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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_5011_bgbmin.cif
# energy = 0.406606
#FD = 18.90 T-atoms/1000 Angstroms^3

_cell_length_a           12.3818
_cell_length_b           12.3818
_cell_length_c           5.5230
_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 0.00000 0.36932 0.25000
O O_11_1 0.00000 0.50000 0.25001
O O_11_2 0.00000 0.30329 1.00000
O O_11_3 0.00000 0.30328 0.50000
O O_12_1 0.13046 0.36664 0.74996
Si Si2 0.24483 0.42923 0.75001
O O_22_1 0.25435 0.50000 0.50000
O O_22_2 0.25430 0.50000 1.00000
O O_22_3 0.34042 0.34042 0.75003

_iza_sc_Energy_eV_TO2 = 0.406606

_iza_sc_FrameworkDensity = 18.896123

_iza_sc_avgTD10 = 799.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469

loop_
_iza_sc_VertexSymbols
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}

#MMJT_TO_anneal_parms 18 12.381823788 5.523038067 0.000000006 0.369322594 0.249995197 0.244832203 0.429228829 0.750009820 0.250014554 0.303285609 0.303282635 0.130455709 0.366638134 0.749962252 0.254346183 0.254297521 0.340416185 0.750031502 0.406606497
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 6 0
# 0 24 0
# 0 25 0
# 0 25 1
# 1 34 1
# 1 35 1
# 1 42 1

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111_2_5011 Dupes Run TOTOPOL

CIF file