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229_5_2925458 Dupes Run TOTOPOL

Structure Data

Name

229_5_2925458

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

23.146

UC volume (Å³)

20737.717

avg. TD₁₀

948

Lattice Parameters

27.474

90.000

Topological Data

CS and VS

CS T1	1 4 11 20 33 55 84 116 151 196 252 314 369 418 473 540
VS T1	4.5.5.6_{2}.6.8
CS T2	1 4 9 19 36 58 86 120 157 200 254 316 377 432 483 541
VS T2	4.4.4.5.6.8
CS T3	1 4 10 21 39 65 95 127 163 202 246 298 359 430 509 593
VS T3	4.6.4.8.6.6_{2}
CS T4	1 4 11 23 40 62 88 119 155 198 247 300 362 431 506 584
VS T4	4.6.5.8.6_{2}.8_{2}
CS T5	1 4 11 24 41 59 82 116 157 201 252 307 359 414 480 562
VS T5	4.5.6.8_{3}.6_{2}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
10.07	3.29	3.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_2925458_bgbmin.cif
# energy = 0.212527
#FD = 23.15 T-atoms/1000 Angstroms^3

_cell_length_a           27.4739
_cell_length_b           27.4739
_cell_length_c           27.4739
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37945 0.27047 0.04904
O O_11_1 0.40245 0.25000 0.09755
O O_11_2 0.40231 0.24968 0.00000
O O_12_1 0.32121 0.25596 0.04817
O O_13_1 0.44995 0.17388 0.10267
Si Si2 0.28675 0.21714 0.07878
O O_22_1 0.25118 0.25118 0.11527
O O_24_1 0.32609 0.17447 0.09700
O O_25_1 0.24967 0.18245 0.04851
Si Si3 0.44980 0.14526 0.05020
O O_33_1 0.45255 0.17638 0.00000
O O_33_2 0.45154 0.38711 0.00000
O O_34_1 0.39905 0.11708 0.05015
Si Si4 0.34057 0.12793 0.05595
O O_44_1 0.32109 0.13767 0.00000
O O_44_2 0.31794 0.07750 0.07750
Si Si5 0.21158 0.13554 0.05286
O O_55_1 0.21158 0.10798 0.00000
O O_55_2 0.15749 0.15749 0.06236
O O_55_3 0.22494 0.09749 0.09749

_iza_sc_Energy_eV_TO2 = 0.212527

_iza_sc_FrameworkDensity = 23.146108

_iza_sc_avgTD10 = 947.200

loop_
_iza_sc_CoordinationSequence
1 4 11 20 33 55 84 116 151 196 252 314 369 418 473 540 
1 4 11 24 41 59 82 116 157 201 252 307 359 414 480 562 
1 4 9 19 36 58 86 120 157 200 254 316 377 432 483 541 
1 4 11 23 40 62 88 119 155 198 247 300 362 431 506 584 
1 4 10 21 39 65 95 127 163 202 246 298 359 430 509 593

loop_
_iza_sc_VertexSymbols
4.5.5.6_{2}.6.8
4.5.6.8_{3}.6_{2}.8_{4}
4.4.4.5.6.8
4.6.5.8.6_{2}.8_{2}
4.6.4.8.6.6_{2}

#MMJT_TO_anneal_parms 50 27.473948945 0.379450704 0.270468280 0.049037345 0.286745184 0.217141811 0.078779081 0.449801802 0.145262223 0.050197707 0.340566908 0.127927339 0.055948496 0.211582025 0.135541306 0.052855145 0.097546232 0.402314886 0.249679901 0.321210805 0.255959201 0.048166807 0.449951262 0.173878914 0.102670059 0.251184520 0.115268592 0.326087826 0.174474915 0.097004986 0.249668569 0.182447192 0.048510990 0.452546987 0.176375880 0.451540988 0.387110292 0.399046663 0.117084606 0.050150269 0.321094528 0.137665481 0.317939614 0.077502915 0.211582161 0.107976553 0.157488100 0.062364646 0.224938574 0.097494332 0.212526597
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 48 0
# 0 53 0
# 0 0 1
# 0 48 2
# 1 76 1
# 1 0 3
# 1 0 4
# 2 53 2
# 2 57 2
# 2 0 3
# 3 53 3
# 3 84 3
# 4 53 4
# 4 76 4
# 4 84 4