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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_68_bgbmin.cif
# energy = 1.336867
#FD = 20.85 T-atoms/1000 Angstroms^3

_cell_length_a           10.2137
_cell_length_b           10.2137
_cell_length_c           10.2137
_cell_angle_alpha        115.3730
_cell_angle_beta         115.3730
_cell_angle_gamma        115.3730
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 0.95971 0.58262 0.39790
O O_11_1 1.04181 0.79401 0.31249
O O_11_2 0.96976 0.75000 0.53024
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 1.336867

_iza_sc_FrameworkDensity = 20.850391

_iza_sc_avgTD10 = 1076.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 68 103 137 177 230 282 339 410 484 549 633

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.7_{4}.7_{2}.7_{5}

#MMJT_TO_anneal_parms 9 10.213665020 2.013638862 0.959714982 0.582624219 0.397896304 1.041814258 0.794011995 0.312492286 0.530241700 1.336867166
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 10 0
# 0 29 0
# 0 49 0

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167-2_1_68 Dupes Run TOTOPOL

CIF file