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CIF file

# This CIF file was created by TO_anneal version 1.006

data_46_2_407_bgbmin.cif
# energy = 0.038963
#FD = 21.16 T-atoms/1000 Angstroms^3

_cell_length_a           21.5331
_cell_length_b           7.2660
_cell_length_c           4.8326
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m a 2'
_symmetry_Int_Tables_number 46

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05794 0.12938 0.00000
O O_11_1 0.00000 0.50000 0.41424
O O_11_2 0.05422 0.17954 0.32620
O O_12_1 0.12334 0.47467 0.42625
Si Si2 0.18590 0.36596 0.33067
O O_22_1 0.18458 0.17274 0.49894
O O_22_2 0.25000 0.47512 0.40686

_iza_sc_Energy_eV_TO2 = 0.038963

_iza_sc_FrameworkDensity = 21.161094

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 20 21.533086156 7.265970801 4.832612198 0.057944744 0.129378081 0.185895253 0.365956224 0.330665882 0.414241703 0.054220282 0.179542844 0.326199650 0.123344559 0.474674006 0.426250142 0.184576622 0.172741892 0.498941805 0.475120990 0.406861541 0.038962878
# Graph Descriptor
# 46
# 2
# 0 0 
# 5
# 0 3 0
# 0 10 0
# 0 11 1
# 1 10 1
# 1 14 1

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46_2_407 Dupes Run TOTOPOL

CIF file