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CIF file

# This CIF file was created by TO_anneal version 1.007

data_213_1_108_bgbmin.cif
# energy = 1.567855
#FD = 25.41 T-atoms/1000 Angstroms^3

_cell_length_a           9.8110
_cell_length_b           9.8110
_cell_length_c           9.8110
_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 0.01123 0.39511 0.36831
O O_11_1 0.27646 0.61964 0.30194
O O_11_2 0.26412 0.26452 0.00194

_iza_sc_Energy_eV_TO2 = 1.567855

_iza_sc_FrameworkDensity = 25.413928

_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 9.810997143 0.011225588 0.395108986 0.368310130 0.276459660 0.619644417 0.301941839 0.264115022 0.264519956 0.001939864 1.567854913
# Graph Descriptor
# 213
# 1
# 0 
# 2
# 0 10 0
# 0 41 0

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213_1_108 Dupes Run TOTOPOL

CIF file