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166_4_599370 Dupes Run TOTOPOL

Structure Data

Name

166_4_599370

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

25.165

UC volume (Å³)

5722.320

avg. TD₁₀

916

Lattice Parameters

16.299

24.872

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529
VS T1	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
CS T2	1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525
VS T2	4.6.4.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_599370_bgbmin.cif
# energy = 0.170580
#FD = 25.16 T-atoms/1000 Angstroms^3

_cell_length_a           16.2992
_cell_length_b           16.2992
_cell_length_c           24.8719
_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 0.18261 0.18463 0.06276
O O_11_1 0.21133 0.21133 0.00000
O O_11_2 0.06825 0.13649 0.06773
O O_11_3 0.21365 0.10682 0.08224
O O_12_1 0.23157 0.28538 0.09842
Si Si2 0.33104 0.38665 0.11104
O O_22_1 0.33333 0.44413 0.16667
O O_23_1 0.40319 0.35245 0.13109
O O_24_1 0.36217 0.45316 0.05537
Si Si3 0.48206 0.33929 0.10754
O O_33_1 0.58497 0.41503 0.13209
O O_33_2 0.45986 0.22993 0.11183
O O_34_1 0.46988 0.36800 0.05023
Si Si4 0.49464 0.33700 0.00000
O O_44_1 0.60929 0.39071 -0.00422
O O_44_2 0.44940 0.22470 0.00196

_iza_sc_Energy_eV_TO2 = 0.170580

_iza_sc_FrameworkDensity = 25.164534

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 40 16.299220746 24.871918113 0.182606820 0.184632676 0.062764191 0.331039197 0.386647218 0.111037784 0.482057053 0.339292448 0.107537429 0.494638587 0.336999232 0.000000002 0.211332323 0.136492261 0.067733370 0.106824002 0.082239325 0.231568869 0.285381240 0.098419289 0.444126670 0.403186318 0.352453182 0.131092389 0.362174151 0.453159830 0.055366315 0.415031509 0.132088580 0.229931675 0.111828485 0.469879497 0.367998613 0.050229231 0.390706033 -0.004218591 0.224702182 0.001959734 0.170580363
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 20 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 37 2
# 2 0 3
# 3 34 3
# 3 37 3