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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_465693_bgbmin.cif
# energy = 0.842224
#FD = 25.12 T-atoms/1000 Angstroms^3

_cell_length_a           7.9918
_cell_length_b           7.9918
_cell_length_c           19.9419
_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 0.31488 0.02633 0.08280
O O_11_1 0.50000 1.00000 0.11241
O O_12_1 0.25650 0.19947 0.06897
O O_12_2 0.17696 0.50246 0.10639
O O_12_3 0.31466 0.01082 0.00057
Si Si2 0.19059 0.36371 0.04221
O O_22_1 0.36892 0.36892 0.00000

_iza_sc_Energy_eV_TO2 = 0.842224

_iza_sc_FrameworkDensity = 25.124079

_iza_sc_avgTD10 = 653.500

loop_
_iza_sc_CoordinationSequence
1 4 8 13 24 39 59 88 111 130 177 218 234 301 347 367 
1 4 7 14 24 34 67 83 101 148 170 195 278 272 308 444

loop_
_iza_sc_VertexSymbols
3.8.4.14_{72}.14_{24}.14_{30}
3.4.3.14_{72}.8.14_{30}

#MMJT_TO_anneal_parms 19 7.991842657 19.941874280 0.314879426 0.026329887 0.082797136 0.190589620 0.363713829 0.042214728 0.112409029 0.256496235 0.199474959 0.068969224 0.176964393 0.502463179 0.106388031 0.314663265 0.010817397 0.000574639 0.368918785 0.842223752
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 6 0
# 0 0 1
# 0 13 1
# 0 15 1
# 1 15 1

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98_2_465693 Dupes Run TOTOPOL

CIF file