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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651982_bgbmin.cif
# energy = 0.892552
#FD = 33.24 T-atoms/1000 Angstroms^3

_cell_length_a           14.8734
_cell_length_b           5.2187
_cell_length_c           11.3060
_cell_angle_alpha        30.2434
_cell_angle_beta         161.2014
_cell_angle_gamma        154.7762
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24441 0.01296 0.90159
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.18366 0.39870 0.13540
O O_12_2 -0.11056 0.89419 0.17674
O O_12_3 0.52979 -0.06849 0.24047
Si Si2 0.24743 0.35123 0.37419
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.892552

_iza_sc_FrameworkDensity = 33.241280

_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 21 14.873380720 5.218712408 11.305957896 0.527847324 2.813495295 2.701354290 0.244410722 0.012957639 0.901585080 0.247434662 0.351226413 0.374194081 0.183660684 0.398701297 0.135404578 -0.110557790 0.894191769 0.176740071 0.529793258 -0.068494144 0.240465606 0.892551886
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 7 1
# 0 10 1
# 0 20 1
# 1 25 1

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2_2_651982 Dupes Run TOTOPOL

CIF file