NCMAT v5
#
# Zinc Oxide (ZnO, hexagonal, SG-186 / P6_3mc)
#
# Valid temperatures for this structure are 0 to 2200 K.
#
# Structure converted with ncrystal_onlinedb2ncmat from:
#
#    "Anharmonic thermal vibrations in ZnO  Model: 2-c, at T = 473 K"
#    Kihara, K. and Donnay, G. (1985)
#    Crystallography Open Database entry 9004179
#    https://www.crystallography.net/cod/9004179.html
#
# This crystal structure is also compatible with structure obtained from
# https://www.materialsproject.org/materials/mp-2133
#
# 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 ZnO taken from:
#       http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d002/mp-2133.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
  lengths 3.2533 !! 5.2073
  angles 90 90 120
@SPACEGROUP
  186
@ATOMPOSITIONS
  Zn 1/3 2/3 0
  Zn 2/3 1/3 1/2
  O 1/3 2/3 .382
  O 2/3 1/3 .882
@DYNINFO
  element  O
  fraction 1/2
  type     vdos
  vdos_egrid .00724975 .0709976
  vdos_density .0212807 .0230387 .0260117 .0286158 .0304662 .0318068 .0340084
    .0368206 .0402244 .0468606 .0537214 .0597157 .0670651 .0762653 .086239
    .0937878 .103595 .118474 .136046 .143403 .133529 .120659 .114 .108628
    .102412 .0980581 .095006 .0931374 .0917094 .0895138 .0870646 .0829874
    .078664 .0769525 .074843 .0689761 .0635474 .0605137 .0577646 .0549853
    .0525596 .0495229 .0467529 .0456315 .0450714 .0444751 .0442967 .0446856
    .0445165 .040142 .031136 .0225586 .0163478 .0113561 .0082988 .00761593
    .00820752 .00915538 .00998416 .0102747 .0102785 .0103391 .0104799 .0108557
    .011406 .0117443 .0117845 .01217 .0130593 .0134657 .0133862 .0137653
    .0145451 .015289 .0159084 .0163102 .0167838 .0175171 .0181122 .0187393
    .0200541 .0215733 .0222779 .0223906 .0224439 .0221686 .021753 .0217066
    .0214775 .0202666 .0181936 .0159444 .0140245 .012376 .0106286 .00862396
    .00656877 .00476941 .00332557 .00216126 .00123173 .000571228 .0001996
    4.91686e-05 8.13473e-06 8.75832e-07 6.01819e-08 2.60614e-09 6.90915e-11 0r37
    6.60613e-12 2.24769e-10 5.40843e-09 9.34779e-08 1.16321e-06 1.04492e-05
    6.80479e-05 .000323504 .0011362 .00300906 .00621556 .0105198 .0154248
    .0204049 .0247571 .028021 .031097 .0363718 .0460674 .060488 .0779864
    .0965122 .115518 .136368 .159983 .184651 .208082 .231275 .257889 .289648
    .324882 .362443 .404783 .455784 .517326 .589561 .672176 .762038 .850486
    .925922 .978242 1 .987738 .945457 .884836 .820175 .762844 .718737 .688183
    .667773 .653646 .643651 .636741 .632019 .629183 .628256 .627528 .6223
    .607083 .579995 .545278 .510956 .483171 .462181 .443028 .419428 .387973
    .350211 .31097 .274494 .242242 .213804 .189603 .173333 .171574 .189751
    .228219 .282781 .348364 .421153 .497557 .572721 .641352 .700579 .751892
    .799609 .846393 .889024 .917115 .915918 .873457 .789098 .676751 .558371
    .452441 .36669 .299085 .243591 .195192 .151686 .112931 .0795194 .0520959
    .0311378 .0166446 .00781952 .00318447 .00111266 .000330969 8.3306e-05
@DYNINFO
  element  Zn
  fraction 1/2
  type     vdos
  vdos_egrid .00724975 .0709976
  vdos_density .105315 .115433 .131694 .146621 .158437 .168175 .182484 .200086
    .221922 .26266 .306011 .346649 .39671 .459618 .529481 .589456 .670073
    .789486 .930502 1 .945986 .868497 .833864 .80829 .776554 .756805 .746347
    .745396r2 .738068 .731703 .713635 .691455 .689246 .681095 .639184 .602843
    .58494 .565629 .549739 .538327 .517611 .499316 .498441 .501283 .502675
    .511204 .528538 .538699 .49157 .377208 .258591 .167158 .0990364 .0615015
    .0520712 .0556993 .0629548 .0697157 .072629 .073479 .0749434 .0773811 .08183
    .087464 .0913366 .0932189 .0985277 .108247 .113956 .115989 .122704 .133513
    .144671 .155578 .165513 .177495 .193611 .210782 .233123 .26977 .314468
    .352108 .382183 .410834 .443079 .501726 .607894 .731666 .809886 .817263
    .786509 .758867 .739614 .702815 .622675 .504371 .380998 .275268 .186531
    .111105 .0535357 .01924 .00482832 .000808137 8.76254e-05 6.04693e-06
    2.62577e-07 6.98715e-09 0r37 1.635e-12 5.56052e-11 1.33767e-09 2.31133e-08
    2.87496e-07 2.581e-06 1.67919e-05 7.9709e-05 .000279274 .000736748 .00151263
    .00253772 .00367921 .00480476 .0057473 .00640062 .00698077 .00805338 .010146
    .0133351 .0172254 .0212956 .0253375 .0295741 .0341736 .0387717 .0428868
    .0467172 .0510133 .0561349 .0617311 .0674983 .0738037 .0813034 .0902681
    .100589 .112057 .124097 .135383 .144251 .14936 .14982 .145295 .136495
    .125222 .113633 .103385 .0952473 .0891591 .0845666 .0809088 .0778917
    .0753693 .0731777 .0711886 .069345 .0674823 .0651808 .0619367 .057592
    .0526063 .0478148 .0438358 .0406792 .0378646 .0348508 .0314215 .0277919
    .0243874 .0215153 .0192041 .0172301 .015282 .0132679 .0115364 .0106895
    .0111197 .0127448 .015135 .0178051 .0204176 .0228438 .0251451 .027525
    .0302584 .0335864 .0375815 .0420213 .0462935 .0494184 .0503688 .0486561
    .0447178 .0396724 .0346265 .0301387 .0261827 .0224638 .0187578 .0150529
    .011493 .00825818 .00550207 .00333643 .00180618 .000858063 .000352899
    .000124367 3.72683e-05 9.43948e-06