00 0.843795380124E+00 0.850759109567E+00 0.855372161004E+00 0.857616014165E+00 + 0.857488659294E+00 0.855004671928E+00 0.850195047582E+00 0.843106865393E+00 0.833802777701E+00 + 0.822360362211E+00 0.808871363829E+00 0.793440811751E+00 0.776186049690E+00 0.757235651501E+00 + 0.736728220047E+00 0.714811061352E+00 0.691638711026E+00 0.667371314245E+00 0.642172855225E+00 + 0.616209261527E+00 0.589646422683E+00 0.562648185013E+00 0.535374398390E+00 0.507979097643E+00 + 0.480608903449E+00 0.453401664511E+00 0.426485488588E+00 0.399978037834E+00 0.373986187145E+00 + 0.348605971935E+00 + pseudo wavefunction + 0.571859011433E-08 0.609654545181E-08 0.649948076408E-08 0.692904703757E-08 0.738700437639E-08 + 0.787522921411E-08 0.839572200233E-08 0.895061540728E-08 0.954218304822E-08 0.101728488133E-07 + 0.108451967914E-07 0.115619818599E-07 0.123261409726E-07 0.131408051936E-07 0.140093125268E-07 + 0.149352215925E-07 0.159223262088E-07 0.169746709363E-07 0.180965676505E-07 0.192926132088E-07 + 0.205677082861E-07 0.219270774547E-07 0.233762905912E-07 0.249212856987E-07 0.265683932374E-07 + 0.283243620625E-07 0.301963870773E-07 0.321921387136E-07 0.343197943601E-07 0.365880718690E-07 + 0.390062652761E-07 0.415842828822E-07 0.443326878514E-07 0.472627414928E-07 0.503864494020E-07 + 0.537166106534E-07 0.572668702427E-07 0.610517749960E-07 0.650868331739E-07 0.693885780150E-07 + 0.739746354790E-07 0.788637964676E-07 0.840760938177E-07 0.896328843845E-07 0.955569365484E-07 + 0.101872523507E-06 0.108605522730E-06 0.115783521992E-06 0.123435932409E-06 0.131594108947E-06 + 0.140291478898E-06 0.149563678840E-06 0.159448700661E-06 0.169987047220E-06 0.181221898307E-06 + 0.193199287567E-06 0.205968291118E-06 0.219581228634E-06 0.234093877719E-06 0.249565702454E-06 + 0.266060097037E-06 0.283644645541E-06 0.302391398829E-06 0.322377169775E-06 0.343683847994E-06 + 0.366398735382E-06 0.390614903817E-06 0.416431576518E-06 0.443954534597E-06 0.473296550488E-06 + 0.504577850014E-06 0.537926605003E-06 0.573479458457E-06 0.611382084429E-06 0.651789784903E-06 + 0.694868126132E-06 0.740793617018E-06 0.789754432343E-06 0.841951183784E-06 0.897597741903E-06 + 0.956922112447E-06 0.102016737058E-05 0.108759265684E-05 0.115947423894E-05 0.123610664376E-05 + 0.131780386409E-05 0.140490064518E-05 0.149775385636E-05 0.159674395320E-05 0.170227653640E-05 + 0.181478401368E-05 0.193472737149E-05 0.206259806386E-05 0.219892002601E-05 0.234425182114E-05 + 0.249918892902E-05 0.266436618586E-05 0.284046038547E-05 0.302819305228E-05 0.322833339765E-05 + 0.344170147158E-05 0.366917152271E-05 0.391167558034E-05 0.417020727329E-05 0.444582590101E-05 + 0.473966077387E-05 0.505291584021E-05 0.538687461930E-05 0.574290546014E-05 0.612246714800E-05 + 0.652711488135E-05 0.695850664388E-05 0.741840999759E-05 0.790870932483E-05 0.843141354897E-05 + 0.898866436529E-05 0.958274501585E-05 0.102160896442E-04 0.108912932684E-04 0.116111224130E-04 + 0.123785264438E-04 0.131966496516E-04 0.140688441343E-04 0.149986835308E-04 0.159899776617E-04 + 0.170467881383E-04 0.181734450030E-04 0.193745644683E-04 0.206550678297E-04 0.220202016265E-04 + 0.234755591366E-04 0.250271032906E-04 0.266811910997E-04 0.284445996990E-04 0.303245541103E-04 + 0.323287568402E-04 0.344654194334E-04 0.367432961109E-04 0.391717196309E-04 0.417606395186E-04 + 0.445206628220E-04 0.474630975606E-04 0.505999990437E-04 0.539442192495E-04 0.575094594655E-04 + 0.613103264068E-04 0.653623920412E-04 0.696822573653E-04 0.742876203945E-04 0.791973486423E-04 + 0.844315563875E-04 0.900116870435E-04 0.959606009681E-04 0.102302669071E-03 0.109063872604E-03 + 0.116271909536E-03 0.123956307960E-03 0.132148546974E-03 0.140882185556E-03 0.150192999936E-03 + 0.160119130038E-03 0.170701235589E-03 0.181982662526E-03 0.194009620390E-03 0.206831371412E-03 + 0.220500432088E-03 0.235072788041E-03 0.250608123054E-03 0.267170063210E-03 0.284826437132E-03 + 0.303649553366E-03 0.323716496065E-03 0.345109440149E-03 0.367915987228E-03 0.392229523661E-03 + 0.418149602194E-03 0.445782348728E-03 0.475240895864E-03 0.506645844977E-03 0.540125758697E-03 + 0.575817685783E-03 0.613867720498E-03 0.654431598766E-03 0.697675333489E-03 0.743775891598E-03 + 0.792921915550E-03 0.845314492176E-03 0.901167971957E-03 0.960710842010E-03 0.102418665628E-02 + 0.109185502664E-02 0.116399267887E-02 0.124089457767E-02 0.132287512520E-02 0.141026943799E-02 + 0.150343470699E-02 0.160275164648E-02 0.170862603724E-02 0.182149037022E-02 0.194180559698E-02 + 0.207006299390E-02 0.220678614720E-02 0.235253306661E-02 0.250789843574E-02 0.267351600781E-02 + 0.285006115589E-02 0.303825358734E-02 0.323886023271E-02 0.345269831994E-02 0.368063864538E-02 + 0.392360905372E-02 0.418259813975E-02 0.445865918532E-02 0.475291434595E-02 0.506655910210E-02 + 0.540086699085E-02 0.575719463481E-02 0.613698708574E-02 0.654178350122E-02 0.697322317377E-02 + 0.743305193259E-02 0.792312893904E-02 0.844543389789E-02 0.900207470735E-02 0.959529557187E-02 + 0.102274856023E-01 0.109011879290E-01 0.116191093550E-01 0.123841305757E-01 0.131993169929E-01 + 0.140679301526E-01 0.149934398347E-01 0.159795368236E-01 0.170301463902E-01 0.181494425124E-01 + 0.193418628649E-01 0.206121246052E-01 0.219652409824E-01 0.234065387949E-01 0.249416767187E-01 + 0.265766645285E-01 0.283178832261E-01 0.301721060910E-01 0.321465206585E-01 0.342487516267E-01 + 0.364868846862E-01 0.388694912556E-01 0.414056540969E-01 0.441049937706E-01 0.469776958777E-01 + 0.500345390167E-01 0.532869233644E-01 0.567468997676E-01 0.604271992062E-01 0.643412624556E-01 + 0.685032697477E-01 0.729281701846E-01 0.776317106202E-01 0.826304636723E-01 0.879418544734E-01 + 0.935841857035E-01 0.995766603828E-01 0.105939401817E+00 0.112693470009E+00 0.119860873746E+00 + 0.127464577480E+00 0.135528501980E+00 0.144077517640E+00 0.153137429157E+00 0.162734950176E+00 + 0.172897666316E+00 0.183653984845E+00 0.195033069077E+00 0.207064755401E+00 0.219779450647E+00 + 0.233208007313E+00 0.247381573997E+00 0.262331418175E+00 0.278088718331E+00 0.294684322281E+00 + 0.312148468415E+00 0.330510466534E+00 0.349798334922E+00 0.370038390351E+00 0.391254787886E+00 + 0.413469007585E+00 0.436699285593E+00 0.460959987670E+00 0.486260923917E+00 0.512606604396E+00 + 0.539995436506E+00 0.568418866379E+00 0.597860468269E+00 0.628294987815E+00 0.659687347350E+00 + 0.691991623811E+00 0.725150012533E+00 0.759091792928E+00 0.793732314786E+00 0.828972026523E+00 + 0.864695568746E+00 0.900770957920E+00 0.937048885087E+00 0.973362153233E+00 0.100952527329E+01 + 0.104533423238E+01 0.108056643801E+01 0.111498082794E+01 0.114831811634E+01 0.118030112315E+01 + 0.121063510361E+01 0.123900796074E+01 0.126509018530E+01 0.128853432805E+01 0.130897377168E+01 + 0.132602054064E+01 0.133926187406E+01 0.134825530053E+01 0.135252200835E+01 0.135153841669E+01 + 0.134472604132E+01 0.133144140608E+01 0.131113985918E+01 0.128359157702E+01 0.124863807676E+01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 + ae wavefunction + -0.419591673479E-06 -0.445236660954E-06 -0.472305250687E-06 -0.500884925173E-06 -0.531068206171E-06 + -0.562952965377E-06 -0.596642760627E-06 -0.632247202450E-06 -0.669882317876E-06 -0.709670970157E-06 + -0.751743273549E-06 -0.796237058589E-06 -0.843298343123E-06 -0.893081857389E-06 -0.945751579095E-06 + -0.100148131688E-05 -0.106045532797E-05 -0.112286896479E-05 -0.118892937793E-05 -0.125885625057E-05 + -0.133288258579E-05 -0.141125554245E-05 -0.149423732267E-05 -0.158210611794E-05 -0.167515711327E-05 + -0.177370355614E-05 -0.187807789421E-05 -0.198863298444E-05 -0.210574338018E-05 -0.222980670049E-05 + -0.236124508686E-05 -0.250050675369E-05 -0.264806763788E-05 -0.280443315455E-05 -0.297014006557E-05 + -0.314575846823E-05 -0.333189391186E-05 -0.352918965126E-05 -0.373832904445E-05 -0.396003810621E-05 + -0.419508822539E-05 -0.444429905901E-05 -0.470854161112E-05 -0.498874151386E-05 -0.528588251725E-05 + -0.560101020839E-05 -0.593523596640E-05 -0.628974117866E-05 -0.666578172614E-05 -0.706469276477E-05 + -0.748789380520E-05 -0.793689413439E-05 -0.841329858154E-05 -0.891881365848E-05 -0.945525409868E-05 + -0.100245498207E-04 -0.106287533383E-04 -0.112700476609E-04 -0.119507546913E-04 -0.126733441838E-04 + -0.134404432655E-04 -0.142548465883E-04 -0.151195271357E-04 -0.160376477180E-04 -0.170125732291E-04 + -0.180478836822E-04 -0.191473880961E-04 -0.203151392770E-04 -0.215554495594E-04 -0.228729075576E-04 + -0.242723960099E-04 -0.257591107648E-04 -0.273385809967E-04 -0.290166907359E-04 -0.307997017578E-04 + -0.326942780077E-04 -0.347075115045E-04 -0.368469500336E-04 -0.391206264891E-04 -0.415370902338E-04 + -0.441054403792E-04 -0.468353612296E-04 -0.497371600521E-04 -0.528218071755E-04 -0.561009787541E-04 + -0.595871022176E-04 -0.632934046196E-04 -0.672339641473E-04 -0.714237648284E-04 -0.758787548062E-04 + -0.806159083152E-04 -0.856532915520E-04 -0.910101328385E-04 -0.967068971463E-04 -0.102765365426E-03 + -0.109208718933E-03 -0.116061628915E-03 -0.123350351965E-03 -0.131102831408E-03 -0.139348805092E-03 + -0.148119919962E-03 -0.157449853863E-03 -0.167374444991E-03 -0.177931829462E-03 -0.189162587521E-03 + -0.201109898875E-03 -0.213819707747E-03 -0.227340898203E-03 -0.241725480395E-03 -0.257028788379E-03 + -0.273309690165E-03 -0.290630810807E-03 -0.309058769194E-03 -0.328664429493E-03 -0.349523167966E-03 + -0.371715156200E-03 -0.395325661615E-03 -0.420445366275E-03 -0.447170705143E-03 -0.475604224753E-03 + -0.505854963647E-03 -0.538038855679E-03 -0.572279157541E-03 -0.608706901916E-03 -0.647461377632E-03 + -0.688690638341E-03 -0.732552041357E-03 -0.779212818233E-03 -0.828850678842E-03 -0.881654450829E-03 + -0.937824756232E-03 -0.997574727349E-03 -0.106113076385E-02 -0.112873333333E-02 -0.120063781758E-02 + -0.127711540679E-02 -0.135845404425E-02 -0.144495942405E-02 -0.153695604425E-02 -0.163478831840E-02 + -0.173882174815E-02 -0.184944415970E-02 -0.196706700731E-02 -0.209212674663E-02 -0.222508628119E-02 + -0.236643648517E-02 -0.251669780565E-02 -0.267642194774E-02 -0.284619364598E-02 -0.302663252522E-02 + -0.321839505467E-02 -0.342217659827E-02 -0.363871356504E-02 -0.386878566260E-02 -0.411321825733E-02 + -0.437288484423E-02 -0.464870962994E-02 -0.494167023156E-02 -0.525280049427E-02 -0.558319343043E-02 + -0.593400428227E-02 -0.630645371041E-02 -0.670183110977E-02 -0.712149805405E-02 -0.756689186960E-02 + -0.803952933881E-02 -0.854101053252E-02 -0.907302277019E-02 -0.963734470585E-02 -0.102358505368E-01 + -0.108705143308E-01 -0.115434144674E-01 -0.122567381851E-01 -0.130127862287E-01 -0.138139775855E-01 + -0.146628542996E-01 -0.155620863515E-01 -0.165144765871E-01 -0.175229656786E-01 -0.185906370974E-01 + -0.197207220752E-01 -0.209166045292E-01 -0.221818259204E-01 -0.235200900133E-01 -0.249352675010E-01 + -0.264314004551E-01 -0.280127065554E-01 -0.296835830510E-01 -0.314486103986E-01 -0.333125555181E-01 + -0.352803746019E-01 -0.373572154063E-01 -0.395484189494E-01 -0.418595205316E-01 -0.442962499902E-01 + -0.468645310902E-01 -0.495704799483E-01 -0.524204023797E-01 -0.554207900464E-01 -0.585783152843E-01 + -0.618998244709E-01 -0.653923297941E-01 -0.690629992720E-01 -0.729191448635E-01 -0.769682085087E-01 + -0.812177459231E-01 -0.856754079688E-01 -0.903489194169E-01 -0.952460549124E-01 -0.100374611944E+00 + -0.105742380623E+00 -0.111357110073E+00 -0.117226471226E+00 -0.123358015834E+00 -0.129759131487E+00 + -0.136436992474E+00 -0.143398506273E+00 -0.150650255536E+00 -0.158198435396E+00 -0.166048785958E+00 + -0.174206519886E+00 -0.182676244971E+00 -0.191461881646E+00 -0.200566575426E+00 -0.209992604279E+00 + -0.219741281025E+00 -0.229812850838E+00 -0.240206384069E+00 -0.250919664576E+00 -0.261949073908E+00 + -0.273289471686E+00 -0.284934072667E+00 -0.296874321046E+00 -0.309099762684E+00 -0.321597916090E+00 + -0.334354143130E+00 -0.347351520683E+00 -0.360570714663E+00 -0.373989858114E+00 -0.387584435372E+00 + -0.401327174519E+00 -0.415187950525E+00 -0.429133701186E+00 -0.443128357849E+00 -0.457132790725E+00 + -0.471104767691E+00 -0.484998921703E+00 -0.498766719483E+00 -0.512356422012E+00 -0.525713027989E+00 + -0.538778196066E+00 -0.551490150480E+00 -0.563783586393E+00 -0.575589602443E+00 -0.586835694684E+00 + -0.597445844316E+00 -0.607340718942E+00 -0.616437986018E+00 -0.624652715226E+00 -0.631897834510E+00 + -0.638084607775E+00 -0.643123116697E+00 -0.646922744393E+00 -0.649392668142E+00 -0.650442370237E+00 + -0.649982173269E+00 -0.647923800099E+00 -0.644180957099E+00 -0.638669934919E+00 -0.631310221677E+00 + -0.622025123195E+00 -0.610742386067E+00 -0.597394819740E+00 -0.581920915553E+00 -0.564265460645E+00 + -0.544380145344E+00 -0.522224163384E+00 -0.497764803837E+00 -0.470978034224E+00 -0.441849073512E+00 + -0.410372953728E+00 -0.376555068042E+00 -0.340411701856E+00 -0.301970542890E+00 -0.261271164549E+00 + -0.218365474934E+00 -0.173318123362E+00 -0.126206854463E+00 -0.771227997739E-01 -0.261706977118E-01 + 0.265309653866E-01 0.808498960908E-01 0.136640013874E+00 0.193741540297E+00 0.251981141124E+00 + 0.311172100787E+00 0.371114512072E+00 0.431595477829E+00 0.492389350851E+00 0.553258089799E+00 + 0.613951880087E+00 0.674210269543E+00 0.733764172796E+00 0.792339126527E+00 0.849659904580E+00 + 0.905455616556E+00 0.959462488428E+00 0.101141974424E+01 0.106105567211E+01 0.110806847980E+01 + 0.115211437455E+01 0.119281223958E+01 0.122976095463E+01 0.126255737984E+01 0.129080748835E+01 + 0.131413097418E+01 0.133216280306E+01 0.134455435589E+01 0.135097524786E+01 0.135111592592E+01 + 0.134469077582E+01 0.133144140608E+01 0.131113985918E+01 0.128359157702E+01 0.124863807676E+01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 + End of Dataset diff --git a/tests/test_data/vasp/Si_qha/static_1_1/inputs/POTCAR.spec b/tests/test_data/vasp/Si_qha/static_1_1/inputs/POTCAR.spec new file mode 100644 index 0000000000..e267321d2c --- /dev/null +++ b/tests/test_data/vasp/Si_qha/static_1_1/inputs/POTCAR.spec @@ -0,0 +1 @@ +Si diff --git a/tests/test_data/vasp/Si_qha/static_1_1/outputs/CONTCAR.gz b/tests/test_data/vasp/Si_qha/static_1_1/outputs/CONTCAR.gz new file mode 100644 index 0000000000..f388f1e80e Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_1_1/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_1_1/outputs/INCAR.gz b/tests/test_data/vasp/Si_qha/static_1_1/outputs/INCAR.gz new file mode 100644 index 0000000000..a54665e580 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_1_1/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_1_1/outputs/KPOINTS.gz b/tests/test_data/vasp/Si_qha/static_1_1/outputs/KPOINTS.gz new file mode 100644 index 0000000000..66a583ed73 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_1_1/outputs/KPOINTS.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_1_1/outputs/OUTCAR.gz b/tests/test_data/vasp/Si_qha/static_1_1/outputs/OUTCAR.gz new file mode 100644 index 0000000000..c530f83976 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_1_1/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_1_1/outputs/POSCAR.gz b/tests/test_data/vasp/Si_qha/static_1_1/outputs/POSCAR.gz new file mode 100644 index 0000000000..e0799ecc93 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_1_1/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_1_1/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_qha/static_1_1/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000..a0088cc0e1 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_1_1/outputs/POTCAR.spec.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_1_1/outputs/vasp.out.gz b/tests/test_data/vasp/Si_qha/static_1_1/outputs/vasp.out.gz new file mode 100644 index 0000000000..4366e43a81 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_1_1/outputs/vasp.out.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_1_1/outputs/vasprun.xml.gz b/tests/test_data/vasp/Si_qha/static_1_1/outputs/vasprun.xml.gz new file mode 100644 index 0000000000..8dad645fb2 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_1_1/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/INCAR b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/INCAR new file mode 100644 index 0000000000..d38dd52178 --- /dev/null +++ b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/INCAR @@ -0,0 +1,22 @@ +ALGO = Fast +EDIFF = 1e-05 +ENAUG = 1360 +ENCUT = 680 +GGA = Ps +ISMEAR = 0 +ISPIN = 1 +LAECHG = True +LASPH = True +LCHARG = True +LELF = False +LMIXTAU = True +LORBIT = 11 +LREAL = False +LVTOT = True +LWAVE = False +MAGMOM = 8*0.0 +NELM = 200 +NPAR = 4 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/KPOINTS b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/KPOINTS new file mode 100644 index 0000000000..bb41b449df --- /dev/null +++ b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/KPOINTS @@ -0,0 +1,4 @@ +pymatgen with grid density = 122 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/POSCAR b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/POSCAR new file mode 100644 index 0000000000..aa47a49313 --- /dev/null +++ b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/POSCAR @@ -0,0 +1,16 @@ +Si8 +1.0 + 5.4523789736228032 -0.0000000000000000 0.0000000000000003 + -0.0000000000000003 5.4523789736228032 0.0000000000000003 + 0.0000000000000000 0.0000000000000000 5.4523789736228032 +Si +8 +direct + -0.0000000000000000 0.0000000000000000 -0.0000000000000000 Si + 0.2500000000000000 0.2500000000000000 0.2500000000000000 Si + -0.0000000000000000 0.5000000000000000 0.5000000000000000 Si + 0.7500000000000000 0.2500000000000000 0.7500000000000000 Si + 0.2500000000000000 0.7500000000000000 0.7500000000000000 Si + 0.7500000000000000 0.7500000000000000 0.2500000000000000 Si + 0.5000000000000000 0.0000000000000000 0.5000000000000000 Si + 0.5000000000000000 0.5000000000000000 -0.0000000000000000 Si diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/POTCAR.spec b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/POTCAR.spec new file mode 100644 index 0000000000..e267321d2c --- /dev/null +++ b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/inputs/POTCAR.spec @@ -0,0 +1 @@ +Si diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/CONTCAR.gz b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/CONTCAR.gz new file mode 100644 index 0000000000..4a213c8f91 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/INCAR.gz b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/INCAR.gz new file mode 100644 index 0000000000..467812d585 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/KPOINTS.gz b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/KPOINTS.gz new file mode 100644 index 0000000000..db0c5003b2 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/KPOINTS.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/OUTCAR.gz b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/OUTCAR.gz new file mode 100644 index 0000000000..114f92b929 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/PCDAT.gz b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/PCDAT.gz new file mode 100644 index 0000000000..400f5481d5 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/PCDAT.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/POSCAR.gz b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/POSCAR.gz new file mode 100644 index 0000000000..e197a94014 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000..3ae2c420c2 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/POTCAR.spec.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/vasp.out.gz b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/vasp.out.gz new file mode 100644 index 0000000000..37e4b5fcd9 Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/vasp.out.gz differ diff --git a/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/vasprun.xml.gz b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/vasprun.xml.gz new file mode 100644 index 0000000000..9b82eb196e Binary files /dev/null and b/tests/test_data/vasp/Si_qha/static_eos_deformation_1/outputs/vasprun.xml.gz differ diff --git a/tests/vasp/flows/test_phonons.py b/tests/vasp/flows/test_phonons.py index 687e5eff3d..ddb6ac14d4 100644 --- a/tests/vasp/flows/test_phonons.py +++ b/tests/vasp/flows/test_phonons.py @@ -258,6 +258,7 @@ def test_phonon_wf_vasp_only_displacements_kpath( kpath_scheme=kpath_scheme, generate_frequencies_eigenvectors_kwargs={"tstep": 100}, create_thermal_displacements=True, + store_force_constants=True, ).make(si_structure) # run the flow or job and ensure that it finished running successfully @@ -356,6 +357,7 @@ def test_phonon_wf_vasp_only_displacements_add_inputs_raises( use_symmetrized_structure="primitive", generate_frequencies_eigenvectors_kwargs={"tstep": 100}, create_thermal_displacements=True, + store_force_constants=True, ).make( structure=si_structure, total_dft_energy_per_formula_unit=total_dft_energy_per_formula_unit, @@ -397,6 +399,7 @@ def test_phonon_wf_vasp_only_displacements_add_inputs( use_symmetrized_structure="primitive", generate_frequencies_eigenvectors_kwargs={"tstep": 100}, create_thermal_displacements=True, + store_force_constants=True, ).make( structure=si_structure, total_dft_energy_per_formula_unit=total_dft_energy_per_formula_unit, @@ -595,6 +598,7 @@ def test_phonon_wf_vasp_all_steps(mock_vasp, clean_dir, si_structure: Structure) use_symmetrized_structure=None, generate_frequencies_eigenvectors_kwargs={"tstep": 100}, create_thermal_displacements=True, + store_force_constants=True, ).make(si_structure) # run the flow or job and ensure that it finished running successfully diff --git a/tests/vasp/flows/test_qha.py b/tests/vasp/flows/test_qha.py new file mode 100644 index 0000000000..066304dc6b --- /dev/null +++ b/tests/vasp/flows/test_qha.py @@ -0,0 +1,37 @@ +from jobflow import run_locally +from pymatgen.core.structure import Structure + +from atomate2.vasp.flows.phonons import PhononMaker +from atomate2.vasp.flows.qha import QhaMaker +from atomate2.vasp.powerups import ( + update_user_incar_settings, + update_user_kpoints_settings, +) + + +def test_qha(mock_vasp, clean_dir, si_diamond: Structure): + # mapping from job name to directory containing test files + ref_paths = { + "EOS equilibrium relaxation": "Si_qha/EOS_equilibrum_relaxation", + "phonon static 1/1 eos deformation 1": "Si_qha/static_1_1", + "static eos deformation 1": "Si_qha/static_eos_deformation_1", + } + + # automatically use fake VASP and write POTCAR.spec during the test + mock_vasp(ref_paths) + + qha_maker = QhaMaker( + number_of_frames=0, + phonon_maker=PhononMaker(min_length=8, born_maker=None, bulk_relax_maker=None), + ignore_imaginary_modes=True, + skip_analysis=True, + ).make(structure=si_diamond) + + qha_maker = update_user_incar_settings(qha_maker, {"NPAR": 4, "ISMEAR": 0}) + qha_maker = update_user_kpoints_settings( + qha_maker, kpoints_updates={"reciprocal_density": 10} + ) + + # run the flow or job and ensure that it finished running successfully + responses = run_locally(qha_maker, create_folders=True, ensure_success=True) + assert len(responses) == 9