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CIF file

# This CIF file was created by TO_anneal version 1.007

data_211_1_1073_bgbmin.cif
# energy = 4.695367
#FD = 23.41 T-atoms/1000 Angstroms^3

_cell_length_a           12.7035
_cell_length_b           12.7035
_cell_length_c           12.7035
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 3 2'
_symmetry_Int_Tables_number 211

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40188 0.16309 -0.00000
O O_11_1 0.50000 0.40281 0.00000
O O_11_2 0.40725 0.40725 0.00000
O O_11_3 0.25000 0.39131 0.10869
O O_11_4 0.40713 0.25000 0.09287

_iza_sc_Energy_eV_TO2 = 4.695367

_iza_sc_FrameworkDensity = 23.413484

_iza_sc_avgTD10 = 410.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 17 28 38 52 64 84 104 124 143 172 198 228

loop_
_iza_sc_VertexSymbols
3.8.3.12.3.12

#MMJT_TO_anneal_parms 8 12.703548868 0.401877707 0.163091866 -0.000000584 0.402813965 0.407254410 0.108693239 0.092865556 4.695367327
# Graph Descriptor
# 211
# 1
# 0 
# 4
# 0 6 0
# 0 50 0
# 0 60 0
# 0 66 0

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211_1_1073 Dupes Run TOTOPOL

CIF file