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CIF file

# This CIF file was created by TO_anneal version 1.009

data_131_2_184_bgbmin.cif
# energy = 0.211068
#FD = 22.29 T-atoms/1000 Angstroms^3

_cell_length_a           11.5172
_cell_length_b           11.5172
_cell_length_c           5.4120
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11908 0.19265 0.00000
O O_11_1 0.00000 0.27529 0.00000
O O_11_2 0.11569 0.11569 0.25000
O O_12_1 0.24999 0.24992 0.00000
Si Si2 0.38087 0.30724 0.00000
O O_22_1 0.50000 0.22464 0.00000
O O_22_2 0.38424 0.38424 0.25000

_iza_sc_Energy_eV_TO2 = 0.211068

_iza_sc_FrameworkDensity = 22.288144

_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 12 11.517154360 5.411973902 0.119081104 0.192646015 0.380870785 0.307239538 0.275292542 0.115687983 0.249989843 0.249917555 0.224638852 0.384237174 0.211068356
# Graph Descriptor
# 131
# 2
# 14 14 
# 5
# 0 5 0
# 0 9 0
# 0 0 1
# 1 6 1
# 1 9 1

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131_2_184 Dupes Run TOTOPOL

CIF file