C_sg227_Diamond.ncmat

NCMAT v4
#
# Diamond.
#
# Crystal structure was converted from the cif file of the entry 0011242 in the AMCSD.
# Additional reference: Wyckoff R W G, Crystal Structures, vol. 1, p. 7-83, 1963.
#                       https://www.crystallography.net/cod/9008564.html
#
# The VDOS curve was extracted by T. Kittelmann using the engauge digitizer
# software from Figure 9 (the 0 GPa curve) of:
#
#   "High-pressure thermal expansion, bulk modulus, and phonon structure of diamond"
#   Jianjun Xie, et. al.
#   Phys. Rev. B 60, 9444 - Published 1 October 1999
#   https://doi.org/10.1103/PhysRevB.60.9444
#
@CELL
  cubic 3.56679
@SPACEGROUP
  227
@ATOMPOSITIONS
  C 1/2 0   1/2
  C 1/4 3/4 3/4
  C 1/2 1/2 0
  C 1/4 1/4 1/4
  C 0   0   0
  C 3/4 3/4 1/4
  C 0   1/2 1/2
  C 3/4 1/4 3/4
@DYNINFO
  element  C
  fraction 1
  type     vdos
  vdos_egrid 0.040474125140929 0.16831313015923
  vdos_density .0209487 .0217242 .0224996 .0232752 .0240506 .0248261 .0256017
    .0263771 .0271528 .0280637 .0289767 .0298896 .0308025 .0317155 .0326285
    .0335414 .0344544 .0354977 .0368035 .0381178 .0394321 .0407464 .0420608
    .0433751 .0446894 .0460037 .0472718 .0484702 .0496685 .050867 .0520653
    .0532636 .0544978 .055973 .0574618 .0589506 .0604897 .062336 .0642716
    .0662072 .0681428 .0700922 .0723128 .0746406 .0770915 .0796168 .0821422
    .0847387 .088066 .0916663 .0953545 .100735 .10477 .108874 .118724 .128674
    .138624 .146466 .148475 .150296 .152117 .153938 .15503 .15512 .155209
    .155298 .155388 .155477 .156136 .157812 .159487 .161162 .162837 .163607
    .164206 .164805 .165405 .166003 .166603 .167202 .167801 .168489 .169752
    .171189 .172626 .174062 .175309 .176196 .177081 .177967 .178854 .179739
    .180625 .1816 .182887 .184199 .185512 .186824 .188125 .189398 .190671
    .191944 .193241 .194751 .196337 .197923 .199509 .20146 .204209 .206919
    .209027 .21107 .214399 .218598 .22177 .21992 .201231 .190126 .185713 .196729
    .185567 .168983 .163417 .160837 .158484 .15613 .153351 .150466 .148105
    .146745 .145425 .143913 .14169 .13935 .137064 .13567 .134742 .133885 .133635
    .133492 .133348 .133205 .133061 .132957 .132987 .133021 .133054 .133088
    .133123 .133866 .135706 .137599 .140455 .143278 .145204 .147009 .148829
    .153137 .148062 .140881 .139052 .139398 .139744 .140836 .145287 .149836
    .154331 .159085 .163141 .168246 .175543 .187351 .207303 .23903 .255942
    .260539 .266819 .271473 .252462 .218718 .206477 .200154 .191453 .182016
    .175669 .168944 .159143 .151849 .145798 .139866 .134731 .130221 .125691
    .125209 .132818 .141298 .152717 .190693 .203158 .18749 .167678 .160502
    .165223 .174623 .191694 .209493 .22536 .243121 .265288 .2925 .326343 .362991
    .384053 .404082 .429381 .46865 .487029 .487541 .474025 .450322 .428985
    .427326 .432982 .442039 .453835 .467913 .49482 .529233 .561281 .6085 .700138
    .772859 .890644 1 .956028 .950543 .976436 .806266 .644307 .436769 .377621
    .346177 .326601 .303106 .285723 .275154 .265023 .255021 .247243 .239366
    .230996 .221714 .218637 .279661 .417152 .290038 .120577 .0378375 .00676022 0