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225_6_25851p Dupes Run TOTOPOL

Structure Data

Name

225_6_25851p

Type Code

n/a

Spacegroup

225

F m -3 m

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

18.784

UC volume (Å³)

61329.859

avg. TD₁₀

707

Lattice Parameters

39.436

90.000

Topological Data

CS and VS

CS T1	1 4 8 15 29 49 73 99 128 169 225 285 337 381 433 514
VS T1	4.4.4.8.4.8
CS T2	1 4 8 14 26 44 65 89 116 147 185 231 284 335 378 428
VS T2	4.4.4.8.4.12
CS T3	1 4 9 16 25 37 52 71 96 126 162 204 249 296 345 397
VS T3	4.4.4.6.8.12
CS T4	1 4 8 14 23 34 51 74 98 127 163 202 247 298 350 405
VS T4	4.4.4.4.8.12
CS T5	1 4 9 16 25 39 60 86 117 150 182 218 262 316 378 440
VS T5	4.4.4.8.8.12
CS T6	1 4 10 20 33 50 73 104 143 185 228 275 333 404 480 552
VS T6	4.6.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
13.79	2.98	2.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_225_6_25851p_bgbmin.cif
# energy = 0.474741
#FD = 18.78 T-atoms/1000 Angstroms^3

_cell_length_a           39.4358
_cell_length_b           39.4358
_cell_length_c           39.4358
_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 0.35175 0.09539 0.03897
O O_11_1 0.36068, 0.08639, 0.00000
O O_11_2 0.38031, 0.11969, 0.05514
O O_11_3 0.35161, 0.06005, 0.06005
O O_12_1 0.31506, 0.11446, 0.04055
Si Si2 0.28353 0.08939 0.03441
O O_22_1 0.28916, 0.06875, 0.00000
O O_22_2 0.28262, 0.06446, 0.06446
O O_23_1 0.24724, 0.10674, 0.03356
Si Si3 0.21150 0.08673 0.03541
O O_33_1 0.19261, 0.08117, 0.00000
O O_33_2 0.21626, 0.05019, 0.05019
O O_34_1 0.19103, 0.11114, 0.05916
Si Si4 0.19438 0.14706 0.04045
O O_44_1 0.19414, 0.14668, 0.00000
O O_44_2 0.16189, 0.16189, 0.05523
O O_45_1 0.22368, 0.17059, 0.05178
Si Si5 0.25181 0.19682 0.04285
O O_55_1 0.26459, 0.18659, 0.00000
O O_55_2 0.23436, 0.23436, 0.04310
O O_56_1 0.26541, 0.18604, 0.08372
Si Si6 0.25271 0.19138 0.12661
O O_66_1 0.28313, 0.21687, 0.14103
O O_66_2 0.21626, 0.21626, 0.12810
O O_66_3 0.25140, 0.15476, 0.15476

_iza_sc_Energy_eV_TO2 = 0.474741

_iza_sc_FrameworkDensity = 18.783706

_iza_sc_avgTD10 = 705.833

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 52 71 96 126 162 204 249 296 345 397 
1 4 8 14 23 34 51 74 98 127 163 202 247 298 350 405 
1 4 9 16 25 39 60 86 117 150 182 218 262 316 378 440 
1 4 8 14 26 44 65 89 116 147 185 231 284 335 378 428 
1 4 8 15 29 49 73 99 128 169 225 285 337 381 433 514 
1 4 10 20 33 50 73 104 143 185 228 275 333 404 480 552

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.12
4.4.4.4.8.12
4.4.4.8.8.12
4.4.4.8.4.12
4.4.4.8.4.8
4.6.4.8.6.8
# Graph Descriptor
# 225
# 6
# 0 0 0 0 0 0 
# 19
# 0 54 0
# 0 75 0
# 0 89 0
# 0 0 1
# 1 54 1
# 1 89 1
# 1 0 2
# 2 54 2
# 2 89 2
# 2 0 3
# 3 54 3
# 3 76 3
# 3 0 4
# 4 54 4
# 4 76 4
# 4 0 5
# 5 75 5
# 5 76 5
# 5 89 5