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223_3_2952548 Dupes Run TOTOPOL

Structure Data

Name

223_3_2952548

Type Code

MEP

Spacegroup

223

P m -3 n

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

19.088

UC volume (Å³)

2409.877

avg. TD₁₀

1060

Lattice Parameters

13.407

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 44 64 98 144 172 222 272 340 438 476 528 642
VS T1	5.5.5.5.6.6
CS T2	1 4 12 24 42 67 95 133 177 219 277 338 397 471 570 640
VS T2	5.5.5.5.5.5
CS T3	1 4 12 25 42 69 100 129 176 229 277 338 404 481 556 647
VS T3	5.5.5.5.5.6

Topological Spheres data

D_i	D_f	D_sf
5.11	1.52	1.52

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_223_3_2952548_bgbmin.cif
# energy = 0.078127
#FD = 19.09 T-atoms/1000 Angstroms^3

_cell_length_a           13.4070
_cell_length_b           13.4070
_cell_length_c           13.4070
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m -3 n'
_symmetry_Int_Tables_number 223

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17958 0.17958 0.17958
O O_11_1 0.25000 0.25000 0.25000
O O_12_1 0.24678 0.11795 0.10046
Si Si2 0.31289 0.10796 0.00000
O O_22_1 0.00000 0.36493 0.00000
O O_23_1 0.39874 0.18523 0.00000
Si Si3 0.50000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.078127

_iza_sc_FrameworkDensity = 19.088121

_iza_sc_avgTD10 = 1058.826

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 67 95 133 177 219 277 338 397 471 570 640 
1 4 12 25 42 69 100 129 176 229 277 338 404 481 556 647 
1 4 12 26 44 64 98 144 172 222 272 340 438 476 528 642

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.5
5.5.5.5.5.6
5.5.5.5.6.6

#MMJT_TO_anneal_parms 10 13.406998261 0.179579516 0.312890379 0.107957253 0.246779602 0.117947404 0.100462229 0.364926323 0.398740346 0.185227506 0.078126900
# Graph Descriptor
# 223
# 3
# 5 12 14 
# 4
# 0 21 0
# 0 0 1
# 1 7 1
# 1 0 2