Viewer

69_4_4228047 Dupes Run TOTOPOL

Structure Data

Name

69_4_4228047

Type Code

n/a

Spacegroup

F m m m

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

24.984

UC volume (Å³)

5123.215

avg. TD₁₀

1087

Lattice Parameters

19.756

22.883

11.332

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 63 96 140 188 239 297 364 443 529 614 702
VS T1	4.8.4.8_{2}.8.8
CS T2	1 4 10 22 41 67 101 141 187 243 307 373 443 521 605 696
VS T2	4.8.4.8_{2}.8.10_{2}
CS T3	1 4 8 15 32 61 96 134 178 233 302 376 443 509 587 678
VS T3	4.4.4.8.4.8
CS T4	1 4 8 15 31 58 93 134 182 236 294 358 428 505 594 690
VS T4	4.4.4.8.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.45	1.11	0.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_69_4_4228047_bgbmin.cif
# energy = 0.290797
#FD = 24.98 T-atoms/1000 Angstroms^3

_cell_length_a           19.7564
_cell_length_b           22.8834
_cell_length_c           11.3322
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18784 0.19834 0.12968
O O_11_1 0.25000 0.25000 0.13764
O O_11_2 0.15043 0.20717 0.00000
O O_12_1 0.21374 0.12977 0.12419
O O_13_1 0.13367 0.19655 0.25134
Si Si2 0.24997 0.06402 0.12320
O O_22_1 0.28359 0.06032 0.00000
O O_22_2 0.20907 0.00000 0.13180
O O_24_1 0.17977 0.06617 0.30735
Si Si3 0.07480 0.17894 0.35724
O O_33_1 0.09810 0.18414 0.50000
O O_33_2 0.00000 0.20979 0.33873
O O_34_1 0.06384 0.11303 0.32568
Si Si4 0.10494 0.05863 0.35923
O O_44_1 0.10922 0.05675 0.50000
O O_44_2 0.07118 0.00000 0.30729

_iza_sc_Energy_eV_TO2 = 0.290797

_iza_sc_FrameworkDensity = 24.984114

_iza_sc_avgTD10 = 1086.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 67 101 141 187 243 307 373 443 521 605 696 
1 4 8 15 32 61 96 134 178 233 302 376 443 509 587 678 
1 4 10 22 40 63 96 140 188 239 297 364 443 529 614 702 
1 4 8 15 31 58 93 134 182 236 294 358 428 505 594 690

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.10_{2}
4.4.4.8.4.8
4.8.4.8_{2}.8.8
4.4.4.8.4.8_{2}

#MMJT_TO_anneal_parms 42 19.756430203 22.883447158 11.332248580 0.187842623 0.198337148 0.129684378 0.249965860 0.064023010 0.123198134 0.074800239 0.178938895 0.357237283 0.104943967 0.058629507 0.359227155 0.137644590 0.150430737 0.207169809 0.213738949 0.129771470 0.124191734 0.133668616 0.196548459 0.251344586 0.283594207 0.060316868 0.209067255 0.131797356 0.179768620 0.066168619 0.307346683 0.098103402 0.184140950 0.209785285 0.338729360 0.063842200 0.113033723 0.325684086 0.109224260 0.056751402 0.071184670 0.307291294 0.290797194
# Graph Descriptor
# 69
# 4
# 0 0 0 0 
# 12
# 0 6 0
# 0 19 0
# 0 0 1
# 0 0 2
# 1 19 1
# 1 21 1
# 1 9 3
# 2 20 2
# 2 24 2
# 2 0 3
# 3 20 3
# 3 21 3