Viewer

74_3_1497857 Dupes Run TOTOPOL

Structure Data

Name

74_3_1497857

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

19.193

UC volume (Å³)

2500.950

avg. TD₁₀

814

Lattice Parameters

8.114

23.101

13.343

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 34 52 76 104 134 169 207 251 299 350 405 464
VS T1	4.6.6.6_{3}.6_{2}.6_{3}
CS T2	1 4 10 20 34 52 75 103 135 170 208 251 298 349 404 463
VS T2	4.6_{2}.4.6_{2}.6.8_{2}
CS T3	1 4 11 21 35 53 75 103 134 169 207 251 299 351 406 464
VS T3	4.6_{2}.6.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
6.92	6.43	1.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_74_3_1497857_bgbmin.cif
# energy = 0.034139
#FD = 19.19 T-atoms/1000 Angstroms^3

_cell_length_a           8.1137
_cell_length_b           23.1011
_cell_length_c           13.3430
_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 0.19717 0.18288 0.35836
O O_11_1 0.25000 0.15455 0.25000
O O_11_2 0.25565 0.25000 0.36155
O O_11_3 0.00000 0.18073 0.36770
O O_12_1 0.22650 0.14951 1.04428
Si Si2 0.18137 0.08593 0.99984
O O_22_1 0.00000 0.08682 0.94799
O O_23_1 0.31911 -0.06007 0.07657
O O_23_2 0.18051 0.04333 1.09461
Si Si3 0.18408 0.00000 0.35879
O O_33_1 0.25000 -0.01776 0.25000
O O_33_2 0.00000 0.02851 0.35301

_iza_sc_Energy_eV_TO2 = 0.034139

_iza_sc_FrameworkDensity = 19.192789

_iza_sc_avgTD10 = 812.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 75 103 135 170 208 251 298 349 404 463 
1 4 11 21 34 52 76 104 134 169 207 251 299 350 405 464 
1 4 11 21 35 53 75 103 134 169 207 251 299 351 406 464

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.6.8_{2}
4.6.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 31 8.113677075 23.101101794 13.342976646 0.197174952 0.182875651 0.358360249 0.181365352 0.085928822 0.999835978 0.184076019 0.000000096 0.358793795 0.154546135 0.255646975 0.361546714 0.180732274 0.367702895 0.226500819 0.149509670 1.044283219 0.086819355 0.947985210 0.319109236 -0.060069780 0.076571249 0.180505579 0.043330225 1.094608049 -0.017762803 0.028513100 0.353007467 0.034138919
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 9
# 0 8 0
# 0 18 0
# 0 21 0
# 0 9 1
# 1 21 1
# 1 6 2
# 1 9 2
# 2 8 2
# 2 21 2