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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_1199_bgbmin.cif
# energy = 2.875427
#FD = 12.09 T-atoms/1000 Angstroms^3

_cell_length_a           15.8367
_cell_length_b           15.8367
_cell_length_c           15.8367
_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 -0.30891 0.09151 0.27542
O O_11_1 -0.05986 -0.09042 0.00681
O O_11_2 -0.31228 -0.06228 0.12500
O O_11_3 -0.19309 -0.12500 0.05691

_iza_sc_Energy_eV_TO2 = 2.875427

_iza_sc_FrameworkDensity = 12.085020

_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 15.836697595 -0.308906580 0.091510161 0.275416822 -0.059863875 -0.090417355 0.006813065 -0.062281133 0.056913053 2.875426767
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 11 0
# 0 22 0
# 0 33 0

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214_1_1199 Dupes Run TOTOPOL

CIF file