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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_553750_bgbmin.cif
# energy = 0.708656
#FD = 20.73 T-atoms/1000 Angstroms^3

_cell_length_a           8.9578
_cell_length_b           7.3277
_cell_length_c           14.7017
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16250 0.00001 0.08421
O O_11_1 0.28210 1.00000 0.00000
O O_11_2 0.00000 0.09130 0.07105
O O_12_1 0.17727 -0.21393 0.05747
O O_13_1 0.17447 -0.06103 0.18879
Si Si2 0.33953 0.67800 0.06807
O O_22_1 0.33067 0.50000 0.00000
O O_22_2 0.50000 0.78098 0.04346
O O_23_1 0.34782 0.64993 0.18133
Si Si3 0.25000 0.78127 0.25000

_iza_sc_Energy_eV_TO2 = 0.708656

_iza_sc_FrameworkDensity = 20.725111

_iza_sc_avgTD10 = 773.400

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 74 98 126 163 199 237 288 335 383 449 
1 4 9 18 32 51 74 98 126 163 199 237 288 335 383 449 
1 4 8 18 32 52 70 98 132 152 200 242 286 324 404 422

loop_
_iza_sc_VertexSymbols
3.4.6.8.8.10
3.4.6.8.8.10
3.3.6.6.10.10

#MMJT_TO_anneal_parms 25 8.957769557 7.327677044 14.701678732 0.162498479 0.000014215 0.084205441 0.339525095 0.678004268 0.068065152 0.781266434 0.282095326 0.091304071 0.071045812 0.177267331 -0.213930557 0.057465974 0.174470877 -0.061028442 0.188786835 0.330668339 0.780981164 0.043463055 0.347821218 0.649928386 0.181333160 0.708656230
# Graph Descriptor
# 53
# 3
# 0 0 1 
# 7
# 0 6 0
# 0 21 0
# 0 2 1
# 0 2 2
# 1 7 1
# 1 24 1
# 1 0 2

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53_3_553750 Dupes Run TOTOPOL

CIF file