Viewer

74_3_2314219 Dupes Run TOTOPOL

Structure Data

Name

74_3_2314219

Type Code

AEL

Spacegroup

I m m a

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

20.297

UC volume (Å³)

1970.751

avg. TD₁₀

905

Lattice Parameters

7.971

18.746

13.190

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 40 59 84 115 150 186 230 282 336 390 452 520
VS T1	6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 11 21 37 59 85 114 150 189 232 279 331 390 455 519
VS T2	4.6_{2}.6.6_{3}.6_{2}.6_{3}
CS T3	1 4 11 22 38 58 85 115 148 188 234 280 333 390 450 519
VS T3	4.6_{2}.6.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
5.28	5.03	1.42

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_2314219_bgbmin.cif
# energy = 0.085706
#FD = 20.30 T-atoms/1000 Angstroms^3

_cell_length_a           7.9705
_cell_length_b           18.7464
_cell_length_c           13.1895
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18841 0.00000 0.13698
O O_11_1 0.25000 -0.01655 0.25000
O O_11_2 0.00000 0.03560 0.13514
O O_12_1 0.18683 -0.07742 0.07798
O O_12_2 0.33367 0.04956 0.08959
Si Si2 0.18208 0.11011 0.49468
O O_22_1 0.00000 0.12402 0.54591
O O_23_1 0.25588 0.18046 0.06472
Si Si3 0.19826 0.25000 0.12838
O O_33_1 0.00000 0.25000 0.12550
O O_33_2 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.085706

_iza_sc_FrameworkDensity = 20.296982

_iza_sc_avgTD10 = 903.800

loop_
_iza_sc_CoordinationSequence
1 4 11 21 37 59 85 114 150 189 232 279 331 390 455 519 
1 4 11 22 38 58 85 115 148 188 234 280 333 390 450 519 
1 4 12 24 40 59 84 115 150 186 230 282 336 390 452 520

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 26 7.970453085 18.746431147 13.189456982 0.188406700 0.000000040 0.136977472 0.182076160 0.110110276 0.494675556 0.198258174 0.128379203 -0.016548700 0.035596004 0.135139296 0.186830264 -0.077424358 0.077977429 0.333666779 0.049558838 0.089589440 0.124022256 0.545905213 0.255877004 0.180463584 0.064720080 0.125498240 0.085705787
# Graph Descriptor
# 74
# 3
# 0 0 12 
# 8
# 0 8 0
# 0 21 0
# 0 7 1
# 0 8 1
# 1 21 1
# 1 8 2
# 2 3 2
# 2 8 2