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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_44147_bgbmin.cif
# energy = 0.138270
#FD = 25.58 T-atoms/1000 Angstroms^3

_cell_length_a           5.3631
_cell_length_b           12.6993
_cell_length_c           4.6102
_cell_angle_alpha        90.0000
_cell_angle_beta         95.0581
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26008 0.00000 0.70673
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.25626 0.09981 0.93019
O O_12_2 0.72995 0.10759 0.09114
Si Si2 0.47449 0.17673 0.07247
O O_22_1 0.45528 0.21312 0.40008

_iza_sc_Energy_eV_TO2 = 0.138270

_iza_sc_FrameworkDensity = 25.578241

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650 
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{4}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 19 5.363059643 12.699291828 4.610220622 1.659076683 0.260079851 0.000004238 0.706731414 0.474488854 0.176734730 0.072471127 0.256264805 0.099812354 0.930186006 0.729952764 0.107586391 0.091135765 0.455281627 0.213121299 0.400081543 0.138270214
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 13 0
# 0 1 1
# 0 13 1
# 1 18 1

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14_2_44147 Dupes Run TOTOPOL

CIF file