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CIF file

# This CIF file was created by TO_anneal version 1.009

data_113_2_512_bgbmin.cif
# energy = 0.221296
#FD = 19.74 T-atoms/1000 Angstroms^3

_cell_length_a           12.3586
_cell_length_b           12.3586
_cell_length_c           5.3058
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13855 0.00616 0.27574
O O_11_1 0.00000 0.00000 0.25473
O O_12_1 0.19079 0.12455 0.24304
O O_12_2 0.05839 0.19925 0.94724
O O_12_3 0.02751 0.19302 0.45581
Si Si2 0.10877 0.21627 0.22408
O O_22_1 0.16667 0.33333 0.25072

_iza_sc_Energy_eV_TO2 = 0.221296

_iza_sc_FrameworkDensity = 19.744018

_iza_sc_avgTD10 = 945.000

loop_
_iza_sc_CoordinationSequence
1 4 12 19 40 61 85 117 155 203 250 281 345 429 477 535 
1 4 12 22 34 62 92 116 150 200 250 294 340 414 494 544

loop_
_iza_sc_VertexSymbols
5.5.5.5.5_{2}.6
5_{2}.6.5_{2}.6.6.12_{6}

#MMJT_TO_anneal_parms 20 12.358572624 5.305762686 0.138546372 0.006159058 0.275739650 0.108768827 0.216271884 0.224083384 0.254726850 0.190790668 0.124554341 0.243041747 0.058388840 0.199254966 0.947241311 0.027508697 0.193021420 0.455813155 0.333326747 0.250716976 0.221295743
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 12 1
# 0 13 1
# 1 36 1

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113_2_512 Dupes Run TOTOPOL

CIF file