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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_45781_bgbmin.cif
# energy = 0.227148
#FD = 22.82 T-atoms/1000 Angstroms^3

_cell_length_a           8.9280
_cell_length_b           8.9280
_cell_length_c           8.7954
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15606 0.39599 0.15083
O O_11_1 0.00000 0.35907 0.25000
O O_11_2 0.26603 0.50000 0.25000
O O_12_1 0.24056 0.24056 0.10820
O O_12_2 0.14114 0.49999 0.00000
Si Si2 0.39599 0.15606 0.15082
O O_22_1 0.50000 0.26603 0.25000
O O_22_2 0.35906 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.227148

_iza_sc_FrameworkDensity = 22.821923

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 18 8.928028438 8.795420865 0.156055623 0.395987976 0.150830584 0.395990990 0.156058306 0.150823721 0.359072738 0.266032958 0.240556931 0.240558152 0.108198271 0.141142542 0.499987156 0.000004756 0.266030868 0.359058637 0.227147855
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 13 0
# 0 16 0
# 0 0 1
# 0 7 1
# 1 14 1
# 1 15 1

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112_2_45781 Dupes Run TOTOPOL

CIF file