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141-2_2_301p Dupes Run TOTOPOL

Structure Data

Name

141-2_2_301p

Type Code

n/a

Spacegroup

141

I 41/a m d

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.537

UC volume (Å³)

2902.665

avg. TD₁₀

755

Lattice Parameters

13.207

16.641

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 49 72 96 123 156 194 235 277 322 375 434
VS T1	4.4.6_{2}.6_{3}.6_{3}.10_{4}
CS T2	1 4 10 18 31 50 71 96 122 154 196 236 275 322 375 434
VS T2	4.4.6.6.6_{2}.10_{4}

Topological Spheres data

D_i	D_f	D_sf
6.50	5.71	5.71

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_141-2_2_301p_bgbmin.cif
# energy = 0.008195
#FD = 16.54 T-atoms/1000 Angstroms^3

_cell_length_a         13.2071
_cell_length_b           13.2071
_cell_length_c           16.6411
_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 0.11701 0.13492 0.03781
O O_00_1 0.12213, 0.25000, 0.07127
O O_00_2 0.00000, 0.09930, 0.03247
O O_01_3 0.17824, 0.06119, 0.09847
O O_01_4 0.16848, 0.13012, -0.05043
Si Si1 0.19431 -0.05569 0.12500

_iza_sc_Energy_eV_TO2 = 0.008195

_iza_sc_FrameworkDensity = 16.536509

_iza_sc_avgTD10 = 754.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 49 72 96 123 156 194 235 277 322 375 434 
1 4 10 18 31 50 71 96 122 154 196 236 275 322 375 434

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{3}.6_{3}.10_{4}
4.4.6.6.6_{2}.10_{4}
# Graph Descriptor
# 141-2
# 2
# 0 6 
# 4
# 0 23 0
# 0 25 0
# 0 0 1
# 0 9 1