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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_36862_bgbmin.cif
# energy = 0.146012
#FD = 20.79 T-atoms/1000 Angstroms^3

_cell_length_a           9.9414
_cell_length_b           9.9414
_cell_length_c           7.7851
_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 0.14972 0.44726 0.01793
O O_11_1 0.00000 0.50000 0.06884
O O_12_1 0.22546 0.35922 0.16798
O O_12_2 0.23004 0.41370 0.50000
O O_12_3 0.36621 0.15749 0.33227
Si Si2 0.37168 0.28082 0.19031
O O_22_1 0.50000 0.37238 0.25000

_iza_sc_Energy_eV_TO2 = 0.146012

_iza_sc_FrameworkDensity = 20.794901

_iza_sc_avgTD10 = 999.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 37 58 86 132 169 217 275 336 396 472 544 627 
1 4 8 19 34 56 89 125 168 211 277 328 395 469 539 643

loop_
_iza_sc_VertexSymbols
3.10_{3}.6_{2}.8.6_{2}.8_{2}
3.8.3.8_{2}.6_{2}.9_{2}

#MMJT_TO_anneal_parms 19 9.941437062 7.785110741 0.149721036 0.447259457 0.017933183 0.371679174 0.280815118 0.190308064 0.068840041 0.225458331 0.359216065 0.167984138 0.230037292 0.413699573 0.499999843 0.366207468 0.157494754 0.332270765 0.372379746 0.146012196
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 2 0
# 0 0 1
# 0 7 1
# 0 26 1
# 1 14 1

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112_2_36862 Dupes Run TOTOPOL

CIF file