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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_645351_bgbmin.cif
# energy = 0.416652
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           3.9355
_cell_length_b           3.9355
_cell_length_c           30.9921
_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 0.08991
O O_11_1 0.19740 0.75000 0.12500
O O_12_1 0.25906 0.25083 0.06183
Si Si2 0.50000 1.00000 0.03155
O O_22_1 0.24730 0.75270 0.00000

_iza_sc_Energy_eV_TO2 = 0.416652

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1730.500

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

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

#MMJT_TO_anneal_parms 9 3.935454258 30.992135668 0.089912169 0.031545859 0.197396360 0.259064743 0.250825473 0.061831534 0.752699358 0.416652417
# Graph Descriptor
# 98
# 2
# 2 6 
# 3
# 0 9 0
# 0 2 1
# 1 16 1

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98_2_645351 Dupes Run TOTOPOL

CIF file