NCMAT v4
#
# Barium (bcc)
#
# Crystal structure converted from the cif file of the entry 0011207 in the AMCSD
# Additional reference: Wyckoff R W G, Crystal Structures, vol. 1, p. 7-83, 1963.
#                       https://www.crystallography.net/cod/9008529.html
#
# VDOS curve at 295K is taken from:
#
#    Oli, B.A. (1988). Microscopic theory of the phonon frequencies in BCC
#    barium (IC--88/322). International Atomic Energy Agency (IAEA)
#
# However, note that the VDOS curve in the reference had almost linear behaviour
# at low E, so we force ~E^2 behaviour below 2.4meV, to not get inflated
# quasy-elastic scattering. This also moves up the derived Debye temperature
# towards the catalogued value (89.6K) derived from the Debye-waller factor at
# 293K compiled in the supplement of Acta Cryst., A52, p. 456-470, 1996.
#
@CELL
  cubic 5.025
@SPACEGROUP
  229
@ATOMPOSITIONS
  Ba 1/2 1/2 1/2
  Ba   0   0   0
@DYNINFO
  element  Ba
  fraction 1
  type     vdos
  vdos_egrid 0.0024132861508069 0.0091978075936412
  vdos_density .531495 .55588 .570281 .575456 .579918 .584166 .588218 .593424
    .59863 .604238 .609398 .613639 .61154 .606213 .59878 .592221 .586459 .580933
    .575868 .570855 .565899 .560943 .55623 .551607 .547053 .542886 .538718 .5348
    .531279 .527758 .524358 .521528 .518698 .516169 .513721 .512994 .512284
    .512567 .51285 .513682 .515755 .517299 .518613 .520795 .523725 .526707
    .529839 .533296 .537504 .542682 .548512 .555306 .562247 .569359 .576872
    .584596 .594881 .605123 .614949 .62495 .634604 .642453 .649261 .6551 .659725
    .661058 .65817 .6531 .648432 .643856 .639682 .635507 .631486 .627484 .623372
    .619222 .616721 .614497 .612199 .609851 .607575 .606232 .604889 .604039
    .603401 .602763 .602125 .602191 .6026 .60301 .603419 .604268 .605513 .606793
    .608263 .609733 .611203 .613038 .614885 .616996 .619529 .622062 .624732
    .627569 .630406 .633244 .636972 .641147 .64537 .649762 .654155 .658756
    .663859 .668963 .674875 .681462 .68805 .695462 .70307 .710693 .719835
    .728977 .738522 .748642 .758914 .771037 .78316 .795361 .807637 .821511
    .840357 .866186 1 .93438 .802568 .699857 .57233 .213072 .172048 .143894
    .12205 .100942 .084673 .0689349 .0527215 .0389545 .0248723 .0131813
    .00148669 0