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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_23_bgbmin.cif
# energy = 1.258212
#FD = 29.74 T-atoms/1000 Angstroms^3

_cell_length_a           6.1813
_cell_length_b           6.1813
_cell_length_c           6.1813
_cell_angle_alpha        106.0167
_cell_angle_beta         106.0167
_cell_angle_gamma        106.0167
_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 0.77984 0.65131 0.22498
O O_11_1 0.80988 0.48308 0.00259
O O_11_2 0.62859 0.37350 0.22219

_iza_sc_Energy_eV_TO2 = 1.258212

_iza_sc_FrameworkDensity = 29.741782

_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 6.181317152 1.850341075 0.779840762 0.651312304 0.224982748 0.809876457 0.483081689 0.002593773 0.628594671 0.373502022 0.222186623 1.258211670
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 17 0
# 0 38 0

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161-2_1_23 Dupes Run TOTOPOL

CIF file