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CIF file

# This CIF file was created by TO_anneal version 1.009

data_117_2_41198_bgbmin.cif
# energy = 0.391572
#FD = 24.94 T-atoms/1000 Angstroms^3

_cell_length_a           8.6777
_cell_length_b           8.6777
_cell_length_c           8.5192
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 b 2'
_symmetry_Int_Tables_number 117

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.24426 0.06648
O O_11_1 0.14067 0.14440 0.00000
O O_11_2 0.40359 0.09641 0.00000
O O_12_1 0.50000 0.25811 0.25564
Si Si2 0.45107 0.27504 0.43702
O O_22_1 0.32006 0.40455 0.45381
O O_22_2 0.38654 0.11346 0.50000

_iza_sc_Energy_eV_TO2 = 0.391572

_iza_sc_FrameworkDensity = 24.940691

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 19 8.677712959 8.519241619 0.000000021 0.244259567 0.066478805 0.451067680 0.275042448 0.437017094 0.140674996 0.144402655 0.000000000 0.096405944 0.499999884 0.258113821 0.255642866 0.320063321 0.404553370 0.453811504 0.113464569 0.391572084
# Graph Descriptor
# 117
# 2
# 0 0 
# 5
# 0 5 0
# 0 21 0
# 0 14 1
# 1 8 1
# 1 26 1

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117_2_41198 Dupes Run TOTOPOL

CIF file