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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_620994_bgbmin.cif
# energy = 0.507032
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.7021
_cell_length_b           7.7021
_cell_length_c           18.1072
_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 0.00000 0.27593 0.00000
O O_11_1 0.20564 0.20564 0.00000
O O_11_2 0.10883 0.89117 0.00000
O O_12_1 0.09275 0.64745 0.07268
O O_12_2 0.33857 0.90047 0.07830
Si Si2 0.22991 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.507032

_iza_sc_FrameworkDensity = 22.342890

_iza_sc_avgTD10 = 356.333

loop_
_iza_sc_CoordinationSequence
1 4 7 10 14 22 34 50 62 68 88 112 134 154 166 198 
1 4 6 8 14 20 30 48 60 72 86 108 136 148 168 196

loop_
_iza_sc_VertexSymbols
3.16_{128}.3.16_{128}.4.16_{64}
3.3.16_{96}.16_{96}.16_{96}.16_{96}

#MMJT_TO_anneal_parms 14 7.702113478 18.107232382 0.000000010 0.275927461 0.000000009 0.229910991 0.205637030 0.891172314 0.092745342 0.647451375 0.072683219 0.338568294 0.900468860 0.078300021 0.507032169
# Graph Descriptor
# 98
# 2
# 0 8 
# 4
# 0 15 0
# 0 19 0
# 0 4 1
# 0 17 1

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98_2_620994 Dupes Run TOTOPOL

CIF file