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225_6_98606p Dupes Run TOTOPOL

Structure Data

Name

225_6_98606p

Type Code

n/a

Spacegroup

225

F m -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

12.923

UC volume (Å³)

81712.605

avg. TD₁₀

621

Lattice Parameters

43.394

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 23 36 53 74 100 131 166 203 245 291 340 386
VS T1	3.6.4.8.4.8
CS T2	1 4 7 13 24 39 58 80 109 136 160 200 246 282 323 376
VS T2	3.8.4.4.4.10
CS T3	1 4 7 15 27 36 50 70 94 121 153 195 238 275 320 375
VS T3	3.4.4.8.4.10
CS T4	1 4 8 14 24 38 54 72 97 131 169 207 248 292 336 381
VS T4	3.6.4.8.4.10
CS T5	1 4 10 18 30 46 61 80 106 136 168 200 237 284 338 399
VS T5	4.4.8.8.12.0
CS T6	1 4 7 10 20 38 58 81 108 140 170 195 238 291 323 352
VS T6	3.4.4.10.4.10

Topological Spheres data

D_i	D_f	D_sf
20.77	4.14	4.14

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_225_6_98606p_bgbmin.cif
# energy = 0.213966
#FD = 12.92 T-atoms/1000 Angstroms^3

_cell_length_a           43.3940
_cell_length_b           43.3940
_cell_length_c           43.3940
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_Int_Tables_number 225

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29421 0.15677 0.03383
O O_11_1 0.30434, 0.15415, 0.00000
O O_11_2 0.32085, 0.17915, 0.04937
O O_12_1 0.29826, 0.11881, 0.03981
O O_16_1 0.25960, 0.17437, 0.03012
Si Si2 0.27373 0.09048 0.03627
O O_22_1 0.27243, 0.07876, 0.00000
O O_22_2 0.27957, 0.06178, 0.06178
O O_23_1 0.24295, 0.10997, 0.04515
Si Si3 0.24348 0.12831 0.07815
O O_33_1 0.23663, 0.10250, 0.10250
O O_34_1 0.27563, 0.14484, 0.08809
O O_35_1 0.21664, 0.15331, 0.08387
Si Si4 0.28405 0.16525 0.11797
O O_44_1 0.30548, 0.19452, 0.10955
O O_44_2 0.30046, 0.14380, 0.14380
O O_45_1 0.25115, 0.17667, 0.13035
Si Si5 0.21678 0.16737 0.11904
O O_55_1 0.19857, 0.19857, 0.11891
O O_55_2 0.20152, 0.14331, 0.14331
Si Si6 0.25062 0.19691 0.00000
O O_66_1 0.21525, 0.21525, 0.00000
O O_66_2 0.27613, 0.22387, 0.00000

_iza_sc_Energy_eV_TO2 = 0.213966

_iza_sc_FrameworkDensity = 12.923355

_iza_sc_avgTD10 = 619.909

loop_
_iza_sc_CoordinationSequence
1 4 7 13 24 39 58 80 109 136 160 200 246 282 323 376 
1 4 10 18 30 46 61 80 106 136 168 200 237 284 338 399 
1 4 7 15 27 36 50 70 94 121 153 195 238 275 320 375 
1 4 8 14 23 36 53 74 100 131 166 203 245 291 340 386 
1 4 8 14 24 38 54 72 97 131 169 207 248 292 336 381 
1 4 7 10 20 38 58 81 108 140 170 195 238 291 323 352

loop_
_iza_sc_VertexSymbols
3.8.4.4.4.10
4.4.8.8.12.0
3.4.4.8.4.10
3.6.4.8.4.8
3.6.4.8.4.10
3.4.4.10.4.10
# Graph Descriptor
# 225
# 6
# 0 0 0 0 0 10 
# 17
# 0 54 0
# 0 75 0
# 0 0 1
# 0 0 5
# 1 54 1
# 1 89 1
# 1 0 2
# 2 89 2
# 2 0 3
# 2 0 4
# 3 75 3
# 3 89 3
# 3 0 4
# 4 76 4
# 4 89 4
# 5 29 5
# 5 32 5