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225_6_150626p Dupes Run TOTOPOL

Structure Data

Name

225_6_150626p

Type Code

n/a

Spacegroup

225

F m -3 m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

19.258

UC volume (Å³)

49850.253

avg. TD₁₀

825

Lattice Parameters

36.803

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 56 81 111 147 186 233 287 346 408 470 537
VS T1	4.6.4.8.6.7
CS T2	1 4 9 19 35 54 80 111 142 186 236 280 332 392 462 541
VS T2	4.6.4.6.4.7
CS T3	1 4 9 18 31 47 70 98 132 175 219 267 322 383 450 519
VS T3	4.4.4.7.6.8
CS T4	1 4 9 16 25 37 53 74 101 136 180 230 285 344 407 474
VS T4	4.4.4.6.6.8
CS T5	1 4 10 21 38 60 85 114 150 190 234 282 336 400 467 541
VS T5	4.4.6.7.6.8
CS T6	1 4 10 19 31 50 77 111 152 196 244 296 349 406 467 540
VS T6	4.4.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
9.76	2.93	2.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_225_6_150626p_bgbmin.cif
# energy = 0.117252
#FD = 19.26 T-atoms/1000 Angstroms^3

_cell_length_a           36.8035
_cell_length_b           36.8035
_cell_length_c           36.8035
_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 0.35858 0.09019 0.03633
O O_11_1 0.37514, 0.07246, 0.00000
O O_11_2 0.36725, 0.13275, 0.03813
O O_11_3 0.37560, 0.07087, 0.07087
O O_12_1 0.31628, 0.08462, 0.03534
Si Si2 0.27643 0.09824 0.04104
O O_22_1 0.25880, 0.09883, 0.00000
O O_22_2 0.25723, 0.06933, 0.06933
O O_23_1 0.28285, 0.13820, 0.05872
Si Si3 0.27835 0.15875 0.09736
O O_33_1 0.30360, 0.19640, 0.09868
O O_33_2 0.28852, 0.13100, 0.13100
O O_34_1 0.23460, 0.16653, 0.09714
Si Si4 0.20067 0.14169 0.08141
O O_44_1 0.16301, 0.16301, 0.08870
O O_44_2 0.19903, 0.10369, 0.10369
O O_45_1 0.20387, 0.13286, 0.03767
Si Si5 0.18188 0.12248 0.00000
O O_55_1 0.14684, 0.14684, 0.00000
O O_56_1 0.16564, 0.08092, 0.00000
Si Si6 0.12504 0.06172 0.00000
O O_66_1 0.09279, 0.09279, 0.00000
O O_66_2 0.12097, 0.03621, -0.03621

_iza_sc_Energy_eV_TO2 = 0.117252

_iza_sc_FrameworkDensity = 19.257666

_iza_sc_avgTD10 = 823.800

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 53 74 101 136 180 230 285 344 407 474 
1 4 9 18 31 47 70 98 132 175 219 267 322 383 450 519 
1 4 10 21 36 56 81 111 147 186 233 287 346 408 470 537 
1 4 10 21 38 60 85 114 150 190 234 282 336 400 467 541 
1 4 9 19 35 54 80 111 142 186 236 280 332 392 462 541 
1 4 10 19 31 50 77 111 152 196 244 296 349 406 467 540

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.4.4.7.6.8
4.6.4.8.6.7
4.4.6.7.6.8
4.6.4.6.4.7
4.4.6.6.6.6
# Graph Descriptor
# 225
# 6
# 0 0 0 0 10 10 
# 17
# 0 54 0
# 0 75 0
# 0 89 0
# 0 0 1
# 1 54 1
# 1 89 1
# 1 0 2
# 2 75 2
# 2 89 2
# 2 0 3
# 3 76 3
# 3 89 3
# 3 0 4
# 4 29 4
# 4 0 5
# 5 29 5
# 5 37 5