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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_17034_bgbmin.cif
# energy = 0.000181
#FD = 22.25 T-atoms/1000 Angstroms^3

_cell_length_a           12.2683
_cell_length_b           12.2683
_cell_length_c           4.7767
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07625 0.24998 0.25001
O O_11_1 0.00000 0.20343 1.00000
O O_11_2 0.00000 0.29653 0.50000
O O_11_3 0.15260 0.15260 0.36931
O O_12_1 0.15262 0.34737 0.13069
Si Si2 0.25002 0.42374 0.25002
O O_22_1 0.29655 0.50000 1.00000
O O_22_2 0.20347 0.50000 0.50000
O O_22_3 0.34741 0.34741 0.36931

_iza_sc_Energy_eV_TO2 = 0.000181

_iza_sc_FrameworkDensity = 22.254792

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 12.268290329 4.776704146 0.076253938 0.249977340 0.250007310 0.250016196 0.423740421 0.250022253 0.203427379 0.296532351 0.152596845 0.369311558 0.152616695 0.347373107 0.130693899 0.296553670 0.203465050 0.347410849 0.369306255 0.000180517
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 25 0
# 0 42 0
# 0 0 1
# 1 33 1
# 1 34 1
# 1 42 1

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111_2_17034 Dupes Run TOTOPOL

CIF file