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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_34155_bgbmin.cif
# energy = 0.247604
#FD = 20.49 T-atoms/1000 Angstroms^3

_cell_length_a           15.3409
_cell_length_b           10.3763
_cell_length_c           9.8101
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04852 0.13283 0.13558
O O_11_1 0.00000 0.00000 0.18989
O O_11_2 0.00000 0.18563 1.00000
O O_11_3 0.05093 0.25000 0.25000
O O_12_1 0.14582 0.09402 0.08651
Si Si2 0.25000 0.11347 0.41315
O O_22_1 0.25000 0.25000 0.48720
O O_22_2 0.25000 0.11254 0.25000
O O_22_3 0.20135 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.247604

_iza_sc_FrameworkDensity = 20.491890

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 18 15.340913739 10.376301232 9.810116486 0.048520109 0.132834356 0.135584333 0.249999082 0.113469724 0.413149848 0.189888019 0.185633574 0.050929635 0.145815078 0.094018178 0.086509909 0.487203961 0.112535881 0.201351400 0.247604362
# Graph Descriptor
# 22
# 2
# 0 0 
# 7
# 0 3 0
# 0 13 0
# 0 21 0
# 0 16 1
# 1 10 1
# 1 16 1
# 1 19 1

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22_2_34155 Dupes Run TOTOPOL

CIF file