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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_913_bgbmin.cif
# energy = 4.138680
#FD = 19.31 T-atoms/1000 Angstroms^3

_cell_length_a           13.5462
_cell_length_b           13.5462
_cell_length_c           13.5462
_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 0.00283 0.10370 0.12358
O O_11_1 0.00265 -0.00692 0.11795
O O_11_2 -0.12500 0.12500 0.12500
O O_11_3 0.12500 0.05850 0.19150

_iza_sc_Energy_eV_TO2 = 4.138680

_iza_sc_FrameworkDensity = 19.310435

_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 13.546165919 0.002825152 0.103703408 0.123583524 0.002648434 -0.006923192 0.117951574 0.124999983 0.191498728 4.138679582
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 5 0
# 0 21 0
# 0 32 0

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214_1_913 Dupes Run TOTOPOL

CIF file