NCMAT v7
#
# Al (cubic, SG-225)
#
# Atoms per unit cell: 4xAl
#
# Structure converted (with NCrystal.cifutils module) from:
#
#   "Hydrogen in the Metal&#x2212;Organic Framework Cr MIL-53"
#   Mulder, Fokko M., et al. [The Journal of Physical Chemistry C, 2010]
#   DOI: https://dx.doi.org/10.1021/jp102463p
#   Crystallography Open Database entry 1502689
#   https://www.crystallography.net/cod/1502689.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 : ignoring uiso info present in CIF input for "Al" since uiso_temperature parameter value is not provided
#
# WARNING: Fallback (dummy) Debye temperature value was used for 1 atom!
#
# NOTICE: crystal structure was verified with spglib to be self-consistent.
#
@CELL
  cubic 4.0339
@SPACEGROUP
  225
@ATOMPOSITIONS
  Al 0 0 0
  Al 0 1/2 1/2
  Al 1/2 0 1/2
  Al 1/2 1/2 0
@DYNINFO
  # WARNING: Using fallback Debye temperature value!
  element Al
  fraction 1
  type vdosdebye
  debye_temp 300
