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141-2_2_424p Dupes Run TOTOPOL

Structure Data

Name

141-2_2_424p

Type Code

n/a

Spacegroup

141

I 41/a m d

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

20.645

UC volume (Å³)

968.748

avg. TD₁₀

1087

Lattice Parameters

6.104

26.000

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 36 72 88 132 180 232 280 360 426 484 592 648
VS T1	6_{2}.6_{2}.7_{2}.7_{2}.7_{2}.7_{2}
CS T2	1 4 10 24 44 65 100 139 176 232 297 350 423 503 576 666
VS T2	4.6.4.6.7.7_{2}

Topological Spheres data

D_i	D_f	D_sf
2.36	0.76	0.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_141-2_2_424p_bgbmin.cif
# energy = 0.471723
#FD = 20.65 T-atoms/1000 Angstroms^3

_cell_length_a         6.1040
_cell_length_b           6.1040
_cell_length_c           26.0005
_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 0.00000 -0.25000 0.12500
O O_01_1 0.20939, -0.25000, 0.08778
Si Si1 0.25213 -0.25000 0.02622
O O_11_1 0.50000, -0.25000, 0.02326
O O_11_2 0.20633, 0.00000, 0.00000

_iza_sc_Energy_eV_TO2 = 0.471723

_iza_sc_FrameworkDensity = 20.645002

_iza_sc_avgTD10 = 1085.800

loop_
_iza_sc_CoordinationSequence
1 4 12 24 36 72 88 132 180 232 280 360 426 484 592 648 
1 4 10 24 44 65 100 139 176 232 297 350 423 503 576 666

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.7_{2}.7_{2}.7_{2}.7_{2}
4.6.4.6.7.7_{2}
# Graph Descriptor
# 141-2
# 2
# 10 12 
# 3
# 0 0 1
# 1 4 1
# 1 9 1