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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15823_bgbmin.cif
# energy = 0.009368
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           12.7256
_cell_length_b           10.2025
_cell_length_c           5.0147
_cell_angle_alpha        90.0000
_cell_angle_beta         140.2234
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14102 0.10187 0.86633
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.06957 0.25000 0.71281
O O_12_1 0.29788 0.08858 0.97554
O O_12_2 0.19711 0.06904 0.27873
Si Si2 0.35246 0.10175 0.77285
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.41496 0.25000 0.83744

_iza_sc_Energy_eV_TO2 = 0.009368

_iza_sc_FrameworkDensity = 19.205418

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 12.725570920 10.202452307 5.014672235 2.447359293 0.141019632 0.101874589 0.866330957 0.352456853 0.101753406 0.772850508 0.069572805 0.712811554 0.297878528 0.088582457 0.975540919 0.197109994 0.069039193 0.278734876 0.414959684 0.837436017 0.009368203
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 0 1
# 0 1 1
# 1 14 1
# 1 18 1

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11_2_15823 Dupes Run TOTOPOL

CIF file