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141-2_2_385p Dupes Run TOTOPOL

Structure Data

Name

141-2_2_385p

Type Code

cri

Spacegroup

141

I 41/a m d

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

19.461

UC volume (Å³)

616.618

avg. TD₁₀

982

Lattice Parameters

5.258

22.305

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
2.56	0.38	0.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_141-2_2_385p_bgbmin.cif
# energy = 0.069082
#FD = 19.46 T-atoms/1000 Angstroms^3

_cell_length_a         5.2578
_cell_length_b           5.2578
_cell_length_c           22.3053
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'I 41/a m d'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si0 0.50000 -0.25000 0.04167
O O_00_1 0.50000, 0.00000, 0.00000
O O_01_2 0.25000, -0.25000, 0.08333
Si Si1 0.00000 -0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.069082

_iza_sc_FrameworkDensity = 19.461188

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
# Graph Descriptor
# 141-2
# 2
# 4 10 
# 2
# 0 7 0
# 0 0 1