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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_924_bgbmin.cif
# energy = 3.361519
#FD = 12.62 T-atoms/1000 Angstroms^3

_cell_length_a           15.6080
_cell_length_b           15.6080
_cell_length_c           15.6080
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04296 0.02546 0.16577
O O_11_1 0.07975 -0.00291 0.07975
O O_11_2 0.12500 -0.05405 0.19595
O O_11_3 0.05923 0.12500 0.19077

_iza_sc_Energy_eV_TO2 = 3.361519

_iza_sc_FrameworkDensity = 12.624011

_iza_sc_avgTD10 = 414.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.6_{2}.4.20_{107}

#MMJT_TO_anneal_parms 9 15.608025118 0.042957480 0.025458430 0.165771963 0.079752077 -0.002905587 0.079752459 0.195950083 0.190765158 3.361519333
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 5 0
# 0 29 0
# 0 43 0

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214_1_924 Dupes Run TOTOPOL

CIF file