Viewer

119_5_42053617 Dupes Run TOTOPOL

Structure Data

Name

119_5_42053617

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

29.812

UC volume (Å³)

2683.538

avg. TD₁₀

1150

Lattice Parameters

12.649

16.773

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 27 50 82 122 176 252 342 420 474 544 660 774
VS T1	4.4.4.4.6_{2}.6_{2}
CS T2	1 4 9 21 45 75 109 149 197 257 328 411 496 582 676 790
VS T2	4.4.4.8_{2}.8.10_{7}
CS T3	1 4 11 24 40 66 107 154 204 259 321 404 499 593 688 784
VS T3	4.8.6.8_{2}.7_{2}.10_{6}
CS T4	1 4 10 22 44 75 108 144 194 265 346 415 480 574 691 800
VS T4	4.6.4.6.8_{2}.10
CS T5	1 4 9 17 30 51 81 126 189 252 307 374 466 557 639 744
VS T5	4.7.4.7.4.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_42053617_bgbmin.cif
# energy = 0.999996
#FD = 29.81 T-atoms/1000 Angstroms^3

_cell_length_a           12.6487
_cell_length_b           12.6487
_cell_length_c           16.7732
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10890 0.10888 0.09825
O O_11_1 0.11668 0.00000 0.16118
O O_11_2 0.00000 0.09731 0.05537
O O_12_1 0.20322 0.09464 0.05070
O O_12_2 0.24210 0.12504 -0.09213
Si Si2 0.29452 0.10267 0.00000
O O_22_1 0.36196 0.00000 -0.00829
O O_23_1 0.37039 0.16901 0.05571
Si Si3 0.37454 0.18075 0.15526
O O_33_1 0.50000 0.13439 0.18664
O O_34_1 0.40299 0.30150 0.15171
O O_35_1 0.24339 0.15929 0.19952
Si Si4 0.35772 0.38438 0.09533
O O_44_1 0.40310 0.50000 0.10750
O O_44_2 0.35151 0.35151 0.00000
O O_45_1 0.26241 0.37891 0.14939
Si Si5 0.27692 0.36978 0.24987
O O_55_1 0.30233 0.50000 0.27778
O O_55_2 0.15118 0.34882 0.25000

_iza_sc_Energy_eV_TO2 = 0.999996

_iza_sc_FrameworkDensity = 29.811530

_iza_sc_avgTD10 = 1148.800

loop_
_iza_sc_CoordinationSequence
1 4 8 14 27 50 82 122 176 252 342 420 474 544 660 774 
1 4 9 17 30 51 81 126 189 252 307 374 466 557 639 744 
1 4 11 24 40 66 107 154 204 259 321 404 499 593 688 784 
1 4 10 22 44 75 108 144 194 265 346 415 480 574 691 800 
1 4 9 21 45 75 109 149 197 257 328 411 496 582 676 790

loop_
_iza_sc_VertexSymbols
4.4.4.4.6_{2}.6_{2}
4.7.4.7.4.8
4.8.6.8_{2}.7_{2}.10_{6}
4.6.4.6.8_{2}.10
4.4.4.8_{2}.8.10_{7}

#MMJT_TO_anneal_parms 49 12.648672347 16.773196395 0.108897619 0.108882824 0.098248214 0.294519345 0.102670217 0.000002078 0.374542479 0.180751192 0.155260147 0.357717015 0.384384141 0.095326848 0.276917326 0.369784498 0.249865413 0.116678516 0.161179361 0.097312581 0.055370806 0.203218591 0.094639593 0.050703189 0.242096329 0.125035245 -0.092130553 0.361960589 -0.008292414 0.370386999 0.169006519 0.055712425 0.134385158 0.186635170 0.402985678 0.301497701 0.151709396 0.243389645 0.159286154 0.199524476 0.403096326 0.107499393 0.351508006 0.262414482 0.378911591 0.149390429 0.302332554 0.277776968 0.348818467 0.999996156
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 14
# 0 13 0
# 0 15 0
# 0 0 1
# 0 17 1
# 1 13 1
# 1 0 2
# 2 16 2
# 2 0 3
# 2 26 4
# 3 14 3
# 3 17 3
# 3 0 4
# 4 14 4
# 4 26 4