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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_105845_bgbmin.cif
# energy = 0.980850
#FD = 24.22 T-atoms/1000 Angstroms^3

_cell_length_a           4.2780
_cell_length_b           8.6106
_cell_length_c           9.5461
_cell_angle_alpha        90.0000
_cell_angle_beta         69.9121
_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 0.15292 0.14803 0.06895
O O_11_1 0.00000 0.16302 0.25000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.06734 0.76828 0.00011
O O_12_2 0.45285 0.72122 0.49087
Si Si2 0.17886 0.63569 0.07321
O O_22_1 0.00000 0.65151 0.25000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.980850

_iza_sc_FrameworkDensity = 24.224240

_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 18 4.277965278 8.610611443 9.546094055 1.220197135 0.152915933 0.148033899 0.068946219 0.178863154 0.635694342 0.073208670 0.163022743 0.067340833 0.768280424 0.000113187 0.452852003 0.721216078 0.490869165 0.651505887 0.980849569
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 9 0
# 0 11 1
# 0 17 1
# 1 3 1
# 1 11 1

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13_2_105845 Dupes Run TOTOPOL

CIF file