Viewer

166_4_968659 Dupes Run TOTOPOL

Structure Data

Name

166_4_968659

Type Code

RHO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

18.698

UC volume (Å³)

7701.578

avg. TD₁₀

642

Lattice Parameters

19.809

22.664

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362
VS T1	4.4.4.6.8.8

Topological Spheres data

D_i	D_f	D_sf
7.86	2.38	2.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_968659_bgbmin.cif
# energy = 0.210799
#FD = 18.70 T-atoms/1000 Angstroms^3

_cell_length_a           19.8088
_cell_length_b           19.8088
_cell_length_c           22.6638
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33816 0.51101 0.00000
O O_11_1 0.41713 0.58287 0.02801
O O_11_2 0.26049 0.52098 0.01043
O O_12_1 0.50062 0.34994 0.07169
O O_13_1 0.42766 0.32619 -0.01789
Si Si2 0.46006 0.38320 0.12034
O O_22_1 0.52316 0.47684 0.13219
O O_24_1 0.37059 0.36611 0.10437
O O_24_2 0.23198 0.23279 0.15159
Si Si3 0.34969 0.24662 0.00000
O O_33_1 0.37025 0.18512 -0.02206
O O_34_1 0.32396 0.22992 0.06835
O O_34_2 0.23403 0.28235 0.04533
Si Si4 0.28968 0.27885 0.09527

_iza_sc_Energy_eV_TO2 = 0.210799

_iza_sc_FrameworkDensity = 18.697530

_iza_sc_avgTD10 = 641.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.4.4.6.8.8
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 40 19.808779364 22.663771404 0.338158811 0.511010993 0.000000483 0.460062117 0.383201184 0.120338873 0.349685951 0.246624103 0.000000522 0.289678283 0.278849690 0.095268546 0.582869853 0.028011505 0.520977220 0.010425446 0.500619927 0.349940003 0.071694305 0.427664786 0.326188828 -0.017885435 0.476843532 0.132194372 0.370586205 0.366107948 0.104370029 0.231983526 0.232792637 0.151586840 0.185124102 -0.022056772 0.323960928 0.229919332 0.068351318 0.234032483 0.282350890 0.045331548 0.210799488
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 10
# 0 34 0
# 0 35 0
# 0 7 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 20 3
# 2 37 2
# 2 0 3
# 2 7 3