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CIF file

# This CIF file was created by TO_anneal version 1.007

data_225_1_1_bgbmin.cif
# energy = 0.004751
#FD = 14.57 T-atoms/1000 Angstroms^3

_cell_length_a           23.6193
_cell_length_b           23.6193
_cell_length_c           23.6193
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m -3 m'
_symmetry_Int_Tables_number 225

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24973 0.15965 0.06554
O O_11_1 0.23478 0.14621 0.00000
O O_11_2 0.31219 0.18781 0.06957
O O_11_3 0.20316 0.20316 0.09113
O O_11_4 0.24862 0.10112 0.10112

_iza_sc_Energy_eV_TO2 = 0.004751

_iza_sc_FrameworkDensity = 14.571301

_iza_sc_avgTD10 = 641.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8

#MMJT_TO_anneal_parms 12 23.619333389 0.249730195 0.159647503 0.065541320 0.234780587 0.146208140 0.187809888 0.069570583 0.203163557 0.091131344 0.248621985 0.101119915 0.004751444
# Graph Descriptor
# 225
# 1
# 0 
# 4
# 0 54 0
# 0 75 0
# 0 76 0
# 0 89 0

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225_1_1 Dupes Run TOTOPOL

CIF file