NCMAT v4
#
# Silicon (diamond-like structure)
#
# Crystal structure was converted from the cif file of the entry 0011243 in the AMCSD.
# Additional reference: Wyckoff R W G, Crystal Structures, vol. 1, p. 7-83, 1963.
#                       https://www.crystallography.net/cod/9008565.html
#
# The VDOS curve was extracted by T. Kittelmann using the engauge digitizer
# software from Figure 6 of:
#
#   "Thermal Expansion Anomaly Regulated by Entropy"
#   Liu, Z., Wang, Y. & Shang, S.
#   Sci Rep 4, 7043 (2015).
#   https://doi.org/10.1038/srep07043
#
@CELL
  cubic 5.4307
@SPACEGROUP
  227
@ATOMPOSITIONS
  Si 1/2 1/2 0
  Si 1/4 3/4 3/4
  Si 1/2 0   1/2
  Si 1/4 1/4 1/4
  Si 0   1/2 1/2
  Si 3/4 3/4 1/4
  Si 0   0   0
  Si 3/4 1/4 3/4
@DYNINFO
  element Si
  fraction 1
  type     vdos
  vdos_egrid 0.0036920759485739 0.062149945134327
  vdos_density .0035953 .00432814 .00506097 .00582205 .0068353 .00789585
    .00896154 .0100555 .0113158 .0126527 .0139923 .0154801 .0172048 .0189005
    .0205964 .0225374 .0249541 .0275406 .0301519 .0330486 .0363929 .0397432
    .0436944 .0482983 .0529036 .0583764 .064959 .0731028 .0833569 .09807 .129743
    .176931 .208731 .216511 .219194 .222176 .225494 .230326 .234711 .241282
    .248536 .256613 .26885 .293386 .345082 .39065 .391125 .379346 .3659 .337422
    .305365 .282562 .267157 .255833 .246971 .239395 .23479 .23073 .225854
    .222862 .220625 .21893 .218082 .21598 .214941 .214065 .216463 .224803
    .227257 .199525 .144743 .0849356 .0385901 .0225609 .0220409 .0231273
    .0238936 .0249325 .0258365 .0269684 .0280858 .0292148 .0304388 .0316708
    .0329348 .0342036 .0356334 .0372156 .0387534 .0402678 .0419764 .0435383
    .0459555 .0479349 .0495281 .0520314 .0543341 .0567294 .0593492 .0622349
    .0651641 .0683311 .0716077 .0751074 .0785998 .0824495 .0865847 .0912765
    .0962289 .101373 .107162 .113565 .120807 .128998 .138308 .150439 .167284
    .195589 .227794 .220188 .18384 .153901 .136804 .12297 .110287 .0989335
    .0882451 .0801582 .0757573 .0747557 .0771857 .084534 .0988547 .115547
    .125266 .127005 .12776 .129502 .133577 .13715 .139653 .142629 .14516 .146538
    .148223 .149386 .150055 .150827 .149678 .145059 .13526 .12814 .123958
    .121108 .117473 .113667 .111366 .109756 .106496 .10334 .102002 .101516
    .0977271 .095234 .0943005 .0932852 .0916576 .11918 .311958 .647762 .825089
    .802954 .756891 .750584 .761082 .780313 .811477 .857791 .935643 1 .847694
    .507772 .305918 .2367 .1963 .166318 .140791 .11751 .0933721 .0633747 0