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225_6_88788p Dupes Run TOTOPOL

Structure Data

Name

225_6_88788p

Type Code

n/a

Spacegroup

225

F m -3 m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

19.724

UC volume (Å³)

53537.875

avg. TD₁₀

768

Lattice Parameters

37.690

90.000

Topological Data

CS and VS

CS T1	1 4 9 14 22 40 64 91 124 156 186 226 277 337 411 491
VS T1	4.5.4.6.4.6
CS T2	1 4 10 20 35 54 75 100 131 171 219 272 332 400 471 537
VS T2	4.8.4.8.5.6
CS T3	1 4 9 17 30 48 70 96 126 162 205 252 302 356 414 477
VS T3	4.4.4.8.6.9
CS T4	1 4 9 17 30 48 68 92 126 169 212 252 295 347 407 472
VS T4	4.4.4.8.6.9
CS T5	1 4 9 17 29 46 70 99 128 158 196 245 297 349 411 486
VS T5	4.4.4.8.6.12
CS T6	1 4 9 16 28 44 66 96 126 157 193 237 293 356 422 496
VS T6	4.5.4.6.4.8

Topological Spheres data

D_i	D_f	D_sf
10.81	3.83	3.83

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_225_6_88788p_bgbmin.cif
# energy = 0.250204
#FD = 19.72 T-atoms/1000 Angstroms^3

_cell_length_a           37.6895
_cell_length_b           37.6895
_cell_length_c           37.6895
_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 0.33667 0.10145 0.04247
O O_11_1 0.33048, 0.09328, 0.00000
O O_11_2 0.37054, 0.12946, 0.04674
O O_11_3 0.34566, 0.06443, 0.06443
O O_12_1 0.29943, 0.11771, 0.06067
Si Si2 0.30368 0.14407 0.09535
O O_22_1 0.32423, 0.17577, 0.07789
O O_22_2 0.32843, 0.12330, 0.12330
O O_23_1 0.27128, 0.16215, 0.11921
Si Si3 0.24782 0.19694 0.10771
O O_33_1 0.27364, 0.22636, 0.08635
O O_33_2 0.22097, 0.22097, 0.13399
O O_34_1 0.22024, 0.17205, 0.08713
Si Si4 0.20968 0.15542 0.05044
O O_44_1 0.17809, 0.17809, 0.03300
O O_45_1 0.19682, 0.11412, 0.05287
O O_46_1 0.24634, 0.16281, 0.03073
Si Si5 0.15748 0.09908 0.04220
O O_55_1 0.15510, 0.09353, 0.00000
O O_55_2 0.12662, 0.12662, 0.05463
O O_55_3 0.15126, 0.06128, 0.06128
Si Si6 0.25256 0.19114 0.00000
O O_66_1 0.22302, 0.22302, 0.00000
O O_66_2 0.29275, 0.20725, 0.00000

_iza_sc_Energy_eV_TO2 = 0.250204

_iza_sc_FrameworkDensity = 19.724329

_iza_sc_avgTD10 = 766.636

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 48 70 96 126 162 205 252 302 356 414 477 
1 4 9 17 30 48 68 92 126 169 212 252 295 347 407 472 
1 4 9 17 29 46 70 99 128 158 196 245 297 349 411 486 
1 4 9 16 28 44 66 96 126 157 193 237 293 356 422 496 
1 4 10 20 35 54 75 100 131 171 219 272 332 400 471 537 
1 4 9 14 22 40 64 91 124 156 186 226 277 337 411 491

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.9
4.4.4.8.6.9
4.4.4.8.6.12
4.5.4.6.4.8
4.8.4.8.5.6
4.5.4.6.4.6
# Graph Descriptor
# 225
# 6
# 0 0 0 0 0 10 
# 18
# 0 54 0
# 0 75 0
# 0 89 0
# 0 0 1
# 1 75 1
# 1 89 1
# 1 0 2
# 2 75 2
# 2 76 2
# 2 0 3
# 3 76 3
# 3 0 4
# 3 0 5
# 4 54 4
# 4 76 4
# 4 89 4
# 5 29 5
# 5 32 5