NCMAT v5
#
# Lead sulfide (PbS, cubic, SG-225 / Fm-3m)
#
# Valid temperatures for this structure are 0 to 1391 K.
#
# Structure converted with ncrystal_onlinedb2ncmat from:
#
#    "Second edition. Interscience Publishers, New York, Rocksalt structure"
#    Wyckoff, R. W. G. (1963)
#    Crystallography Open Database entry 9008694
#    https://www.crystallography.net/cod/9008694.html
#
# This crystal structure is also compatible with structure obtained from
#
#    https://www.crystallography.net/cod/5000087.html
#    https://www.crystallography.net/cod/9000001.html
#    https://www.crystallography.net/cod/9013400.html
#    https://www.crystallography.net/cod/9013401.html
#    https://www.crystallography.net/cod/9013402.html
#    https://www.crystallography.net/cod/9013403.html
#    https://www.materialsproject.org/materials/mp-21276
#
# The VDOS curves were calculated using Phonopy[1] input files from[2] and
# OCLIMAX[3] software by Kemal Ramic from ESS Spallation Physics group.
#
# References:
#  [1]: "First principles phonon calculations in materials science",
#        Atsushi Togo and Isao Tanaka, Scr. Mater., 108, 1-5 (2015)
#  [2]: Kyoto University database of phonon calculations.
#       Files for PbS taken from:
#       http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d021/mp-21276.html
#  [3]: Cheng, Y. Q.; Kolesnikov, A. I.; Ramirez-Cuesta, A. J., "Calculation
#       of the Thermal Neutron Scattering Cross-Section of Solids Using OCLIMAX".
#       Journal of Chemical Theory and Computation 2020, 16 (8), 5212-5217.
#
@CELL
  cubic 5.9362
@SPACEGROUP
  225
@ATOMPOSITIONS
  Pb 0 0 0
  Pb 0 1/2 1/2
  Pb 1/2 0 1/2
  Pb 1/2 1/2 0
  S 1/2 1/2 1/2
  S 1/2 0 0
  S 0 1/2 0
  S 0 0 1/2
@DYNINFO
  element  Pb
  fraction 1/2
  type     vdos
  vdos_egrid .00324989 .029999
  vdos_density .0548676 .0726466 .095184 .133557 .196222 .248141 .283687 .330403
    .398039 .47133 .579664 .746127 .939608 1 .894472 .618607 .286858 .114222
    .0725293 .0633854 .0713133 .0865069 .0990366 .108669 .122268 .141931 .168144
    .197608 .226269 .240559 .237294 .235135 .239318 .24269 .234209 .203883
    .162199 .125759 .100106 .0808099 .0589126 .0344234 .0161293 .00850401
    .00721581 .00732962 .00756449 .0079737 .00837213 .00813731 .00718444
    .00622541 .00534968 .004307 .00358464 .00342227 .00329491 .00291286
    .00261853 .0024815 .00239537 .0022992 .00202896 .00170961 .0015878 .00154317
    .00146801 .00136328 .00120641 .00109695 .00116513 .00129532 .00130052
    .00117011 .00100315 .000881977 .000810032 .000788904 .000806646 .000802839
    .000783091 .000793431 .000799968 .000736593 .000635873 .000601865 .000674372
    .000799466 .000896324 .00094739 .00102024 .00118116 .00139613 .00152679
    .0014489 .00120589 .000957866 .000785079 .000651265 .000500679 .000330376
    .00018335 8.84979e-05 3.8856e-05 1.55982e-05 5.41437e-06 1.48026e-06
    2.91231e-07
@DYNINFO
  element  S
  fraction 1/2
  type     vdos
  vdos_egrid .00349988 .029999
  vdos_density .0166382 .0272694 .0530954 .0779323 .101426 .115585 .104225
    .103308 .0945346 .0918446 .0935007 .0803428 .0694164 .0732098 .0787589
    .0777057 .0744461 .0656189 .0556033 .0571151 .0689962 .0859424 .106377
    .110993 .107196 .100516 .116286 .150786 .165099 .156915 .140621 .125704
    .158046 .211837 .227261 .220719 .233235 .274276 .312656 .361559 .44024
    .512359 .572089 .640508 .711609 .778318 .85468 .947211 1 .966938 .896489
    .811984 .729144 .709885 .746178 .748616 .688168 .645196 .649424 .686637
    .723992 .696272 .635311 .626557 .654823 .690761 .704031 .666319 .639264
    .702848 .797024 .828066 .8024 .767547 .764172 .799577 .857104 .923828 .97486
    .997107 .990264 .938817 .838746 .722956 .633251 .59532 .602999 .623262
    .636664 .65595 .700342 .765487 .816101 .813784 .76287 .704557 .661602
    .614495 .533942 .420152 .301682 .204921 .1351 .0826268 .0414652 .0150034
    .00358507