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CIF file

# This CIF file was created by TO_anneal version 1.007

data_223_1_30_bgbmin.cif
# energy = 0.422988
#FD = 32.98 T-atoms/1000 Angstroms^3

_cell_length_a           11.3325
_cell_length_b           11.3325
_cell_length_c           11.3325
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m -3 n'
_symmetry_Int_Tables_number 223

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36798 0.38330 0.11509
O O_11_1 0.25000 0.43867 0.06133
O O_11_2 0.33290 0.25000 0.16710
O O_11_3 0.45348 0.37036 0.00000
O O_11_4 0.10701 0.30089 0.00000

_iza_sc_Energy_eV_TO2 = 0.422988

_iza_sc_FrameworkDensity = 32.981270

_iza_sc_avgTD10 = 890.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 74 106 147 197 252 310 375 449 529 615

loop_
_iza_sc_VertexSymbols
4.6.4.8.4.8_{2}

#MMJT_TO_anneal_parms 10 11.332471145 0.367981782 0.383303864 0.115089896 0.061331341 0.167100344 0.453483595 0.370360840 0.107010086 0.300890447 0.422988128
# Graph Descriptor
# 223
# 1
# 0 
# 4
# 0 25 0
# 0 33 0
# 0 38 0
# 0 40 0

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223_1_30 Dupes Run TOTOPOL

CIF file