Viewer

62_3_5258841 Dupes Run TOTOPOL

Structure Data

Name

62_3_5258841

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

23.752

UC volume (Å³)

1010.422

avg. TD₁₀

993

Lattice Parameters

14.363

8.471

8.305

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 42 65 92 126 164 206 256 309 368 431 498 572
VS T1	6.6_{2}.6.6_{2}.6_{2}.6_{2}
CS T2	1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573
VS T2	4.6_{2}.6.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
2.90	1.55	0.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_5258841_bgbmin.cif
# energy = 0.010938
#FD = 23.75 T-atoms/1000 Angstroms^3

_cell_length_a           14.3628
_cell_length_b           8.4711
_cell_length_c           8.3047
_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 0.04771 0.06572 0.16283
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.07503 0.25000 0.14078
O O_12_1 0.35912 0.03625 0.70058
O O_13_1 0.02577 -0.04626 0.68936
Si Si2 0.29646 0.06741 0.85937
O O_22_1 0.30628 0.25000 0.91509
O O_23_1 0.18855 0.02790 0.81853
O O_23_2 0.16734 0.04617 0.50236
Si Si3 0.11604 0.06874 0.67450
O O_33_1 0.08184 0.25000 0.69192

_iza_sc_Energy_eV_TO2 = 0.010938

_iza_sc_FrameworkDensity = 23.752390

_iza_sc_avgTD10 = 992.333

loop_
_iza_sc_CoordinationSequence
1 4 12 25 42 65 92 126 164 206 256 309 368 431 498 572 
1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573 
1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6.6.6_{2}
4.6_{2}.6.6.6.6_{2}

#MMJT_TO_anneal_parms 30 14.362838406 8.471093336 8.304704523 0.047711833 0.065720777 0.162832502 0.296461549 0.067405561 0.859372263 0.116037124 0.068736148 0.674497198 0.075033485 0.140781418 0.359120944 0.036246296 0.700583511 0.025770197 -0.046257071 0.689355192 0.306275886 0.915087261 0.188550147 0.027899516 0.818533943 0.167339229 0.046171338 0.502362266 0.081839534 0.691922459 0.010937629
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 9 0
# 0 19 0
# 0 4 1
# 0 10 2
# 1 19 1
# 1 0 2
# 1 3 2
# 2 19 2