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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_41264_bgbmin.cif
# energy = 0.678167
#FD = 25.18 T-atoms/1000 Angstroms^3

_cell_length_a           9.8413
_cell_length_b           8.6433
_cell_length_c           12.1389
_cell_angle_alpha        90.0000
_cell_angle_beta         162.0783
_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 0.52738 0.04955 0.36404
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.37383 0.00346 0.68988
O O_12_2 0.99990 0.00833 0.21297
O O_12_3 0.56834 0.23287 0.41812
Si Si2 0.64665 0.08423 0.00002
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.678167

_iza_sc_FrameworkDensity = 25.178393

_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 9.841310908 8.643259941 12.138912836 2.828799860 0.527384814 0.049547869 0.364036437 0.646652091 0.084227842 0.000024670 0.373828690 0.003461311 0.689883458 0.999899851 0.008327762 0.212974313 0.568341118 0.232867048 0.418124830 0.678166585
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 12 1
# 0 16 1
# 0 18 1
# 1 12 1

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14_2_41264 Dupes Run TOTOPOL

CIF file