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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_1200_bgbmin.cif
# energy = 0.576040
#FD = 17.41 T-atoms/1000 Angstroms^3

_cell_length_a           14.0226
_cell_length_b           14.0226
_cell_length_c           14.0226
_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 -0.21835 0.12500 0.33800
O O_11_1 -0.12393 -0.01494 0.01467
O O_11_2 -0.28411 -0.03411 0.12500
O O_11_3 -0.10157 0.12500 0.35157

_iza_sc_Energy_eV_TO2 = 0.576040

_iza_sc_FrameworkDensity = 17.408341

_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 14.022580863 -0.218352819 0.124999846 0.337998998 -0.123927054 -0.014941322 0.014672497 -0.034111532 0.351569890 0.576040352
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 11 0
# 0 22 0
# 0 43 0

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214_1_1200 Dupes Run TOTOPOL

CIF file