Viewer

139_5_8052334 Dupes Run TOTOPOL

Structure Data

Name

139_5_8052334

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

21.921

UC volume (Å³)

4379.378

avg. TD₁₀

984

Lattice Parameters

15.079

19.261

90.000

Topological Data

CS and VS

CS T1	1 4 12 27 43 60 96 140 180 221 279 346 411 483 552 647
VS T1	6.8_{2}.6.8_{2}.6.8_{2}
CS T2	1 4 9 20 42 75 107 135 179 237 291 346 414 499 588 662
VS T2	4.6_{2}.4.7.4.7
CS T3	1 4 6 14 23 34 64 104 139 172 208 280 344 427 473 549
VS T3	3.6_{2}.3.8.3.8
CS T4	1 4 10 18 33 58 90 117 150 208 257 311 385 458 532 607
VS T4	4.6.4.6.6.8_{3}
CS T5	1 4 10 22 40 63 89 123 169 219 271 323 392 473 556 637
VS T5	4.7.4.8.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
6.30	1.11	1.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_8052334_bgbmin.cif
# energy = 0.119761
#FD = 21.92 T-atoms/1000 Angstroms^3

_cell_length_a           15.0788
_cell_length_b           15.0788
_cell_length_c           19.2610
_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 0.19440 0.40284 0.07303
O O_11_1 0.23252 0.36474 0.00000
O O_11_2 0.23628 0.50000 0.08782
O O_12_1 0.08907 0.41107 0.06739
O O_14_1 0.21672 0.33822 0.13610
Si Si2 0.00000 0.35200 0.06914
O O_22_1 0.00000 0.28612 0.00000
O O_23_1 0.00000 0.31372 0.14805
Si Si3 0.00000 0.40426 0.20176
O O_33_1 0.00000 0.50000 0.16242
O O_33_2 0.08930 0.41070 0.25000
Si Si4 0.24120 0.24120 0.16549
O O_44_1 0.25000 0.25000 0.25000
O O_45_1 0.16655 0.16655 0.13693
Si Si5 0.10508 0.10508 0.08148
O O_55_1 0.00000 0.12437 0.09537
O O_55_2 0.12835 0.12835 0.00000

_iza_sc_Energy_eV_TO2 = 0.119761

_iza_sc_FrameworkDensity = 21.920997

_iza_sc_avgTD10 = 983.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 63 89 123 169 219 271 323 392 473 556 637 
1 4 10 18 33 58 90 117 150 208 257 311 385 458 532 607 
1 4 6 14 23 34 64 104 139 172 208 280 344 427 473 549 
1 4 12 27 43 60 96 140 180 221 279 346 411 483 552 647 
1 4 9 20 42 75 107 135 179 237 291 346 414 499 588 662

loop_
_iza_sc_VertexSymbols
4.7.4.8.6_{2}.6_{2}
4.6.4.6.6.8_{3}
3.6_{2}.3.8.3.8
6.8_{2}.6.8_{2}.6.8_{2}
4.6_{2}.4.7.4.7

#MMJT_TO_anneal_parms 33 15.078771621 19.261007472 0.194397676 0.402839799 0.073029808 0.352000769 0.069143389 0.404264543 0.201762745 0.241201138 0.165485679 0.105075355 0.081479437 0.232515159 0.364743686 0.236284323 0.087823207 0.089073412 0.411067470 0.067388617 0.216724172 0.338222841 0.136100538 0.286117859 0.313724822 0.148049926 0.162422041 0.410697791 0.166552956 0.136926781 0.124373139 0.095367125 0.128350100 0.119761321
# Graph Descriptor
# 139
# 5
# 0 15 15 16 16 
# 12
# 0 27 0
# 0 39 0
# 0 0 1
# 0 0 3
# 1 8 1
# 1 0 2
# 2 2 2
# 2 18 2
# 3 22 3
# 3 0 4
# 4 4 4
# 4 16 4