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229_5_7991410 Dupes Run TOTOPOL

Structure Data

Name

229_5_7991410

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.570

UC volume (Å³)

20027.474

avg. TD₁₀

880

Lattice Parameters

27.157

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 56 82 110 142 184 236 290 344 404 473 555
VS T1	4.6_{2}.4.8_{2}.8.8_{3}
CS T2	1 4 9 17 29 47 73 106 145 189 238 293 354 422 498 581
VS T2	4.4.4.8.6.8_{2}
CS T3	1 4 9 17 30 50 77 110 148 190 237 289 345 405 471 546
VS T3	4.4.4.6.6.8
CS T4	1 4 9 18 34 57 84 114 148 188 236 293 360 432 503 572
VS T4	4.4.4.8.6.8_{2}
CS T5	1 4 11 24 40 58 80 109 148 190 230 277 336 402 476 554
VS T5	4.8_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
11.17	3.33	3.33

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_7991410_bgbmin.cif
# energy = 0.271492
#FD = 21.57 T-atoms/1000 Angstroms^3

_cell_length_a           27.1566
_cell_length_b           27.1566
_cell_length_c           27.1566
_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 0.44150 0.36677 0.05850
O O_11_1 0.43639 0.34956 0.00000
O O_11_2 0.42473 0.12735 0.00000
O O_11_3 0.42225 0.42225 0.06031
O O_12_1 0.40585 0.33346 0.10169
Si Si2 0.36296 0.29587 0.07901
O O_22_1 0.32758 0.32758 0.04599
O O_23_1 0.32673 0.25475 0.10981
O O_25_1 0.39625 0.26974 0.04636
Si Si3 0.28701 0.20993 0.12870
O O_33_1 0.23770 0.23770 0.14834
O O_33_2 0.30778 0.17368 0.17368
O O_34_1 0.27077 0.17530 0.08129
Si Si4 0.22451 0.14231 0.05919
O O_44_1 0.23285 0.13156 0.00000
O O_44_2 0.17359 0.17359 0.06617
O O_44_3 0.22092 0.09047 0.09047
Si Si5 0.45132 0.25000 0.04868
O O_55_1 0.45271 0.21553 0.00000

_iza_sc_Energy_eV_TO2 = 0.271492

_iza_sc_FrameworkDensity = 21.570444

_iza_sc_avgTD10 = 878.556

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 50 77 110 148 190 237 289 345 405 471 546 
1 4 10 21 36 56 82 110 142 184 236 290 344 404 473 555 
1 4 9 18 34 57 84 114 148 188 236 293 360 432 503 572 
1 4 9 17 29 47 73 106 145 189 238 293 354 422 498 581 
1 4 11 24 40 58 80 109 148 190 230 277 336 402 476 554

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.6_{2}.4.8_{2}.8.8_{3}
4.4.4.8.6.8_{2}
4.4.4.8.6.8_{2}
4.8_{2}.6.6.6.6

#MMJT_TO_anneal_parms 46 27.156568302 0.441502730 0.366772497 0.058497038 0.362956812 0.295873121 0.079008685 0.287012294 0.209927717 0.128699761 0.224506295 0.142314955 0.059188236 0.048678875 0.436389390 0.349555621 0.424731199 0.127354299 0.422252291 0.060310073 0.405853465 0.333461809 0.101685196 0.327576982 0.045986476 0.326733325 0.254746898 0.109810511 0.396253728 0.269741429 0.046355912 0.237701907 0.148340353 0.307780509 0.173680001 0.270770193 0.175303725 0.081285464 0.232852025 0.131560817 0.173594696 0.066168872 0.220921853 0.090469582 0.452707534 0.215533314 0.271491876
# Graph Descriptor
# 229
# 5
# 0 0 0 0 5 
# 14
# 0 53 0
# 0 57 0
# 0 76 0
# 0 0 1
# 1 76 1
# 1 0 2
# 1 0 4
# 2 76 2
# 2 84 2
# 2 0 3
# 3 53 3
# 3 76 3
# 3 84 3
# 4 53 4