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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_134734_bgbmin.cif
# energy = 0.112115
#FD = 24.02 T-atoms/1000 Angstroms^3

_cell_length_a           7.1749
_cell_length_b           5.4283
_cell_length_c           11.1637
_cell_angle_alpha        90.0000
_cell_angle_beta         129.9946
_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 0.15366 0.50013 0.18734
O O_11_1 0.00000 0.49945 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.31699 0.25210 0.25080
O O_12_2 0.31103 0.75207 0.24918
Si Si2 0.27897 0.00298 0.31266
O O_22_1 0.00000 0.00426 0.25000
O O_22_2 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.112115

_iza_sc_FrameworkDensity = 24.017033

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 18 7.174850140 5.428256688 11.163727536 2.268834081 0.153656149 0.500127703 0.187343609 0.278973503 0.002975878 0.312663043 0.499447813 0.316991342 0.252096428 0.250797007 0.311030043 0.752073349 0.249184916 0.004257436 0.112114758
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 11 0
# 0 0 1
# 0 1 1
# 1 3 1
# 1 16 1

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13_2_134734 Dupes Run TOTOPOL

CIF file