Viewer

139_5_2855135 Dupes Run TOTOPOL

Structure Data

Name

139_5_2855135

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

19.946

UC volume (Å³)

8021.799

avg. TD₁₀

787

Lattice Parameters

17.467

26.294

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 53 74 100 130 166 205 243 285 333 387 449
VS T1	4.6.4.8_{6}.6.8
CS T2	1 4 10 20 32 49 76 104 128 160 200 240 289 344 394 452
VS T2	4.4.6.8_{3}.8_{2}.8_{2}
CS T3	1 4 9 18 32 49 71 101 136 169 199 235 282 338 399 458
VS T3	4.4.4.6.6.6_{2}
CS T4	1 4 9 17 29 46 69 97 129 167 209 249 291 337 385 446
VS T4	4.6.4.8.4.8_{3}
CS T5	1 4 9 19 35 52 70 95 129 166 202 243 292 345 401 458
VS T5	4.4.4.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
9.51	2.95	2.27

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_2855135_bgbmin.cif
# energy = 0.191750
#FD = 19.95 T-atoms/1000 Angstroms^3

_cell_length_a           17.4667
_cell_length_b           17.4667
_cell_length_c           26.2936
_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 0.15337 0.41046 0.05662
O O_11_1 0.11752 0.39535 0.00000
O O_11_2 0.12898 0.50000 0.07509
O O_12_1 0.24669 0.40848 0.05025
O O_13_1 0.13221 0.33233 0.09636
Si Si2 0.29124 0.41966 0.10267
O O_22_1 0.33825 0.50000 0.10150
O O_22_2 0.34713 0.34713 0.11485
O O_24_1 0.22280 0.42667 0.14270
Si Si3 0.08432 0.30612 0.14956
O O_33_1 0.00000 0.28956 0.12998
O O_34_1 0.08598 0.38110 0.18222
O O_35_1 0.10767 0.23261 0.18794
Si Si4 0.16882 0.41952 0.19086
O O_44_1 0.15373 0.50000 0.21831
O O_45_1 0.22011 0.36805 0.22308
Si Si5 0.28868 0.40833 0.25000
O O_55_1 0.29639 0.50000 0.23864
O O_55_2 0.36766 0.36766 0.23464

_iza_sc_Energy_eV_TO2 = 0.191750

_iza_sc_FrameworkDensity = 19.945629

_iza_sc_avgTD10 = 786.400

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 70 95 129 166 202 243 292 345 401 458 
1 4 9 17 29 46 69 97 129 167 209 249 291 337 385 446 
1 4 10 20 32 49 76 104 128 160 200 240 289 344 394 452 
1 4 9 18 32 49 71 101 136 169 199 235 282 338 399 458 
1 4 10 21 36 53 74 100 130 166 205 243 285 333 387 449

loop_
_iza_sc_VertexSymbols
4.4.4.8.6_{2}.8
4.6.4.8.4.8_{3}
4.4.6.8_{3}.8_{2}.8_{2}
4.4.4.6.6.6_{2}
4.6.4.8_{6}.6.8

#MMJT_TO_anneal_parms 51 17.466703296 26.293618944 0.153372335 0.410460449 0.056621539 0.291242269 0.419661947 0.102666170 0.084319715 0.306123965 0.149564650 0.168822008 0.419516512 0.190862202 0.288679420 0.408328093 0.249999735 0.117519310 0.395349743 0.128978847 0.075090123 0.246686594 0.408475097 0.050247235 0.132214675 0.332325277 0.096364833 0.338249971 0.101502775 0.347127478 0.114851756 0.222801825 0.426672975 0.142697017 0.289556314 0.129984827 0.085983443 0.381096614 0.182215180 0.107666176 0.232613879 0.187938694 0.153727407 0.218313042 0.220108168 0.368050229 0.223078985 0.296389794 0.238643821 0.367655060 0.234635980 0.191749559
# Graph Descriptor
# 139
# 5
# 0 0 0 0 0 
# 14
# 0 27 0
# 0 39 0
# 0 0 1
# 0 0 2
# 1 39 1
# 1 44 1
# 1 0 3
# 2 40 2
# 2 0 3
# 2 22 4
# 3 39 3
# 3 0 4
# 4 39 4
# 4 44 4