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CIF file

# This CIF file was created by TO_anneal version 1.009

data_122_2_76664_bgbmin.cif
# energy = 0.099061
#FD = 20.35 T-atoms/1000 Angstroms^3

_cell_length_a           10.4284
_cell_length_b           10.4284
_cell_length_c           14.4577
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23002 0.36884 0.08561
O O_11_1 0.14255 0.25000 0.12500
O O_12_1 0.32357 0.31101 0.00437
O O_12_2 0.14682 0.48818 0.04413
O O_12_3 0.32340 0.08359 0.08013
Si Si2 0.41697 0.19506 0.03866
O O_22_1 0.49993 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.099061

_iza_sc_FrameworkDensity = 20.352355

_iza_sc_avgTD10 = 505.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 17 28 40 68 86 108 135 180 206 236 279 340 
1 4 6 12 17 28 40 68 86 108 135 180 206 236 279 340

loop_
_iza_sc_VertexSymbols
3.8.3.16_{4}.3.16_{8}
3.8.3.16_{4}.3.16_{8}

#MMJT_TO_anneal_parms 19 10.428411328 14.457693232 0.230017361 0.368837617 0.085610003 0.416965264 0.195060012 0.038656493 0.142553563 0.323571757 0.311008497 0.004370530 0.146821236 0.488179855 0.044126796 0.323397856 0.083592557 0.080131775 0.499926034 0.099061349
# Graph Descriptor
# 122
# 2
# 0 0 
# 5
# 0 21 0
# 0 0 1
# 0 10 1
# 0 21 1
# 1 21 1

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122_2_76664 Dupes Run TOTOPOL

CIF file