NCMAT v4
#
# Beryllium
#
# Crystal structure was converted from the cif file of the entry 0011165 in the AMCSD.
# Additional reference: Wyckoff R W G, Crystal Structures, vol. 1, p. 7-83, 1963.
#                       https://www.crystallography.net/cod/9008488.html
#
# The VDOS is the same as used to generate the scattering kernels shipped with
# the ENDF/B-VIII release (extracted from the file tsl-Be-metal.leapr).
#
# This crystal structure is also compatible with structure obtained from:
#
#   https://www.materialsproject.org/materials/mp-87
#
@CELL
  lengths 2.2866 !! 3.5833
  angles 90 90 120
@SPACEGROUP
  194
@ATOMPOSITIONS
  Be 1/3 2/3 1/4
  Be 2/3 1/3 3/4
@DYNINFO
  element Be
  fraction 1
  type vdos
  vdos_egrid .00069552 .08763552
  vdos_density .00072477 .0037084 .0080087 .010642 .015897 .027372 .041843
    .050214 .065036 .083674 .099329 .11977 .14296 .16484 .18945 .21887 .23537
    .26166 .30003 .34054 .38728 .42481 .47598 .5189 .574 .6297 .65754 .72042
    .79118 .86756 .92948 1.003 1.1163 1.2048 1.287 1.4139 1.5249 1.6221 1.7638
    1.8924 2.0388 2.2056 2.3709 2.5558 2.7595 3.0108 3.2603 3.5066 3.7442 4.0067
    4.3677 4.7164 5.082 5.5881 6.0898 6.551 7.0877 7.5931 8.0736 8.6232 9.2283
    9.9334 10.613 11.278 11.973 12.784 13.744 14.739 15.918 17.654 19.834 21.455
    22.574 23.744 24.9 26.227 27.931 29.747 29.884 27.358 24.817 23.69 23.242
    23.624 23.473 22.368 21.447 20.724 21.121 24.24 27.607 27.643 25.431 23.755
    23.377 23.41 23.504 23.647 23.681 23.805 23.714 23.385 23.05 22.244 21.008
    19.536 18.341 18.075 18.606 19.599 21.037 23.193 24.016 23.573 25.664 30.187
    31.256 27.257 22.765 14.893 6.8192 3.8444 2.4718 1.3358 .35968 0