ncplugin-MagScat_O2_pdos_hydrogenated_THFO2-hydrate_mag.ncmat

NCMAT v5
#
# This ncmat file is generated by Shuqi Xu on behalf of the Work Package 2 of the 
# HighNESS project.
#
# The objective is to take into account the physics of inelastic magnetic scattering 
# of oxygen. We firstly prepared a ncmat file for the Gamma phase of solid oxygen and
# then added a supplementray section "@CUSTOM_MAGSCAT" to use the magnetic scattering 
# plugin: https://github.com/highness-eu/ncplugin-MagScat
# 
# The first five parameters represent respectively the magnetic scattering cross section
# (barn), half width at half maximum of the magnetic form factor (1/nm), zero‐field
# splitting constant (eV), the HWHM parameter (eV) which phenomenologically accounts
# for the magnetic peak broadening at elevated temperatures, and a constant between 0
# and 1 (0 and 1 represent pure Gaussian and Lorentzian, respectively).
# The last term i is an integer with 1 for magnetic up-scattering,
# -1 for down-scattering, and 0 for elastic scattering. If i is omitted, the magnetic total
# (including both inelastic and elastic) scattering is considered.
#
# Please be aware that the neutron nucleus scattering components should not be used 
# when we only need the magnetic scattering physics.
# 
# The phonon density of states (PDOS) of oxygen is the same as hydrogenated THF+O2-clathrate
# provided by Marco Bernasconi and Omar Abou El Kheir from Università di Milano-Bicocca.
#
# Gamma phase of solid oxygen (gamma-O2)
#
# Crystal structure was converted from the cif file of the entry 0015160 in the AMCSD.
# Additional reference:
# Cox D E, Samuelsen E J, Ceckurts K H
# Physical Review B7 (1973) 3102-3111
# Neutron-Diffraction determination of the crystal structure and magnetic form
# factor of gamma-oxygen
#
# The site occupancy of oxygen atom 0.25 is not taken into account in this ncmat file. 
# The occupancy can be considered by adding:
# @ATOMDB
#   #Note: Emulating site_occupancy=0.25 for O by hijacking Og299 to play the role as "sterile O".
#   Og299 1.007975973752u 0fm 0b 0b
#   O is 0.25 O 0.75 Og299
#
# Remarks: the PDOS was updated in December 2023 by Omar and Marco.
#
#NCRYSTALMATCFG[temp=1K]
@CUSTOM_MAGSCAT
  3.66  1.5  0.4e-3  0.  1.
@CELL
  cubic 6.78
@SPACEGROUP
  223
@ATOMPOSITIONS
  O   0.04360   0.04360   0.04360
  O   0.03400   0.25160   0.41510
@DYNINFO
  element O
  fraction 1
  type vdos
  vdos_egrid .0015304065183508 .45498572167187
  vdos_density .0499857 .0504167 .0535228 .055684 .0573982 .0597505 .0593479
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     .0653042 .0643382 .0646634 .066971 .0677606 .0673498 .0653374 .0657741
     .0643346 .0654217 .0644705 .0651864 .0683956 .0653697 .0659315 .0628437
     .0645869 .0620085 .0600997 .0574235 .0558743 .0554419 .050402 .0503538
     .0476978 .0468128 .0462573 .0472982 .0455358 .0465217 .0468999 .0493951
     .0506994 .0517894 .0535791 .0560615 .0566947 .0583519 .0609293 .0605107
     .0672322 .0655136 .0682719 .0663783 .0679176 .067233 .0674436 .0644109
     .0644073 .06557 .0678452 .0694714 .0706346 .0714094 .0693996 .0703733
     .0723306 .0744557 .0733663 .0718281 .0715527 .0705467 .0699452 .0684137
     .0654601 .0671453 .0675413 .0685279 .0715715 .0708449 .0763899 .0799767
     .0787672 .0804772 .0804397 .0805412 .0853703 .0836049 .0850315 .0839097
     .0840679 .0867325 .0853912 .0863953 .0898556 .0913248 .0958433 .0980898
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     .0751851 .0742388 .0710441 .0712776 .0692234 .0673867 .0646249 .0631724
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     .0164628 .01562 .0146749 .0143746 .0142655 .0133283 .0129333 .0124001
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     .00107882 .00108074 .00108046 .00107987 .00108194 .0010787 .00107995
     .00108304 .00107495 .00108023 .00108012 .00107896 .00107456 .00108077
     .00107932 .00108424 .00107953 .00108005 .00107535 .00108073 .00108016
     .00108495 .00107954 .00107665 .00107073 .00107774 .00107567 .001084 .00107767
     .00108467 .00108012 .00108235 .00107533 .00107442 .0010797 .00108565
     .00108439 .00108718 .00108532 .00108519 .00108132 .00108281 .00108321
     .00107932 .00108012 .00107668 .00108371 .00108279 .00107971 .00108478
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     .00108044 .00107688 .00107473 .00108135 .00108104 .00108316 .00107542
     .00107601 .00107354 .00107836 .0010749 .00108106 .00108175 .00107753
     .00107719 .00108011 .00108087 .00108286 .00108364 .0010803 .00108684
     .00108541 .00108145 .0010813 .00108228 .0010843 .00107344 .00107577 .00108128
     .00108277 .00107935 .00107843 .0010801 .00108369 .00107898 .00107231
     .00108457 .00107655 .00107959 .00108304 .00107633 .00107995 .00108014
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