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CIF file

# This CIF file was created by TO_anneal version 1.006

data_139_2_86_bgbmin.cif
# energy = 0.081475
#FD = 15.56 T-atoms/1000 Angstroms^3

_cell_length_a           17.1551
_cell_length_b           17.1551
_cell_length_c           5.2420
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21261 0.21261 0.00000
O O_11_1 0.25000 0.25000 0.25000
O O_12_1 0.12060 0.23501 0.00000
Si Si2 0.09399 0.32830 0.00000
O O_22_1 0.00000 0.33438 0.00000
O O_22_2 0.12809 0.37191 0.25000

_iza_sc_Energy_eV_TO2 = 0.081475

_iza_sc_FrameworkDensity = 15.557016

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378 
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393

loop_
_iza_sc_VertexSymbols
4.4.4.4.12.16_{2}
4.6.4.6.6.12

#MMJT_TO_anneal_parms 9 17.155084280 5.242026875 0.212614455 0.093985242 0.328300872 0.120595272 0.235009964 0.334375989 0.371906830 0.081474567
# Graph Descriptor
# 139
# 2
# 6 12 
# 4
# 0 22 0
# 0 0 1
# 1 8 1
# 1 22 1

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139_2_86 Dupes Run TOTOPOL

CIF file