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CIF file

# This CIF file was created by TO_anneal version 1.009

data_17_2_20410_bgbmin.cif
# energy = 0.000000
#FD = 23.69 T-atoms/1000 Angstroms^3

_cell_length_a           4.7485
_cell_length_b           9.4965
_cell_length_c           7.4878
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.12503 0.37501
O O_11_1 0.00000 0.06337 0.25000
O O_11_2 0.50000 0.18668 0.25000
O O_11_3 0.37330 0.00000 0.50000
O O_12_1 0.12667 0.25002 0.50002
Si Si2 0.24999 0.37502 0.62502
O O_22_1 0.00000 0.43672 0.75000
O O_22_2 0.50000 0.31337 0.75000
O O_22_3 0.37335 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.000000

_iza_sc_FrameworkDensity = 23.692591

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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

#MMJT_TO_anneal_parms 18 4.748523345 9.496459832 7.487849682 0.249995690 0.125025635 0.375013276 0.249994675 0.375023577 0.625017780 0.063374834 0.186681792 0.373300169 0.126669463 0.250023693 0.500020481 0.436718668 0.313366266 0.373345722 0.000000189
# Graph Descriptor
# 17
# 2
# 0 0 
# 7
# 0 11 0
# 0 13 0
# 0 16 0
# 0 0 1
# 1 12 1
# 1 14 1
# 1 19 1

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17_2_20410 Dupes Run TOTOPOL

CIF file