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225_6_49875p Dupes Run TOTOPOL

Structure Data

Name

225_6_49875p

Type Code

n/a

Spacegroup

225

F m -3 m

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

16.625

UC volume (Å³)

69294.350

avg. TD₁₀

718

Lattice Parameters

41.074

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 51 69 91 121 158 199 242 290 349 421 494
VS T1	4.4.5.8.6.12
CS T2	1 4 8 13 21 34 54 82 114 144 175 213 260 317 381 444
VS T2	4.4.4.5.4.8
CS T3	1 4 9 16 26 41 61 87 116 142 173 219 275 328 380 449
VS T3	4.5.4.8.4.8
CS T4	1 4 10 19 30 45 65 91 120 148 185 238 300 354 393 441
VS T4	4.5.4.6.8.12
CS T5	1 4 9 15 25 42 60 82 111 142 179 222 274 336 394 444
VS T5	4.5.4.6.4.6
CS T6	1 4 10 21 37 56 76 99 130 172 221 267 308 352 409 479
VS T6	4.4.6.6.6.8

Topological Spheres data

D_i	D_f	D_sf
16.35	3.74	3.74

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_225_6_49875p_bgbmin.cif
# energy = 0.352487
#FD = 16.62 T-atoms/1000 Angstroms^3

_cell_length_a           41.0739
_cell_length_b           41.0739
_cell_length_c           41.0739
_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 0.26349 0.18860 0.03549
O O_11_1 0.25351, 0.19994, 0.00000
O O_11_2 0.27946, 0.22054, 0.05384
O O_12_1 0.29186, 0.16194, 0.03199
O O_13_1 0.23051, 0.17335, 0.05023
Si Si2 0.31726 0.13319 0.03366
O O_22_1 0.31157, 0.10991, 0.00000
O O_22_2 0.35377, 0.14623, 0.03341
O O_24_1 0.31016, 0.12423, 0.07130
Si Si3 0.19968 0.15206 0.03805
O O_33_1 0.20002, 0.15507, 0.00000
O O_33_2 0.16730, 0.16730, 0.05284
O O_35_1 0.19785, 0.11289, 0.04377
Si Si4 0.27500 0.13545 0.08632
O O_44_1 0.27421, 0.11933, 0.11933
O O_45_1 0.25189, 0.11419, 0.06280
O O_46_1 0.26545, 0.17249, 0.10248
Si Si5 0.23015 0.09185 0.03924
O O_55_1 0.24093, 0.09101, 0.00000
O O_55_2 0.22643, 0.05546, 0.05546
Si Si6 0.25155 0.19338 0.13577
O O_66_1 0.28112, 0.21888, 0.14551
O O_66_2 0.21733, 0.21733, 0.12979
O O_66_3 0.24630, 0.16660, 0.16660

_iza_sc_Energy_eV_TO2 = 0.352487

_iza_sc_FrameworkDensity = 16.624688

_iza_sc_avgTD10 = 716.500

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 54 82 114 144 175 213 260 317 381 444 
1 4 9 15 25 42 60 82 111 142 179 222 274 336 394 444 
1 4 9 16 26 41 61 87 116 142 173 219 275 328 380 449 
1 4 10 19 30 45 65 91 120 148 185 238 300 354 393 441 
1 4 10 20 34 51 69 91 121 158 199 242 290 349 421 494 
1 4 10 21 37 56 76 99 130 172 221 267 308 352 409 479

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.8
4.5.4.6.4.6
4.5.4.8.4.8
4.5.4.6.8.12
4.4.5.8.6.12
4.4.6.6.6.8
# Graph Descriptor
# 225
# 6
# 0 0 0 0 0 0 
# 18
# 0 54 0
# 0 75 0
# 0 0 1
# 0 0 2
# 1 54 1
# 1 75 1
# 1 0 3
# 2 54 2
# 2 76 2
# 2 0 4
# 3 89 3
# 3 0 4
# 3 0 5
# 4 54 4
# 4 89 4
# 5 75 5
# 5 76 5
# 5 89 5