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CIF file

# This CIF file was created by TO_anneal version 1.007

data_213_1_82_bgbmin.cif
# energy = 4.751051
#FD = 31.00 T-atoms/1000 Angstroms^3

_cell_length_a           9.1823
_cell_length_b           9.1823
_cell_length_c           9.1823
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 3 2'
_symmetry_Int_Tables_number 213

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25719 0.25721 0.00101
O O_11_1 -0.16850 0.22722 0.19789
O O_11_2 0.12180 0.38560 0.25931

_iza_sc_Energy_eV_TO2 = 4.751051

_iza_sc_FrameworkDensity = 30.999515

_iza_sc_avgTD10 = 697.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 38 64 89 112 150 196 229 260 324 390 425

loop_
_iza_sc_VertexSymbols
3.14_{75}.4.4.14_{30}.14_{30}

#MMJT_TO_anneal_parms 10 9.182313472 0.257185522 0.257210950 0.001009648 -0.168495204 0.227216339 0.197892095 0.121799009 0.385601935 0.259314830 4.751050526
# Graph Descriptor
# 213
# 1
# 0 
# 2
# 0 9 0
# 0 32 0

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213_1_82 Dupes Run TOTOPOL

CIF file