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CIF file

# This CIF file was created by TO_anneal version 1.006

data_111_2_19985_bgbmin.cif
# energy = 0.378225
#FD = 19.18 T-atoms/1000 Angstroms^3

_cell_length_a           11.3237
_cell_length_b           11.3237
_cell_length_c           6.5055
_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 0.05425 0.38719 0.15516
O O_11_1 0.00000 0.28859 1.00000
O O_11_2 0.10663 0.50000 1.00000
O O_12_1 0.15759 0.33495 0.30379
O O_12_2 0.05731 0.39606 0.67582
Si Si2 0.11135 0.28835 0.53398
O O_22_1 0.00000 0.19972 0.50000
O O_22_2 0.21808 0.21808 0.64912

_iza_sc_Energy_eV_TO2 = 0.378225

_iza_sc_FrameworkDensity = 19.180769

_iza_sc_avgTD10 = 762.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 29 46 65 92 133 167 198 243 281 338 405 468 
1 4 8 18 29 44 70 102 131 160 198 240 289 346 412 470

loop_
_iza_sc_VertexSymbols
3.4.8_{4}.8_{5}.8_{4}.8_{5}
3.8.3.8.8.8_{8}

#MMJT_TO_anneal_parms 19 11.323656899 6.505498230 0.054254183 0.387190315 0.155163913 0.111345445 0.288347927 0.533979298 0.288586006 0.106628842 0.157593428 0.334947891 0.303793859 0.057314228 0.396059499 0.675816859 0.199716496 0.218080143 0.649124536 0.378225174
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 24 0
# 0 33 0
# 0 0 1
# 0 25 1
# 1 25 1
# 1 42 1

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111_2_19985 Dupes Run TOTOPOL

CIF file