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199_2_295293 Dupes Run TOTOPOL

Structure Data

Name

199_2_295293

Type Code

n/a

Spacegroup

199

I 21 3

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

28.172

UC volume (Å³)

1703.792

avg. TD₁₀

1349

Lattice Parameters

11.944

90.000

Topological Data

CS and VS

CS T1	1 4 10 23 46 82 124 175 232 292 359 434 520 610 704 809
VS T1	4.4.6.8_{2}.8_{4}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_199_2_295293_bgbmin.cif
# energy = 0.331793
#FD = 28.17 T-atoms/1000 Angstroms^3

_cell_length_a           11.9437
_cell_length_b           11.9437
_cell_length_c           11.9437
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 3'
_symmetry_Int_Tables_number 199

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37302 0.24343 0.06166
O O_11_1 0.50000 0.25000 0.00000
O O_11_2 0.25000 0.22931 0.00000
O O_12_1 0.36239 0.35519 0.12725
O O_12_2 0.14661 0.37180 0.14070
Si Si2 0.26047 0.43832 0.12681
O O_22_1 0.25000 0.50000 0.00000
O O_22_2 0.27255 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.331793

_iza_sc_FrameworkDensity = 28.172145

_iza_sc_avgTD10 = 1348.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 46 82 124 175 232 292 359 434 520 610 704 809 
1 4 10 23 46 82 124 175 232 292 359 434 520 610 704 809

loop_
_iza_sc_VertexSymbols
4.4.6.8_{2}.8_{4}.8_{4}
4.4.6.8_{2}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 17 11.943742790 0.373020620 0.243432857 0.061663536 0.260469248 0.438320320 0.126814420 0.000000465 0.229312795 0.362394946 0.355193856 0.127246232 0.146608498 0.371801799 0.140697261 0.499999803 0.272545924 0.331792915
# Graph Descriptor
# 199
# 2
# 0 0 
# 6
# 0 6 0
# 0 9 0
# 0 0 1
# 0 31 1
# 1 9 1
# 1 12 1