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142_2_302429 Dupes Run TOTOPOL

Structure Data

Name

142_2_302429

Type Code

n/a

Spacegroup

142

I 41/a c d:1

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

25.577

UC volume (Å³)

1251.094

avg. TD₁₀

978

Lattice Parameters

9.151

14.940

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 42 64 92 124 162 204 252 304 362 424 492 564
VS T1	4.4.8_{2}.8_{2}.8_{8}.8_{8}
CS T2	1 4 10 24 42 64 90 124 162 204 250 304 362 424 490 564
VS T2	4.4.8_{7}.8_{7}.8_{7}.8_{7}

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_142_2_302429_bgbmin.cif
# energy = 0.068346
#FD = 25.58 T-atoms/1000 Angstroms^3

_cell_length_a           9.1509
_cell_length_b           9.1509
_cell_length_c           14.9404
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a c d:1'
_symmetry_Int_Tables_number 142

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.39442 0.12500
O O_12_1 0.35339 0.29096 0.06366
O O_12_2 0.15369 0.50000 0.06168
Si Si2 0.35300 0.14700 0.00000

_iza_sc_Energy_eV_TO2 = 0.068346

_iza_sc_FrameworkDensity = 25.577416

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 10 24 42 64 90 124 162 204 250 304 362 424 490 564

loop_
_iza_sc_VertexSymbols
4.4.8_{2}.8_{2}.8_{8}.8_{8}
4.4.8_{7}.8_{7}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 10 9.150945502 14.940370708 0.394417776 0.147002981 0.353387898 0.290964137 0.063659121 0.153687503 0.499999996 0.061681687 0.068346106
# Graph Descriptor
# 142
# 2
# 5 6 
# 2
# 0 0 1
# 0 17 1