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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_7_bgbmin.cif
# energy = 4.321142
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6985
_cell_length_b           5.6985
_cell_length_c           5.6985
_cell_angle_alpha        97.3828
_cell_angle_beta         97.3828
_cell_angle_gamma        97.3828
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.62432 0.62432 0.23847
O O_11_1 0.41427 0.15047 0.00005
O O_11_2 0.80723 0.80723 0.12298

_iza_sc_Energy_eV_TO2 = 4.321142

_iza_sc_FrameworkDensity = 33.333314

_iza_sc_avgTD10 = 1421.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 86 128 182 240 310 382 470 558 662 766 886

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.9

#MMJT_TO_anneal_parms 11 5.698477144 1.699650815 0.624324130 0.624319948 0.238465062 0.414268436 0.150466117 0.000045054 0.807229442 0.807228733 0.122978640 4.321142473
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 14 0
# 0 38 0

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161-2_1_7 Dupes Run TOTOPOL

CIF file