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CIF file

# This CIF file was created by TO_anneal version 1.006

data_114_2_10325_bgbmin.cif
# energy = 0.010107
#FD = 18.91 T-atoms/1000 Angstroms^3

_cell_length_a           9.2472
_cell_length_b           9.2472
_cell_length_c           9.8931
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40676 0.28218 0.34267
O O_12_1 0.35077 0.14933 0.24988
O O_12_2 0.31165 0.42449 0.30931
O O_12_3 0.07526 0.18761 0.19076
O O_12_4 0.38822 0.23872 0.49994
Si Si2 0.21793 0.09307 0.15722

_iza_sc_Energy_eV_TO2 = 0.010107

_iza_sc_FrameworkDensity = 18.913169

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 20 9.247218167 9.893124221 0.406756338 0.282183514 0.342670171 0.217934844 0.093074822 0.157216875 0.350774898 0.149334146 0.249880433 0.311649194 0.424494180 0.309313672 0.075261726 0.187614204 0.190764090 0.388215525 0.238719945 0.499943568 0.010107458
# Graph Descriptor
# 114
# 2
# 0 0 
# 4
# 0 0 1
# 0 13 1
# 0 15 1
# 0 17 1

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114_2_10325 Dupes Run TOTOPOL

CIF file