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139_5_7231485 Dupes Run TOTOPOL

Structure Data

Name

139_5_7231485

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

20.192

UC volume (Å³)

5546.752

avg. TD₁₀

977

Lattice Parameters

19.737

14.239

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 42 66 90 126 171 220 273 328 388 470 554 625
VS T1	4.5.6.8_{3}.6.8_{3}
CS T2	1 4 11 24 41 62 93 133 171 216 266 327 405 472 540 632
VS T2	4.5.6.8.8.8
CS T3	1 4 8 14 27 52 87 120 151 193 246 307 373 436 510 601
VS T3	4.4.4.6.4.6
CS T4	1 4 7 12 26 53 88 122 155 202 262 322 374 431 514 628
VS T4	3.4.4.9.4.9
CS T5	1 4 8 16 34 60 86 120 160 207 266 315 381 451 531 617
VS T5	3.5.4.8_{2}.4.9

Topological Spheres data

D_i	D_f	D_sf
7.79	1.08	1.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_7231485_bgbmin.cif
# energy = 0.191357
#FD = 20.19 T-atoms/1000 Angstroms^3

_cell_length_a           19.7370
_cell_length_b           19.7370
_cell_length_c           14.2389
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25170 0.36369 0.25000
O O_11_1 0.18962 0.31038 0.25000
O O_11_2 0.32207 0.32207 0.27817
O O_12_1 0.25557 0.38609 0.14812
O O_14_1 0.23274 0.42902 0.32344
Si Si2 0.19781 0.42832 0.10139
O O_22_1 0.22815 0.43711 0.00000
O O_22_2 0.19112 0.50000 0.15355
O O_23_1 0.12188 0.39357 0.09106
Si Si3 0.07764 0.41788 0.00000
O O_33_1 0.00000 0.38900 0.00000
O O_33_2 0.07452 0.50000 0.00000
Si Si4 0.00000 0.24759 0.12102
O O_44_1 0.00000 0.25634 0.00000
O O_45_1 0.00000 0.17310 0.14099
Si Si5 0.00000 0.10068 0.11222
O O_55_1 0.06611 0.06611 0.15531
O O_55_2 0.00000 0.09632 0.00000

_iza_sc_Energy_eV_TO2 = 0.191357

_iza_sc_FrameworkDensity = 20.192069

_iza_sc_avgTD10 = 975.714

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 93 133 171 216 266 327 405 472 540 632 
1 4 8 16 34 60 86 120 160 207 266 315 381 451 531 617 
1 4 7 12 26 53 88 122 155 202 262 322 374 431 514 628 
1 4 11 23 42 66 90 126 171 220 273 328 388 470 554 625 
1 4 8 14 27 52 87 120 151 193 246 307 373 436 510 601

loop_
_iza_sc_VertexSymbols
4.5.6.8.8.8
3.5.4.8_{2}.4.9
3.4.4.9.4.9
4.5.6.8_{3}.6.8_{3}
4.4.4.6.4.6

#MMJT_TO_anneal_parms 38 19.736983894 14.238873204 0.251699014 0.363689377 0.249999891 0.197810277 0.428324003 0.101388015 0.077638655 0.417882193 0.247593926 0.121024859 0.100677102 0.112219082 0.310377861 0.322065679 0.278170067 0.255574674 0.386086116 0.148124596 0.232743760 0.429015069 0.323444221 0.228149891 0.437106808 0.191122782 0.153553470 0.121879686 0.393574092 0.091062092 0.388996076 0.074524677 0.256336063 0.173101878 0.140985409 0.066113108 0.155314716 0.096322608 0.191357474
# Graph Descriptor
# 139
# 5
# 0 0 12 15 15 
# 13
# 0 22 0
# 0 44 0
# 0 0 1
# 0 22 3
# 1 27 1
# 1 39 1
# 1 0 2
# 2 8 2
# 2 13 2
# 3 8 3
# 3 0 4
# 4 4 4
# 4 8 4