Viewer

166_4_1299640 Dupes Run TOTOPOL

Structure Data

Name

166_4_1299640

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

18.773

UC volume (Å³)

5752.843

avg. TD₁₀

829

Lattice Parameters

15.592

27.325

90.000

120.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
6.81	4.52	2.26

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_1299640_bgbmin.cif
# energy = 0.092308
#FD = 18.77 T-atoms/1000 Angstroms^3

_cell_length_a           15.5917
_cell_length_b           15.5917
_cell_length_c           27.3253
_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 0.18209 0.18287 0.16666
O O_11_1 0.10758 0.21515 0.14385
O O_11_2 0.12698 0.06349 0.17218
O O_12_1 0.26852 0.21336 0.13005
O O_12_2 0.22365 0.23576 0.22049
Si Si2 0.32760 0.31061 0.10035
O O_23_1 0.28869 0.27648 0.04485
O O_24_1 0.30113 0.39281 0.12054
Si Si3 0.21472 0.21472 0.00000
O O_33_1 0.20562 0.10281 -0.00465
Si Si4 0.33333 0.46962 0.16667
O O_44_1 0.24143 0.48285 0.18349

_iza_sc_Energy_eV_TO2 = 0.092308

_iza_sc_FrameworkDensity = 18.773230

_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 12 23 36 53 78 108 142 178 218 259 308 369 432 486 
1 4 10 19 36 59 84 106 134 176 224 265 308 365 430 486

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

#MMJT_TO_anneal_parms 30 15.591744693 27.325284963 0.182091136 0.182873129 0.166661298 0.327595694 0.310606423 0.100354921 0.214718041 0.469623478 0.215152503 0.143847963 0.063488310 0.172184308 0.268523623 0.213364738 0.130054971 0.223648051 0.235755912 0.220494938 0.288688447 0.276480639 0.044853911 0.301130874 0.392811106 0.120544426 0.102812103 -0.004653593 0.482854693 0.183494675 0.092307508
# Graph Descriptor
# 166
# 4
# 0 0 4 5 
# 8
# 0 35 0
# 0 37 0
# 0 0 1
# 0 20 1
# 1 0 2
# 1 0 3
# 2 25 2
# 3 28 3