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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_253555_bgbmin.cif
# energy = 0.702441
#FD = 28.47 T-atoms/1000 Angstroms^3

_cell_length_a           13.6367
_cell_length_b           4.3198
_cell_length_c           8.5188
_cell_angle_alpha        90.0000
_cell_angle_beta         145.9453
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18122 0.67085 0.30372
O O_11_1 0.00000 0.50000 0.50000
O O_12_1 0.29053 0.39951 0.43835
O O_12_2 0.30432 -0.07996 0.36019
O O_12_3 0.17920 0.72260 0.48950
Si Si2 0.32732 0.27347 0.32266
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.702441

_iza_sc_FrameworkDensity = 28.468172

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

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

#MMJT_TO_anneal_parms 19 13.636661874 4.319831727 8.518818734 2.547225367 0.181224569 0.670849053 0.303722119 0.327317349 0.273465182 0.322656480 0.290533576 0.399505990 0.438346529 0.304324145 -0.079955308 0.360187470 0.179196878 0.722601728 0.489498125 0.702441344
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 11 0
# 0 0 1
# 0 1 1
# 0 23 1
# 1 18 1

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13_2_253555 Dupes Run TOTOPOL

CIF file