Viewer

61_3_13271556 Dupes Run TOTOPOL

Structure Data

Name

61_3_13271556

Type Code

JBW

Spacegroup

P b c a

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

20.884

UC volume (Å³)

1149.203

avg. TD₁₀

891

Lattice Parameters

15.154

15.394

4.926

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 61 81 107 148 192 228 266 324 393 449 503
VS T1	4.6_{2}.4.6_{2}.6.8_{2}
CS T2	1 4 12 24 36 56 86 118 146 176 228 286 330 376 438 518
VS T2	6.6.6.6.6_{2}.6_{2}

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_61_3_13271556_bgbmin.cif
# energy = 0.002737
#FD = 20.88 T-atoms/1000 Angstroms^3

_cell_length_a           15.1537
_cell_length_b           15.3942
_cell_length_c           4.9263
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_Int_Tables_number 61

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24754 0.05967 0.22708
O O_11_1 0.21813 -0.01066 0.45526
O O_12_1 0.32597 0.11993 0.34670
O O_13_1 0.16397 0.12001 0.15050
Si Si2 0.39532 0.19470 0.25598
O O_22_1 0.38009 0.28081 0.43961
O O_23_1 0.49525 0.15976 0.29867
Si Si3 0.09524 0.19469 0.24273
O O_33_1 0.11064 0.21920 0.55899

_iza_sc_Energy_eV_TO2 = 0.002737

_iza_sc_FrameworkDensity = 20.884149

_iza_sc_avgTD10 = 890.333

loop_
_iza_sc_CoordinationSequence
1 4 12 24 36 56 86 118 146 176 228 286 330 376 438 518 
1 4 10 21 39 61 81 107 148 192 228 266 324 393 449 503 
1 4 10 21 39 61 81 107 148 192 228 266 324 393 449 503

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.6_{2}
4.6_{2}.4.6_{2}.6.8_{2}
4.6_{2}.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 30 15.153697506 15.394224188 4.926268030 0.247540328 0.059672829 0.227077603 0.395317926 0.194698206 0.255977043 0.095243825 0.194690438 0.242731794 0.218125863 -0.010662327 0.455258183 0.325973160 0.119932216 0.346698670 0.163967576 0.120008637 0.150495949 0.380090758 0.280807139 0.439614886 0.495252317 0.159764980 0.298665364 0.110640743 0.219200180 0.558990261 0.002737356
# Graph Descriptor
# 61
# 3
# 0 0 0 
# 6
# 0 1 0
# 0 0 1
# 0 0 2
# 1 23 1
# 1 21 2
# 2 23 2