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142-2_2_302414 Dupes Run TOTOPOL

Structure Data

Name

142-2_2_302414

Type Code

n/a

Spacegroup

142

I 41/a c d

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

25.719

UC volume (Å³)

1244.210

avg. TD₁₀

978

Lattice Parameters

9.136

14.907

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 1.011

data_142-2_2_302414_bgbmin.cif
# energy = 0.050302
#FD = 25.72 T-atoms/1000 Angstroms^3

_cell_length_a           9.1360
_cell_length_b           9.1360
_cell_length_c           14.9067
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a c d'
_symmetry_Int_Tables_number 142
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.16437 0.00000
O O_12_1 0.34804 0.06270 0.06709
O O_12_2 0.35270 -0.22814 0.05856
Si Si2 0.33868 -0.08868 0.12500

_iza_sc_Energy_eV_TO2 = 0.050302

_iza_sc_FrameworkDensity = 25.719298

_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 9.135977871 14.906675404 0.164370847 -0.088677351 0.348042578 0.062698710 0.067094750 0.352699159 -0.228141940 0.058560814 0.050302187
# Graph Descriptor
# 142-2
# 2
# 5 6 
# 2
# 0 0 1
# 0 17 1