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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_87313_bgbmin.cif
# energy = 0.945246
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.2409
_cell_length_b           6.2409
_cell_length_c           24.6480
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24250 0.12801 0.06896
O O_11_1 0.00000 1.00000 0.06323
O O_11_2 0.50000 1.00000 0.05908
O O_11_3 0.25485 0.25000 0.12500
O O_12_1 0.18048 0.37097 0.04506
Si Si2 0.27648 0.61413 0.06156
O O_22_1 0.50000 0.50000 0.06775
O O_22_2 0.23080 0.75000 0.12500
O O_22_3 0.26136 0.73864 0.00000

_iza_sc_Energy_eV_TO2 = 0.945246

_iza_sc_FrameworkDensity = 33.333203

_iza_sc_avgTD10 = 1697.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 55 100 150 213 288 370 467 575 691 822 963 1110 
1 4 11 26 57 102 157 219 287 374 469 577 698 827 965 1116

loop_
_iza_sc_VertexSymbols
6.6.6.6_{3}.6_{3}.10_{11}
4.6.6_{2}.10_{16}.6_{3}.10_{8}

#MMJT_TO_anneal_parms 17 6.240882391 24.647957611 0.242498383 0.128010460 0.068956252 0.276482420 0.614125620 0.061558389 0.063229670 0.059077168 0.254846717 0.180481746 0.370966225 0.045059003 0.067748697 0.230801112 0.738638359 0.945246098
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 13 0
# 0 0 1
# 1 7 1
# 1 14 1
# 1 22 1

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98_2_87313 Dupes Run TOTOPOL

CIF file