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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_606966_bgbmin.cif
# energy = 0.917709
#FD = 28.26 T-atoms/1000 Angstroms^3

_cell_length_a           5.4516
_cell_length_b           5.4516
_cell_length_c           28.5735
_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 0.34568 0.26105 0.05544
O O_11_1 0.50000 1.00000 0.06342
O O_11_2 0.50000 0.50000 0.07590
O O_11_3 0.30948 0.30948 0.00000
O O_12_1 0.06388 0.24885 0.07677
Si Si2 0.09633 0.75000 0.12500
O O_22_1 0.00000 1.00000 0.12500

_iza_sc_Energy_eV_TO2 = 0.917709

_iza_sc_FrameworkDensity = 28.261368

_iza_sc_avgTD10 = 1097.667

loop_
_iza_sc_CoordinationSequence
1 4 11 24 44 68 98 138 185 235 290 353 420 493 571 656 
1 4 12 24 40 66 100 138 184 236 292 354 420 494 572 656

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6_{2}
6.6.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 13 5.451644413 28.573472029 0.345676805 0.261049152 0.055437287 0.096328001 0.063415343 0.075897461 0.309481397 0.063881123 0.248852446 0.076771804 0.124999964 0.917709252
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 6 0
# 0 7 0
# 0 15 0
# 0 4 1
# 1 4 1

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98_2_606966 Dupes Run TOTOPOL

CIF file