NCMAT v4
#
# Uraninite (UO2)
#
# Crystal structure converted from the cif file of the entry 0011728 in the AMCSD
# Additional reference: Wyckoff R W G, Crystal Structures, vol. 1, p. 239-444, 1963.
#                       https://www.crystallography.net/cod/9009049.html
#
# VDOS curves at 600K taken from (NB: for other temperatures see below!):
#
#     "Combining density functional theory and Monte Carlo neutron transport
#      calculations to study the phonon density of states of UO2 up to 1675 K
#      by inelastic neutron scattering"
#     G. Noguere, J. P. Scotta, S. Xu, A. Filhol, J. Ollivier, E. Farhi,
#     Y. Calzavarra, S. Rols, B. Fak, J.-M. Zanotti, and Q. Berrod
#     Phys. Rev. B 102, 134312 - Published 30 October 2020
#     https://doi.org/10.1103/PhysRevB.102.134312
#
# The paper above provided VDOS curves at 300K, 350K, 420K, 600K, 900K, 1200K,
# and 1675K. Most users will likely get decent performance for materials at most
# temperatures, from simply using the VDOS in the present file. But for those
# wishing slightly more realism, files with specific VDOS for all the listed
# temperatures are also available at:
#
# https://github.com/mctools/ncrystal-extra/tree/master/data/validated
#
@CELL
  cubic 5.4682
@SPACEGROUP
  225
@ATOMPOSITIONS
  U 1/2   0 1/2
  O 1/4 3/4 3/4
  O 1/4 1/4 3/4
  U 1/2 1/2   0
  O 1/4 1/4 1/4
  O 1/4 3/4 1/4
  U   0   0   0
  O 3/4 3/4 1/4
  O 3/4 1/4 1/4
  U   0 1/2 1/2
  O 3/4 1/4 3/4
  O 3/4 3/4 3/4
@DYNINFO
  element  O
  fraction 2/3
  type     vdos
  vdos_egrid 0.0072 0.08
  vdos_density .0111843 .0125824 .0139804 .0155782 .0173757 .0217695 .0263631
    .0307569 .0351508 .0341522 .0323547 .027162 .0231676 .0219692 .0203715
    .0193729 .0189734r2 .0191732 .0195726 .019972 .0209706 .022169 .027162
    .0343519 .0417416 .0499301 .0601158 .0730977 .0880767 .103855 .118834
    .131616 .141602 .148592 .152786 .154184 .156181 .159776 .16437 .170162
    .176952 .183942 .190533 .196924 .203116 .209307 .215498 .222289 .232275
    .24965 .27142 .296984 .323547 .350709 .37867 .40703 .434791 .460555 .482524
    .498502 .506491 .507889 .50689 .499101 .488316 .475934 .463751 .454564
    .447773 .441782 .436389 .430997 .426603 .423208 .42161 .420611 .420411
    .42141 .424206 .427801 .431995 .436189 .441981 .452367 .463152 .469742r2
    .46455 .463751 .455163 .434991 .403235 .373877 .362093 .3573 .356501 .366487
    .401438 .424606 .440383 .447773 .438786 .426203 .417416 .418015 .424406
    .43579 .448772 .462552 .476932 .492311 .509686 .533453 .570202 .628121
    .714799 .815059 .904134 .965049 1 .996006 .932694 .812862 .653485 .47134
    .298582 .159577 .0695027 .0325544 .0131815 .00499301 .00219692 .00139804
    .00119832 .000998602 .00159776 .00279609 .00559217 .0113841 .0223687
    .0381466 .0577192 .0768924 .0944677 .111843 .130817 .152986 .179149 .210505
    .24965 .323347 .427801 .512882 .559617 .571999 .531456 .454963 .375874
    .31456 .267426 .232075 .202916 .180747 .161374 .145596 .133214 .122828
    .113841 .105852 .0988616 .0930697 .0884761 .0848812 .0808868 .0754943
    .0689035 .0619133 .0525265 .0425404 .0383463r2 0
@DYNINFO
  element  U
  fraction 1/3
  type     vdos
  vdos_egrid 0.004 0.08
  vdos_density .0146953 .0180077 .0216815 .0257769 .0302939 .0353529 .0411949
    .0478198 .0554083 .0642616 .0748013 .0872079 .101903 .120332 .143821 .181462
    .262106 .496989 .773368 .913214 1 .815647 .632197 .495844 .394001 .323055
    .280294 .264093 .259757 .262106 .262166 .259636 .251265 .245122 .259696
    .301735 .401831 .487834 .572212 .529029 .423091 .318357 .230185 .169417
    .131474 .10913 .0990123 .0911226 .0830523 .0748013 .061973 .0458323 .0344495
    .0276439 .023127 .0210793 .0192725 .0193327 .0201759 .0217417 .0243315
    .0281258 .0338473 .0393881 .0427006 .0440858 .0433028 .0404119 .0364972
    .0322212 .0286076 .0258371 .0236088 .021802 .0202963 .0189713 .017827
    .016743 .0158396 .0149964 .0142134 .013551 .0129487 .0124066 .0118646
    .0113828 .0109612 .0105999 .0102385 .00987714 .00951578 .00915442 .00885329
    .0084317 .00801012 .00746808 .00698627 .00644423 .00572151 .00475789
    .00361359 .00271019 .00210793 .00180679 .00162611 .00144543 .00126476
    .00108408 .000963623 .000903397 .00084317 .000903397 .000963623 .00102385
    .00108408 .00120453 .00138521 .00156589 .00174657 .00192725 .00210793
    .00234883 .00258974 .00283064 .003192 .00355336 .00403517 .00427608 .0043363
    .00403517 .00331245 .00234883 .00138521 .000542038 .000180679 6.02265e-05
    0r10 2.08952e-18 6.02265e-05 .000180679 .000421585 .000782944 .00138521
    .0020477 .00283064 .00397495 .00536015 .00692604 .00855216 .00987714
    .0110214 .0119851 .0129487 .0138521 .0142737 .014635 .0145748 .0142737
    .0139123 .013551 .0130691 .0124669 .0118044 .0110214 .0102987 .00969646
    .00921465 .00879306 .0084317 .00801012 .00752831 .00698627 .00662491
    .00632378 .00620332 .0061431r2 .00608287 .00590219 .00566129r2 0