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CIF file

# This CIF file was created by TO_anneal version 1.009

data_161_2_1_bgbmin.cif
# energy = 0.682930
#FD = 26.74 T-atoms/1000 Angstroms^3

_cell_length_a           7.0154
_cell_length_b           7.0154
_cell_length_c           31.5830
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26865 0.03363 0.00000
O O_11_1 0.19752 0.22567 0.00011
O O_12_1 0.41689 0.14112 0.04577
O O_12_2 0.35139 0.23956 0.13386
Si Si2 0.27016 0.13240 0.08690
O O_22_1 0.12460 0.24462 0.08331

_iza_sc_Energy_eV_TO2 = 0.682930

_iza_sc_FrameworkDensity = 26.743146

_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 7.015412667 31.582967270 0.268647435 0.033628919 0.270159971 0.132404776 0.086895130 0.197519591 0.225674777 0.000107263 0.416889770 0.141124815 0.045774038 0.351387073 0.239560775 0.133855087 0.124597936 0.244623790 0.083306375 0.682930251
# Graph Descriptor
# 161
# 2
# 0 0 
# 4
# 0 1 0
# 0 0 1
# 0 7 1
# 1 1 1

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161_2_1 Dupes Run TOTOPOL

CIF file