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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_4407_bgbmin.cif
# energy = 0.029795
#FD = 16.11 T-atoms/1000 Angstroms^3

_cell_length_a           13.6464
_cell_length_b           13.6464
_cell_length_c           5.3331
_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 0.03986 0.38850 0.25000
O O_11_1 0.00000 0.50000 0.25000
O O_11_2 0.00000 0.33347 1.00000
O O_11_3 0.00000 0.33347 0.50000
O O_12_1 0.15808 0.38805 0.25001
Si Si2 0.26698 0.43414 0.25000
O O_22_1 0.28251 0.50000 1.00000
O O_22_2 0.28251 0.50000 0.50000
O O_22_3 0.34580 0.34580 0.24999

_iza_sc_Energy_eV_TO2 = 0.029795

_iza_sc_FrameworkDensity = 16.110430

_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 13.646354315 5.333098057 0.039859953 0.388497606 0.249999638 0.266977291 0.434141045 0.249999317 0.249999787 0.333469415 0.333468841 0.158077494 0.388050134 0.250009699 0.282508106 0.282511561 0.345796998 0.249993343 0.029794548
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 6 0
# 0 24 0
# 0 25 0
# 0 0 1
# 1 33 1
# 1 34 1
# 1 42 1

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111_2_4407 Dupes Run TOTOPOL

CIF file