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166_5_67059266 Dupes Run TOTOPOL

Structure Data

Name

166_5_67059266

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

21.186

UC volume (Å³)

8496.058

avg. TD₁₀

913

Lattice Parameters

19.464

25.895

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 77 107 141 185 238 296 359 426 496 573
VS T1	4.4.4.6.6.10
CS T2	1 4 10 18 31 52 79 111 149 195 246 300 362 434 503 566
VS T2	4.6.4.10_{4}.6.6
CS T3	1 4 9 18 34 56 84 116 155 205 259 316 378 446 518 590
VS T3	4.4.4.10_{11}.8.8
CS T4	1 4 10 21 38 60 86 121 167 216 263 311 364 423 495 588
VS T4	4.6.4.10_{18}.6.6
CS T5	1 4 9 18 32 50 76 111 149 189 238 304 375 435 496 569
VS T5	4.4.4.6.6.10_{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_5_67059266_bgbmin.cif
# energy = 0.999996
#FD = 21.19 T-atoms/1000 Angstroms^3

_cell_length_a           19.4640
_cell_length_b           19.4640
_cell_length_c           25.8954
_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 0.33529 0.50109 0.10208
O O_11_1 0.33333 0.50632 0.16667
O O_11_2 0.40903 0.59097 0.08645
O O_11_3 0.24585 0.49171 0.08283
O O_12_1 0.36618 0.42856 0.07673
Si Si2 0.32269 0.31262 0.06772
O O_23_1 0.23611 0.25900 0.04317
O O_23_2 0.29855 0.37690 -0.02268
O O_24_1 0.37965 0.28968 0.22034
Si Si3 0.23061 0.32588 0.02446
O O_33_1 0.14375 0.28750 0.00607
O O_35_1 0.23103 0.33929 0.08496
Si Si4 0.42254 0.28576 0.16641
O O_44_1 0.33333 0.23193 0.16667
O O_44_2 0.46938 0.23469 0.17398
O O_45_1 0.46853 0.38168 0.15974
Si Si5 0.23852 0.33627 0.14883
O O_55_1 0.33333 0.37914 0.16667
O O_55_2 0.18807 0.37615 0.17227

_iza_sc_Energy_eV_TO2 = 0.999996

_iza_sc_FrameworkDensity = 21.186374

_iza_sc_avgTD10 = 912.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 60 86 121 167 216 263 311 364 423 495 588 
1 4 10 18 31 52 79 111 149 195 246 300 362 434 503 566 
1 4 9 18 32 50 76 111 149 189 238 304 375 435 496 569 
1 4 9 17 30 50 77 107 141 185 238 296 359 426 496 573 
1 4 9 18 34 56 84 116 155 205 259 316 378 446 518 590

loop_
_iza_sc_VertexSymbols
4.6.4.10_{18}.6.6
4.6.4.10_{4}.6.6
4.4.4.6.6.10_{2}
4.4.4.6.6.10
4.4.4.10_{11}.8.8

#MMJT_TO_anneal_parms 48 19.463973179 25.895376899 0.335289415 0.501090485 0.102077730 0.322694207 0.312622122 0.067715833 0.230608329 0.325882331 0.024455250 0.422537383 0.285764397 0.166414697 0.238522263 0.336272775 0.148828462 0.506318481 0.590968837 0.086454662 0.491707886 0.082833579 0.366184159 0.428557444 0.076726598 0.236111492 0.259004063 0.043166097 0.298546150 0.376896564 -0.022679962 0.379654334 0.289682596 0.220336385 0.287499997 0.006065110 0.231031992 0.339285903 0.084960921 0.231925355 0.234688637 0.173980672 0.468530960 0.381683400 0.159740036 0.379143784 0.376146707 0.172268278 0.999995521
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 20 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 0 2
# 1 7 2
# 1 20 3
# 2 35 2
# 2 0 4
# 3 20 3
# 3 37 3
# 3 20 4
# 4 20 4
# 4 35 4