NCMAT v7
#
# ClNa (cubic, SG-225)
#
# Atoms per unit cell: 4xCl+4xNa
#
# Structure converted (with NCrystal.cifutils module) from:
#
#   "Accuracy of an automatic diffractometer. measurement of the sodium
#   chloride structure factors"
#   Abrahams, S C and Bernstein, J L [Acta Crystallographica (1,1948-23,1967), 1965]
#   DOI: https://dx.doi.org/10.1107/S0365110X65002244
#   Crystallography Open Database entry 1000041
#   https://www.crystallography.net/cod/1000041.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.
#
# WARNING: Fallback (dummy) Debye temperature values were used for 2 atoms!
#
# NOTICE: crystal structure was verified with spglib to be self-consistent.
#
@CELL
  cubic 5.62
@SPACEGROUP
  225
@ATOMPOSITIONS
  Cl 0 0 1/2
  Cl 0 1/2 0
  Cl 1/2 0 0
  Cl 1/2 1/2 1/2
  Na 0 0 0
  Na 0 1/2 1/2
  Na 1/2 0 1/2
  Na 1/2 1/2 0
@DYNINFO
  # WARNING: Using fallback Debye temperature value!
  element Cl
  fraction 1/2
  type vdosdebye
  debye_temp 300
@DYNINFO
  # WARNING: Using fallback Debye temperature value!
  element Na
  fraction 1/2
  type vdosdebye
  debye_temp 300
