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Copy pathHighNESS_C8Rb_sg70.ncmat
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HighNESS_C8Rb_sg70.ncmat
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NCMAT v7
#
# C8Rb (orthorombic, SG-70)
#
# Atoms per unit cell: 64xC+8xRb
#
# Structure converted (with NCrystal.cifutils module) from:
#
# CIF file: RbC8_mp-568643_conventional_standard.cif
#
# CIF file from The Materials Project: https://next-gen.materialsproject.org/
#
# Reference:
# Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek,
# S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A.,
# 2013. “Commentary: The Materials Project: A materials genome
# approach to accelerating materials innovation”. APL Materials, 1(1), 07, p. 011002.
#
# WARNING: Fallback (dummy) Debye temperature values were used for 2 atoms!
#
# NOTICE: crystal structure was verified with spglib to be self-consistent.
#
@CELL
lengths 4.97329 8.61873 22.9807
angles 90 90 90
@SPACEGROUP
70
@ATOMPOSITIONS
C .0001120000000003 .1665665 .3750165
C .0001120000000003 .3334335 .1249835
C .0001120000000003 .6665665 .8750165
C .0001120000000003 .8334335 .6249835
C .0001414999999998 .1666315 .876071
C .0001414999999998 .3333685 .623929
C .0001414999999998 .6666315 .376071
C .0001414999999998 .8333685 .123929
C .2498585 .0833685 .373929
C .2498585 .4166315 .126071
C .2498585 .5833685 .873929
C .2498585 .9166315 .626071
C .249888 .0834335 .8749835
C .249888 .4165665 .6250165
C .249888 .5834335 .3749835
C .249888 .9165665 .1250165
C .250112 .0834335 .6250165
C .250112 .4165665 .8749835
C .250112 .5834335 .1250165
C .250112 .9165665 .3749835
C .2501415 .0833685 .126071
C .2501415 .4166315 .373929
C .2501415 .5833685 .626071
C .2501415 .9166315 .873929
C .4998585 .1666315 .623929
C .4998585 .3333685 .876071
C .4998585 .6666315 .123929
C .4998585 .8333685 .376071
C .499888 .1665665 .1249835
C .499888 .3334335 .3750165
C .499888 .6665665 .6249835
C .499888 .8334335 .8750165
C .500112 .1665665 .8750165
C .500112 .3334335 .6249835
C .500112 .6665665 .3750165
C .500112 .8334335 .1249835
C .5001415 .1666315 .376071
C .5001415 .3333685 .123929
C .5001415 .6666315 .876071
C .5001415 .8333685 .623929
C .7498585 .0833685 .873929
C .7498585 .4166315 .626071
C .7498585 .5833685 .373929
C .7498585 .9166315 .126071
C .749888 .0834335 .3749835
C .749888 .4165665 .1250165
C .749888 .5834335 .8749835
C .749888 .9165665 .6250165
C .750112 .0834335 .1250165
C .750112 .4165665 .3749835
C .750112 .5834335 .6250165
C .750112 .9165665 .8749835
C .7501415 .0833685 .626071
C .7501415 .4166315 .873929
C .7501415 .5833685 .126071
C .7501415 .9166315 .373929
C .9998585 .1666315 .123929
C .9998585 .3333685 .376071
C .9998585 .6666315 .623929
C .9998585 .8333685 .876071
C .999888 .1665665 .6249835
C .999888 .3334335 .8750165
C .999888 .6665665 .1249835
C .999888 .8334335 .3750165
Rb 0 0 1/2
Rb 0 1/2 0
Rb 1/4 1/4 3/4
Rb 1/4 3/4 1/4
Rb 1/2 0 0
Rb 1/2 1/2 1/2
Rb 3/4 1/4 1/4
Rb 3/4 3/4 3/4
@DYNINFO
# WARNING: Using fallback Debye temperature value!
element C
fraction 8/9
type vdosdebye
debye_temp 300
@DYNINFO
# WARNING: Using fallback Debye temperature value!
element Rb
fraction 1/9
type vdosdebye
debye_temp 300