NCMAT v5
#
# Calcium oxide (CaO, cubic, SG-225 / Fm-3m)
#
# Under usual conditions this phase exists from 0 to 2886K.
#
# Structure converted with ncrystal_onlinedb2ncmat from:
#
#    "Structural and electrical properties of calcium and strontium hydrides"
#    Verbraeken, Maarten C., et al. (2009)
#    DOI: https://dx.doi.org/10.1039/b820173k
#    Crystallography Open Database entry 7200686
#    https://www.crystallography.net/cod/7200686.html
#
# This crystal structure is also compatible with structure obtained from:
#
#   https://www.crystallography.net/cod/1000044.html
#   https://www.crystallography.net/cod/1011094.html
#   https://www.crystallography.net/cod/1011095.html
#   https://www.crystallography.net/cod/1011327.html
#   https://www.crystallography.net/cod/9006694.html
#   https://www.crystallography.net/cod/9006712.html
#   https://www.crystallography.net/cod/9006731.html
#   https://www.materialsproject.org/materials/mp-2605
#
# 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 CaO taken from:
#       http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d002/mp-2605.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 4.81072
@SPACEGROUP
  225
@ATOMPOSITIONS
  Ca   0   0   0
  Ca 1/2 1/2   0
  Ca 1/2   0 1/2
  Ca   0 1/2 1/2
  O  1/2 1/2 1/2
  O    0   0 1/2
  O    0 1/2   0
  O  1/2   0   0
@DYNINFO
  element  Ca
  fraction 1/2
  type     vdos
  vdos_egrid .0149995 .0609979
  vdos_density .101099 .125546 .140702 .143356 .160528 .179008 .202998 .23703
    .227653 .30101 .347022 .351434 .528978 .741117 1 .922882 .699701 .629186
    .561974 .555387 .499941 .434272 .412103 .376032 .344985 .356561 .31125
    .325927 .300106 .276503 .284356 .269874 .252029 .222836 .242365 .191286
    .165898 .194223 .193417 .259444 .411065 .602384 .698312 .615315 .544815
    .488787 .443206 .368449 .225054 .123688 .0840035 .0770676 .0795088 .0875886
    .10995 .135646 .146833 .140006 .120084 .103434 .0872401 .0691029 .0413902
    .0196951 .0124908 .0109654 .0112859 .0143995 .0171355 .0161021 .0152374
    .016328 .0151708 .0146991 .0200569 .0274453 .0268666 .0233674 .0237768
    .0297836 .0404465 .0444245 .0426571 .0536432 .0804756 .0965904 .0811008
    .050617 .0284801 .0157534 .00738624 .00235215 .000396789
@DYNINFO
  element  O
  fraction 1/2
  type     vdos
  vdos_egrid .0169994 .0609979
  vdos_density .0183823 .0192724 .0203241 .022126 .019622 .0243065 .0254949
    .0211358 .0279666 .028071 .0269658 .0280426 .0254641 .0252228 .0236532
    .0234208 .0189469 .0171236 .0152058 .012679 .0118354 .0109395 .0093029
    .00991573 .0107017 .00829932 .00898801 .0105516 .00839402 .00890151 .0124027
    .0102316 .0154495 .0349941 .0524323 .0775352 .115796 .163426 .266307 .437722
    .670714 .94033 1 .878477 .616334 .39573 .259244 .181229 .149881 .155474
    .164903 .16453 .143618 .0915654 .052055 .0362734 .0333346 .0400835 .0486757
    .0617976 .0721126 .0696152 .0690539 .0748423 .0735929 .0697945 .0756551
    .0828562 .0758533 .0716343 .0853683 .0998818 .100428 .0957254 .0989341
    .111477 .133391 .146988 .149969 .178512 .241716 .284093 .23512 .131054
    .0604995 .0299402 .0136442 .00429658 .000720278