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141-2_2_279p Dupes Run TOTOPOL

Structure Data

Name

141-2_2_279p

Type Code

GIS

Spacegroup

141

I 41/a m d

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

17.194

UC volume (Å³)

2791.679

avg. TD₁₀

727

Lattice Parameters

9.551

30.601

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414
VS T1	4.4.4.8_{2}.8.8

Topological Spheres data

D_i	D_f	D_sf
4.99	3.06	2.35

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_141-2_2_279p_bgbmin.cif
# energy = 0.025157
#FD = 17.19 T-atoms/1000 Angstroms^3

_cell_length_a         9.5514
_cell_length_b           9.5514
_cell_length_c           30.6007
_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 0.15997 0.08875 0.04455
O O_00_1 0.17343, 0.00000, 0.00000
O O_00_2 0.20511, 0.25000, 0.03523
O O_00_3 0.00000, 0.08393, 0.06196
O O_01_4 0.26234, 0.02014, 0.08133
Si Si1 0.33440 0.08440 0.12500
O O_11_1 0.30478, 0.25000, 0.12500

_iza_sc_Energy_eV_TO2 = 0.025157

_iza_sc_FrameworkDensity = 17.194095

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
# Graph Descriptor
# 141-2
# 2
# 0 6 
# 5
# 0 9 0
# 0 23 0
# 0 25 0
# 0 0 1
# 1 19 1