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CIF file

# This CIF file was created by TO_anneal version 1.009

data_124_2_26122_bgbmin.cif
# energy = 0.023032
#FD = 18.03 T-atoms/1000 Angstroms^3

_cell_length_a           14.3548
_cell_length_b           14.3548
_cell_length_c           8.6133
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m c c'
_symmetry_Int_Tables_number 124

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10562 0.25357 0.18773
O O_11_1 0.24227 0.00000 0.25000
O O_11_2 0.16693 0.16693 0.25000
O O_11_3 0.10586 0.25402 0.00000
O O_12_1 0.35043 0.14924 0.24889
Si Si2 0.39446 0.24650 0.18750
O O_22_1 0.25672 0.50000 0.25000
O O_22_2 0.33291 0.33291 0.25000
O O_22_3 0.39466 0.24694 0.00000

_iza_sc_Energy_eV_TO2 = 0.023032

_iza_sc_FrameworkDensity = 18.029501

_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 14.354817293 8.613327096 0.105618964 0.253567155 0.187726658 0.394463906 0.246495083 0.187496254 0.242270464 0.166931461 0.105862560 0.254020927 0.350429885 0.149238286 0.248888829 0.256721434 0.332905463 0.394660263 0.246939584 0.023032091
# Graph Descriptor
# 124
# 2
# 0 0 
# 7
# 0 9 0
# 0 13 0
# 0 22 0
# 0 13 1
# 1 10 1
# 1 13 1
# 1 22 1

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124_2_26122 Dupes Run TOTOPOL

CIF file