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CIF file

# This CIF file was created by TO_anneal version 1.006

data_124_2_35281_bgbmin.cif
# energy = 0.011392
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           8.6569
_cell_length_b           8.6569
_cell_length_c           13.8904
_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 0.24525 0.06785 0.11112
O O_11_1 0.10662 0.18808 0.13241
O O_11_2 0.29984 0.08297 0.00000
O O_12_1 0.39094 0.10628 0.18190
Si Si2 0.50000 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.011392

_iza_sc_FrameworkDensity = 19.212932

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}

#MMJT_TO_anneal_parms 13 8.656880013 13.890361827 0.245247912 0.067851116 0.111117324 0.106624284 0.188077528 0.132409690 0.299835489 0.082965239 0.390936157 0.106275381 0.181896793 0.011392048
# Graph Descriptor
# 124
# 2
# 0 17 
# 3
# 0 5 0
# 0 22 0
# 0 0 1

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124_2_35281 Dupes Run TOTOPOL

CIF file