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CIF file

# This CIF file was created by TO_anneal version 1.009

data_43_2_1275_bgbmin.cif
# energy = 0.015652
#FD = 20.02 T-atoms/1000 Angstroms^3

_cell_length_a           9.9352
_cell_length_b           9.8740
_cell_length_c           16.2925
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d 2'
_symmetry_Int_Tables_number 43

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12648 0.09516 0.00000
O O_11_1 0.25000 0.25000 0.27496
O O_12_1 0.18180 0.05937 0.90873
O O_12_2 0.00000 0.17114 0.81452
O O_12_3 0.07450 0.25000 1.00000
Si Si2 0.15414 0.12022 0.81765
O O_22_1 0.00000 0.00000 0.54909

_iza_sc_Energy_eV_TO2 = 0.015652

_iza_sc_FrameworkDensity = 20.021359

_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 19 9.935182230 9.873988735 16.292508484 0.126482146 0.095155063 0.154138137 0.120223721 0.817653856 0.274955191 0.181797971 0.059370261 0.908730148 0.000000111 0.171137062 0.814521887 0.074503314 0.249998797 0.999997615 0.549093705 0.015651822
# Graph Descriptor
# 43
# 2
# 0 0 
# 5
# 0 3 0
# 0 2 1
# 0 14 1
# 0 18 1
# 1 10 1

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43_2_1275 Dupes Run TOTOPOL

CIF file