NCMAT v7
#
# LaMnO3 (orthorombic, SG-62)
#
# Atoms per unit cell: 4xLa+4xMn+12xO
#
# Structure converted (with NCrystal.cifutils module) from:
#
#   "Neutron-diffraction of the Jahn-Teller transition in stoichiometric La
#   Mn O3"
#   Rodriguez-Carvajal, J, et al. [Physical Review, Serie 3. B - Condensed Matter (18,1978-), 1998]
#   Crystallography Open Database entry 1006141
#   https://www.crystallography.net/cod/1006141.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 : Structure received major corrections by spglib (at the 50% level)
#
# WARNING: Fallback (dummy) Debye temperature values were used for 3 atoms!
#
# NOTICE: crystal structure was verified with spglib to be self-consistent.
#
@CELL
  lengths 5.7473 7.6929 5.5367
  angles 90 90 90
@SPACEGROUP
  62
@ATOMPOSITIONS
  La .049 1/4 .9922
  La .451 3/4 .4922
  La .549 1/4 .5078
  La .951 3/4 .0078
  Mn 0 0 1/2
  Mn 0 1/2 1/2
  Mn 1/2 0 0
  Mn 1/2 1/2 0
  O .0126 3/4 .5745
  O .1934 .5384 .2256
  O .1934 .9616 .2256
  O .3066 .0384 .7256
  O .3066 .4616 .7256
  O .4874 1/4 .0745
  O .5126 3/4 .9255
  O .6934 .5384 .2744
  O .6934 .9616 .2744
  O .8066 .0384 .7744
  O .8066 .4616 .7744
  O .9874 1/4 .4255
@DYNINFO
  # WARNING: Using fallback Debye temperature value!
  element La
  fraction 1/5
  type vdosdebye
  debye_temp 300
@DYNINFO
  # WARNING: Using fallback Debye temperature value!
  element Mn
  fraction 1/5
  type vdosdebye
  debye_temp 300
@DYNINFO
  # WARNING: Using fallback Debye temperature value!
  element O
  fraction 3/5
  type vdosdebye
  debye_temp 300
