NCMAT v7
#
# Ge (cubic, SG-227)
#
# Atoms per unit cell: 8xGe
#
# Structure converted (with NCrystal.cifutils module) from:
#
#   "Precise lattice constants of germanium, aluminum, gallium arsenide, uranium,
#    sulphur, quartz and sapphire
#    Sample: at T = 24.6 C"
#   Cooper, A. S. [Acta Crystallographica, 1962]
#   DOI: https://dx.doi.org/10.1107/S0365110X62001474
#   Crystallography Open Database entry 9011050
#   https://www.crystallography.net/cod/9011050.html
#
# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
#                   verified!  In particular the @DYNINFO sections might need
#                   post-editing. Before distributing this file to other people,
#                   please review this, amend the comments here to document,
#                   anything done, and remove this notice.
#
# Notice: The following WARNINGS were emitted when loading the CIF data:
#
#   NCrystalUserWarning : SG-227 available in multiple choices ("F d -3 m:1", "F d -3 m:2") and which one was not encoded explicitly in the _space_group_name_H-M_alt CIF field. Consider overriding the space group explicitly when loading this file.
#
# WARNING: Fallback (dummy) Debye temperature value was used for 1 atom!
#
# NOTICE: crystal structure was verified with spglib to be self-consistent.
#
@CELL
  cubic 5.65754
@SPACEGROUP
  227
@ATOMPOSITIONS
  Ge 0 0 0
  Ge 0 1/2 1/2
  Ge 1/4 1/4 1/4
  Ge 1/4 3/4 3/4
  Ge 1/2 0 1/2
  Ge 1/2 1/2 0
  Ge 3/4 1/4 3/4
  Ge 3/4 3/4 1/4
@DYNINFO
  # WARNING: Using fallback Debye temperature value!
  element Ge
  fraction 1
  type vdosdebye
  debye_temp 300
