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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_41467_bgbmin.cif
# energy = 0.459452
#FD = 25.01 T-atoms/1000 Angstroms^3

_cell_length_a           4.4171
_cell_length_b           8.5629
_cell_length_c           12.4009
_cell_angle_alpha        90.0000
_cell_angle_beta         137.0108
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.54500 0.04652 0.16588
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.32727 0.00000 0.67637
O O_12_2 1.00000 0.02173 0.78151
O O_12_3 0.55121 0.23181 0.14308
Si Si2 0.54520 0.08058 0.63099
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.459452

_iza_sc_FrameworkDensity = 25.014011

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699 
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 4.417086879 8.562884790 12.400946334 2.391289027 0.545001114 0.046524943 0.165879675 0.545195739 0.080582765 0.630992962 0.327266890 0.000000361 0.676373098 0.999999206 0.021730249 0.781505610 0.551211313 0.231811795 0.143081264 0.459452496
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 13 1
# 0 16 1
# 0 19 1
# 1 13 1

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14_2_41467 Dupes Run TOTOPOL

CIF file