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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_8301_bgbmin.cif
# energy = 0.771336
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.9541
_cell_length_b           7.9541
_cell_length_c           11.3187
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07975 0.31323 0.11677
O O_11_1 0.00000 0.50000 0.11984
O O_11_2 0.00000 0.22805 1.00000
O O_11_3 0.28655 0.28655 0.11097
O O_12_1 0.01657 0.23006 0.23794
Si Si2 0.00001 0.29468 0.36914
O O_22_1 0.00000 0.50000 0.37361
O O_22_2 0.00000 0.21771 0.50000
O O_22_3 0.20218 0.20218 0.63608

_iza_sc_Energy_eV_TO2 = 0.771336

_iza_sc_FrameworkDensity = 22.342882

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 19 7.954117713 11.318705601 0.079752975 0.313230513 0.116769749 0.000013468 0.294680154 0.369139119 0.119842454 0.228050883 0.286546396 0.110965436 0.016566762 0.230063760 0.237935667 0.373605210 0.217713430 0.202181020 0.636080355 0.771335977
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 6 0
# 0 24 0
# 0 42 0
# 0 0 1
# 1 6 1
# 1 25 1
# 1 36 1

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111_2_8301 Dupes Run TOTOPOL

CIF file