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CIF file

# This CIF file was created by TO_anneal version 1.009

data_115_2_31_bgbmin.cif
# energy = 0.012920
#FD = 18.53 T-atoms/1000 Angstroms^3

_cell_length_a           9.0918
_cell_length_b           9.0918
_cell_length_c           10.4436
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 m 2'
_symmetry_Int_Tables_number 115

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16432 0.17711 0.14124
O O_11_1 0.15925 0.00000 0.15201
O O_11_2 0.00000 0.24242 0.16272
O O_11_3 0.22300 0.22300 0.00000
O O_12_1 0.27435 0.24157 0.25021
Si Si2 0.33581 0.17752 0.38534
O O_22_1 0.34175 0.00000 0.37859
O O_22_2 0.50000 0.24080 0.41171
O O_22_3 0.22668 0.22668 0.50000

_iza_sc_Energy_eV_TO2 = 0.012920

_iza_sc_FrameworkDensity = 18.534071

_iza_sc_avgTD10 = 773.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 27 49 74 97 123 158 201 246 289 337 394 450 
1 4 10 20 33 50 73 100 131 166 202 242 288 338 394 454

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.10_{2}
4.6.4.8.6.10

#MMJT_TO_anneal_parms 21 9.091790590 10.443601834 0.164316571 0.177107495 0.141240318 0.335810500 0.177517058 0.385338614 0.159250890 0.152005288 0.242417973 0.162722098 0.222998036 0.274353406 0.241570598 0.250214902 0.341746357 0.378592128 0.240801661 0.411709828 0.226677450 0.012919545
# Graph Descriptor
# 115
# 2
# 0 0 
# 7
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 13 1
# 1 16 1
# 1 18 1

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115_2_31 Dupes Run TOTOPOL

CIF file