Viewer

62_3_6083735 Dupes Run TOTOPOL

Structure Data

Name

62_3_6083735

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

24.869

UC volume (Å³)

965.033

avg. TD₁₀

932

Lattice Parameters

12.267

11.437

6.879

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 38 60 88 119 154 196 239 289 345 402 469 539
VS T1	4.5.5.6.6.6
CS T2	1 4 11 21 39 61 86 119 155 195 238 291 343 406 469 538
VS T2	4.5.5.6.6.6
CS T3	1 4 10 22 39 60 85 118 155 195 241 288 343 406 471 536
VS T3	4.4.5.6.6.6

Topological Spheres data

D_i	D_f	D_sf
3.27	1.02	0.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_6083735_bgbmin.cif
# energy = 0.063975
#FD = 24.87 T-atoms/1000 Angstroms^3

_cell_length_a           12.2673
_cell_length_b           11.4365
_cell_length_c           6.8786
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35752 0.12480 0.57750
O O_11_1 0.30113 0.25000 0.52496
O O_12_1 0.28235 0.01526 0.50500
O O_12_2 0.36437 0.11310 0.81216
O O_13_1 -0.02165 0.11994 0.02634
Si Si2 0.15449 0.00000 0.45146
O O_23_1 0.12232 0.11101 0.32555
O O_23_2 0.57685 -0.02054 0.85705
Si Si3 0.00000 0.12399 0.26117
O O_33_1 -0.04259 0.25000 0.33859

_iza_sc_Energy_eV_TO2 = 0.063975

_iza_sc_FrameworkDensity = 24.869446

_iza_sc_avgTD10 = 930.667

loop_
_iza_sc_CoordinationSequence
1 4 11 22 38 60 88 119 154 196 239 289 345 402 469 539 
1 4 11 21 39 61 86 119 155 195 238 291 343 406 469 538 
1 4 10 22 39 60 85 118 155 195 241 288 343 406 471 536

loop_
_iza_sc_VertexSymbols
4.5.5.6.6.6
4.5.5.6.6.6
4.4.5.6.6.6

#MMJT_TO_anneal_parms 31 12.267347646 11.436495671 6.878622828 0.357523183 0.124802507 0.577499903 0.154491639 0.000000895 0.451457175 0.000000591 0.123988596 0.261168302 0.301127922 0.524962100 0.282353611 0.015258833 0.505001777 0.364374824 0.113100623 0.812162930 -0.021645256 0.119938823 0.026342714 0.122317028 0.111012953 0.325552209 0.576849700 -0.020538221 0.857054921 -0.042593679 0.338588219 0.063974972
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 19 0
# 0 0 1
# 0 3 1
# 0 15 2
# 1 0 2
# 1 10 2
# 2 19 2