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HighNESS_1088D2O_64TDF_128O2_sg1_ClathrateHydrate-sII.ncmat
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HighNESS_1088D2O_64TDF_128O2_sg1_ClathrateHydrate-sII.ncmat
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NCMAT v7
#
# The cif file and the phonon density of states (PDOS) are provided by Marco
# Bernasconi and Omar Abou El Kheir from Università di Milano-Bicocca.
#
# The cif file for the model is optimized with the classical forcefield used in
# MD in a large supercell which is 2x2x2 cubic cells with 136 heavy water molecules,
# 8 deuterated tetrahydrofuran (TDF) molecules and 16 oxygen molecules each. In total,
# the unit cell is composed of 1088 D2O, 64 TDF and 128 O2. The crystal structure
# was verified with spglib to be self-consistent.
#
# The PDOS are obtained by merging the PDOS from classical MD in the low frequency
# region (translational and librational modes of rigid molecules) with the DFT
# PDOS for the intramolecular modes. We used X1 and X2 to distinguish D and O in
# the TDF molecules, respectively. X3 is used for O in the oxygen molecules.
#
# Remarks: the PDOS was updated in December 2023 by Omar and Marco.
#
# This ncmat file is generated by Shuqi Xu on behalf of the Work Package 2 of the
# HighNESS project using the NCrystal internal tool NCMATComposer.
#
@ATOMDB
X1 is D
X2 is O
X3 is O
@CELL
lengths 34.26 !! !!
angles 90 90 90
@SPACEGROUP
1
@ATOMPOSITIONS
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