NCMAT v5
#
# Aluminium carbide (Al4C3, trigonal, SG-166 / R-3m)
#
# Under usual conditions this phase exists from 0 to 2470K.
#
# Structure converted with ncrystal_onlinedb2ncmat from:
#
#    "Die Struktur des Aluminiumcarbids"
#    von Stackelberg, M. and Schnorrenberg, E. (1934)
#    Crystallography Open Database entry 1540874
#    https://www.crystallography.net/cod/1540874.html
#
# This crystal structure is also compatible with structure obtained from
# https://www.materialsproject.org/materials/mp-1591
#
# 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 Al4C3 taken from:
#       http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d001/mp-1591.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 3.329 !! 24.98
  angles 90 90 120
@SPACEGROUP
  166
@ATOMPOSITIONS
  Al 0 0 .128
  Al 0 0 .872
  Al 2/3 1/3 .46133333333333333
  Al 2/3 1/3 .20533333333333333
  Al 1/3 2/3 .79466666666666667
  Al 1/3 2/3 .53866666666666667
  Al 0 0 .293
  Al 0 0 .707
  Al 2/3 1/3 .62633333333333333
  Al 2/3 1/3 .04033333333333333
  Al 1/3 2/3 .95966666666666667
  Al 1/3 2/3 .37366666666666667
  C 0 0 .217
  C 0 0 .783
  C 2/3 1/3 .55033333333333333
  C 2/3 1/3 .11633333333333333
  C 1/3 2/3 .88366666666666667
  C 1/3 2/3 .44966666666666667
  C 0 0 0
  C 2/3 1/3 1/3
  C 1/3 2/3 2/3
@DYNINFO
  element  Al
  fraction 4/7
  type     vdos
  vdos_egrid .0164994 .109496
  vdos_density .165105 .214156 .219548 .267247 .328689 .41309 .511308 .526762
    .729497 .668521 .58316 .475745 .510685 .58194 .653036 .681047 .833575
    .681102 .675677 .73399 .826392 .799321 .740687 .797884 1 .841591 .627997
    .377968 .29616 .288785 .339591 .410492 .411493 .475758 .545879 .615668
    .557563 .539226 .597553 .647425 .56779 .49729 .45301 .439966 .389359 .317504
    .293403 .25866 .251141 .252114 .227022 .227527 .243316 .240216 .222367
    .204196 .194844 .243025 .251119 .27382 .271924 .254773 .245238 .242468
    .238632 .242006 .273453 .312714 .28768 .244229 .181638 .0852675 .058871
    .0610166 .0552781 .0469138 .037362 .0264629 .0135548 .00388391 .000504739
    2.6006e-05 3.5498e-07 9.83039e-10 0r2 8.18845e-11 5.44301e-08 8.75775e-06
    .000363735 .00467283 .0240159 .0556963 .0722056 .0783387 .0997812 .202366
    .403256 .50582 .426323 .305132 .234935 .173038 .126598 .105903 .0868363
    .0758602 .0644789 .0543251 .0464741 .0401074 .035836 .033005 .0315901
    .029319 .0271623 .0270897 .0274692 .0252474 .0185707 .0110136 .00638128
    .00407581 .00275971 .00144968
@DYNINFO
  element  C
  fraction 3/7
  type     vdos
  vdos_egrid .0187494 .109496
  vdos_density .037681 .0479218 .0536909 .0610779 .0549146 .0583402 .0476852
    .0469953 .0473714 .0475922 .0527558 .055465 .0522703 .0603696 .0500297
    .0497553 .0558642 .0562652 .0516007 .0501987 .0505353 .0638487 .0574726
    .0505527 .0432957 .0433845 .0442236 .0476573 .0562135 .0595323 .0683487
    .0783057 .0847564 .0685038 .0682689 .0803486 .0855808 .066418 .0574427
    .0517579 .047893 .0392183 .0321352 .0303125 .0546727 .172355 .277653 .34105
    .464605 .478474 .340541 .273336 .189864 .160789 .143637 .141476 .145462
    .117269 .108243 .102861 .125316 .147467 .129905 .119866 .132749 .131378
    .127674 .1318 .134748 .163353 .175103 .163253 .144054 .118447 .0887859
    .0527094 .0175049 .00252202 .000137747 1.91096e-06 5.31193e-09 0r2
    3.45612e-10 2.2998e-07 3.71532e-05 .0015645 .0207755 .110544 .255235 .313267
    .313022 .342216 .50109 .820438 1 .916153 .759842 .655009 .549257 .490995
    .459331 .36179 .289822 .226402 .173137 .137999 .113841 .0982939 .0883254
    .0826037 .0751998 .0685379 .066942 .0661942 .0596976 .0432151 .0251002
    .014103 .00870062 .00575824 .00300498