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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_24546_bgbmin.cif
# energy = 0.152159
#FD = 21.40 T-atoms/1000 Angstroms^3

_cell_length_a           9.2869
_cell_length_b           12.1613
_cell_length_c           12.7047
_cell_angle_alpha        90.0000
_cell_angle_beta         148.5999
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29185 0.25000 0.24941
O O_11_1 0.00000 0.23856 1.00000
O O_12_1 0.49997 0.14291 0.62942
O O_12_2 0.29801 0.21571 0.68788
O O_12_3 0.00001 0.15043 0.34187
Si Si2 0.27182 0.12533 0.57682
O O_22_1 0.26649 0.00000 0.61705

_iza_sc_Energy_eV_TO2 = 0.152159

_iza_sc_FrameworkDensity = 21.402188

_iza_sc_avgTD10 = 874.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 38 58 80 112 144 180 226 270 320 380 436 500 
1 4 10 22 38 56 82 112 142 182 226 268 322 380 434 502

loop_
_iza_sc_VertexSymbols
4.6.4.6.8_{2}.10_{10}
4.6_{2}.4.8.6.6_{2}

#MMJT_TO_anneal_parms 22 9.286870826 12.161349013 12.704665854 2.593556948 0.291850022 0.249998577 0.249413645 0.271822188 0.125331157 0.576816822 0.238563747 0.499973414 0.142906682 0.629416848 0.298007806 0.215712611 0.687875268 0.000013544 0.150434506 0.341873045 0.266488028 0.617050997 0.152159244
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 3 0
# 0 7 1
# 0 16 1
# 0 21 1
# 1 18 1

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12_2_24546 Dupes Run TOTOPOL

CIF file