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166_4_1299108 Dupes Run TOTOPOL

Structure Data

Name

166_4_1299108

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

18.825

UC volume (Å³)

5737.011

avg. TD₁₀

829

Lattice Parameters

15.934

26.091

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 23 36 53 78 108 142 178 218 259 308 369 432 486
VS T1	6.10_{4}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 10 18 32 52 76 100 130 170 217 262 311 369 429 482
VS T2	4_{2}.6.6_{2}.6_{3}.6_{3}.6_{3}
CS T3	1 4 10 19 36 59 84 106 134 176 224 265 308 365 430 486
VS T3	4_{2}.6.6_{2}.6_{2}.6_{3}.6_{3}
CS T4	1 4 10 20 35 52 73 105 141 173 208 260 322 367 411 487
VS T4	4.6.4.6.4.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.60	4.09	2.17

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_1299108_bgbmin.cif
# energy = 0.003690
#FD = 18.83 T-atoms/1000 Angstroms^3

_cell_length_a           15.9343
_cell_length_b           15.9343
_cell_length_c           26.0909
_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 0.47949 0.33288 0.03579
O O_11_1 0.59418 0.40582 0.04524
O O_11_2 0.45060 0.22530 0.05556
O O_12_1 0.41804 0.37147 0.06728
O O_12_2 0.45622 0.32892 -0.02485
Si Si2 0.31762 0.37339 0.06475
O O_23_1 0.23080 0.26862 0.04666
O O_24_1 0.29264 0.39753 0.12096
Si Si3 0.19123 0.19123 0.00000
O O_33_1 0.17654 0.08827 0.01999
Si Si4 0.33333 0.47696 0.16667
O O_44_1 0.24601 0.49202 0.18804

_iza_sc_Energy_eV_TO2 = 0.003690

_iza_sc_FrameworkDensity = 18.825133

_iza_sc_avgTD10 = 828.333

loop_
_iza_sc_CoordinationSequence
1 4 10 18 32 52 76 100 130 170 217 262 311 369 429 482 
1 4 10 20 35 52 73 105 141 173 208 260 322 367 411 487 
1 4 10 19 36 59 84 106 134 176 224 265 308 365 430 486 
1 4 12 23 36 53 78 108 142 178 218 259 308 369 432 486

loop_
_iza_sc_VertexSymbols
4_{2}.6.6_{2}.6_{3}.6_{3}.6_{3}
4.6.4.6.4.6_{2}
4_{2}.6.6_{2}.6_{2}.6_{3}.6_{3}
6.10_{4}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 30 15.934293943 26.090922004 0.479486058 0.332875980 0.035788590 0.317620419 0.373391749 0.064752411 0.191228755 0.476964027 0.405815889 0.045238080 0.225298704 0.055563091 0.418035758 0.371468349 0.067283223 0.456222429 0.328917598 -0.024846893 0.230801767 0.268615106 0.046664236 0.292640630 0.397528297 0.120958674 0.088270006 0.019985884 0.492024932 0.188036722 0.003690390
# Graph Descriptor
# 166
# 4
# 0 0 4 5 
# 8
# 0 34 0
# 0 37 0
# 0 0 1
# 0 7 1
# 1 0 2
# 1 0 3
# 2 25 2
# 3 28 3