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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15841_bgbmin.cif
# energy = 0.023572
#FD = 17.47 T-atoms/1000 Angstroms^3

_cell_length_a           10.3480
_cell_length_b           9.0255
_cell_length_c           7.1281
_cell_angle_alpha        90.0000
_cell_angle_beta         136.5424
_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 0.20406 0.07359 0.68105
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.18030 0.25000 0.62387
O O_12_1 0.33410 0.04257 0.99937
O O_12_2 0.29849 0.00003 0.59673
Si Si2 0.52263 0.07350 0.31835
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.55666 0.25000 0.37632

_iza_sc_Energy_eV_TO2 = 0.023572

_iza_sc_FrameworkDensity = 17.470951

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 10.347953996 9.025452679 7.128148284 2.383114552 0.204060127 0.073588349 0.681045873 0.522634111 0.073498210 0.318346704 0.180299299 0.623865445 0.334095462 0.042565155 0.999368632 0.298489006 0.000026234 0.596731453 0.556662798 0.376324528 0.023572263
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 1 1
# 0 13 1
# 1 13 1
# 1 18 1

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11_2_15841 Dupes Run TOTOPOL

CIF file