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225_6_25566p Dupes Run TOTOPOL

Structure Data

Name

225_6_25566p

Type Code

n/a

Spacegroup

225

F m -3 m

Energy (eV/TO₂)

0.34

FD (T/1000 Å³)

20.714

UC volume (Å³)

55615.673

avg. TD₁₀

709

Lattice Parameters

38.171

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 53 76 102 135 175 217 261 311 372 443 517
VS T1	4.4.4.8.6.8
CS T2	1 4 9 17 29 44 61 83 113 148 183 221 272 337 408 479
VS T2	4.4.4.6.6.8
CS T3	1 4 9 16 25 37 52 70 93 122 157 197 242 294 354 422
VS T3	4.4.4.6.6.8
CS T4	1 4 10 20 33 50 73 101 131 164 207 263 327 391 451 512
VS T4	4.4.6.8.6.8
CS T5	1 4 9 16 24 33 44 57 73 95 126 166 213 266 325 388
VS T5	4.4.4.6.6.8
CS T6	1 4 9 17 30 50 77 110 148 190 236 284 333 384 440 507
VS T6	4.4.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
11.14	3.08	3.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_225_6_25566p_bgbmin.cif
# energy = 0.335521
#FD = 20.71 T-atoms/1000 Angstroms^3

_cell_length_a           38.1709
_cell_length_b           38.1709
_cell_length_c           38.1709
_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 0.35236 0.09399 0.03916
O O_11_1 0.36260, 0.08262, 0.00000
O O_11_2 0.36779, 0.13221, 0.04797
O O_11_3 0.36789, 0.06611, 0.06611
O O_12_1 0.31109, 0.09307, 0.04229
Si Si2 0.27029 0.09274 0.03773
O O_22_1 0.26006, 0.07568, 0.00000
O O_22_2 0.25317, 0.07133, 0.07133
O O_23_1 0.26370, 0.13359, 0.03556
Si Si3 0.27634 0.17308 0.03430
O O_33_1 0.25686, 0.19186, 0.00000
O O_33_2 0.31826, 0.18174, 0.03403
O O_34_1 0.26818, 0.18158, 0.07362
Si Si4 0.27583 0.16811 0.11324
O O_44_1 0.29815, 0.20185, 0.13118
O O_44_2 0.28882, 0.12753, 0.12753
O O_45_1 0.23392, 0.16433, 0.11513
Si Si5 0.19944 0.14623 0.09550
O O_55_1 0.17851, 0.17851, 0.08315
O O_55_2 0.17836, 0.12527, 0.12527
O O_56_1 0.19841, 0.12119, 0.05979
Si Si6 0.16287 0.10233 0.04263
O O_66_1 0.16990, 0.09409, 0.00000
O O_66_2 0.12907, 0.12907, 0.04712
O O_66_3 0.15601, 0.06531, 0.06531

_iza_sc_Energy_eV_TO2 = 0.335521

_iza_sc_FrameworkDensity = 20.713533

_iza_sc_avgTD10 = 708.167

loop_
_iza_sc_CoordinationSequence
1 4 9 16 24 33 44 57 73 95 126 166 213 266 325 388 
1 4 9 16 25 37 52 70 93 122 157 197 242 294 354 422 
1 4 9 17 29 44 61 83 113 148 183 221 272 337 408 479 
1 4 10 20 33 50 73 101 131 164 207 263 327 391 451 512 
1 4 9 18 33 53 76 102 135 175 217 261 311 372 443 517 
1 4 9 17 30 50 77 110 148 190 236 284 333 384 440 507

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.4.4.6.6.8
4.4.4.6.6.8
4.4.6.8.6.8
4.4.4.8.6.8
4.4.4.8.6.8
# 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 75 2
# 2 0 3
# 3 75 3
# 3 89 3
# 3 0 4
# 4 76 4
# 4 89 4
# 4 0 5
# 5 54 5
# 5 76 5
# 5 89 5