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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_645360_bgbmin.cif
# energy = 0.331468
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           3.9302
_cell_length_b           3.9302
_cell_length_c           31.0746
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.50000 0.03111
O O_11_1 0.25326 0.25326 0.00000
O O_12_1 0.24006 0.75298 0.06164
Si Si2 0.50000 1.00000 0.09034
O O_22_1 0.29980 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.331468

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1730.500

loop_
_iza_sc_CoordinationSequence
1 4 12 32 67 112 162 222 292 370 458 556 662 780 905 1040 
1 4 12 34 67 111 160 221 292 369 458 555 662 778 905 1040

loop_
_iza_sc_VertexSymbols
6.6.6.6.8_{5}.8_{8}
6_{2}.8_{7}.8_{5}.8_{5}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 9 3.930232058 31.074550696 0.031106073 0.090338422 0.253263705 0.240055606 0.752983303 0.061637130 0.299800404 0.331467817
# Graph Descriptor
# 98
# 2
# 2 6 
# 3
# 0 15 0
# 0 0 1
# 1 11 1

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98_2_645360 Dupes Run TOTOPOL

CIF file