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CIF file

# This CIF file was created by TO_anneal version 1.009

data_155_2_3627_bgbmin.cif
# energy = 0.737913
#FD = 20.27 T-atoms/1000 Angstroms^3

_cell_length_a           9.1798
_cell_length_b           9.1798
_cell_length_c           24.3368
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14609 0.16471 0.04698
O O_11_1 0.00009 0.14844 0.08120
O O_11_2 0.00000 0.15168 0.00000
O O_12_1 0.31223 0.35046 0.05787
Si Si2 0.32583 0.47743 0.10707
O O_22_1 0.16502 0.50530 0.10198
O O_22_2 0.33333 0.40158 0.16667

_iza_sc_Energy_eV_TO2 = 0.737913

_iza_sc_FrameworkDensity = 20.269446

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489 
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 19 9.179802251 24.336792731 0.146093054 0.164710283 0.046978279 0.325827245 0.477430856 0.107071312 0.000087199 0.148444615 0.081195688 0.151680036 0.312234927 0.350460524 0.057869331 0.165021866 0.505299380 0.101981278 0.401582140 0.737912944
# Graph Descriptor
# 155
# 2
# 0 0 
# 5
# 0 1 0
# 0 17 0
# 0 0 1
# 1 3 1
# 1 20 1

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155_2_3627 Dupes Run TOTOPOL

CIF file