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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_2218_bgbmin.cif
# energy = 1.944273
#FD = 20.29 T-atoms/1000 Angstroms^3

_cell_length_a           10.5762
_cell_length_b           10.5762
_cell_length_c           10.5762
_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 -0.01301 0.12500 0.26301
O O_11_1 -0.10382 0.00000 0.25000
O O_11_2 0.12500 0.07942 0.32942

_iza_sc_Energy_eV_TO2 = 1.944273

_iza_sc_FrameworkDensity = 20.287112

_iza_sc_avgTD10 = 1267.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 40 76 116 158 220 280 342 436 516 598 724 824

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 4 10.576216597 0.263010501 -0.103818093 0.329415103 1.944272881
# Graph Descriptor
# 214
# 1
# 9 
# 2
# 0 4 0
# 0 8 0

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214_1_2218 Dupes Run TOTOPOL

CIF file