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166_5_85641383 Dupes Run TOTOPOL

Structure Data

Name

166_5_85641383

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

22.798

UC volume (Å³)

7105.979

avg. TD₁₀

923

Lattice Parameters

14.695

37.997

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 51 80 114 153 198 250 306 360 414 477 557
VS T1	4.6.4.6.4.8_{2}
CS T2	1 4 10 19 32 50 76 113 162 210 248 285 338 421 516 594
VS T2	4.4.6.6.6.8_{4}
CS T3	1 4 10 21 36 56 85 124 169 210 247 295 360 435 512 582
VS T3	4.4.6.6.8_{2}.12_{2}
CS T4	1 4 10 22 42 68 96 125 159 203 258 318 375 430 493 571
VS T4	4.4.6.8.6.8
CS T5	1 4 9 16 26 41 63 95 138 190 245 298 349 401 464 546
VS T5	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
8.28	1.09	1.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_85641383_bgbmin.cif
# energy = 0.124693
#FD = 22.80 T-atoms/1000 Angstroms^3

_cell_length_a           14.6951
_cell_length_b           14.6951
_cell_length_c           37.9969
_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 0.21081 0.20717 0.15347
O O_11_1 0.33333 0.29553 0.16667
O O_11_2 0.11780 0.23560 0.16475
O O_11_3 0.18198 0.09099 0.16836
O O_12_1 0.20324 0.19372 0.11044
Si Si2 0.23319 0.26574 0.07561
O O_22_1 0.16135 0.32271 0.07556
O O_23_1 0.35909 0.34922 0.08085
O O_25_1 0.21238 0.19752 0.03725
Si Si3 0.46344 0.33412 0.08049
O O_33_1 0.56568 0.43432 0.09873
O O_33_2 0.43977 0.21989 0.09624
O O_34_1 0.49171 0.33491 0.04099
Si Si4 0.48851 0.33489 0.00000
O O_44_1 0.54741 0.45259 -0.01554
O O_44_2 0.54167 0.27084 -0.01557
O O_45_1 0.37240 0.27690 -0.00969
Si Si5 0.25931 0.25931 0.00000

_iza_sc_Energy_eV_TO2 = 0.124693

_iza_sc_FrameworkDensity = 22.797882

_iza_sc_avgTD10 = 921.889

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 68 96 125 159 203 258 318 375 430 493 571 
1 4 10 21 36 56 85 124 169 210 247 295 360 435 512 582 
1 4 9 17 30 51 80 114 153 198 250 306 360 414 477 557 
1 4 9 16 26 41 63 95 138 190 245 298 349 401 464 546 
1 4 10 19 32 50 76 113 162 210 248 285 338 421 516 594

loop_
_iza_sc_VertexSymbols
4.4.6.8.6.8
4.4.6.6.8_{2}.12_{2}
4.6.4.6.4.8_{2}
4.6.4.6.4.6
4.4.6.6.6.8_{4}

#MMJT_TO_anneal_parms 45 14.695051072 37.996858475 0.210805025 0.207174571 0.153474993 0.233185819 0.265735630 0.075609663 0.463441558 0.334123722 0.080485030 0.488513349 0.334888637 0.000000324 0.259311277 0.295525226 0.235596212 0.164753707 0.090989875 0.168358006 0.203242236 0.193718197 0.110442922 0.322709781 0.075559389 0.359088464 0.349222352 0.080850759 0.212377649 0.197521978 0.037251680 0.434316643 0.098734862 0.219886209 0.096244267 0.491706854 0.334909923 0.040990433 0.452593650 -0.015543159 0.270835163 -0.015573675 0.372399086 0.276897154 -0.009688799 0.124693383
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 20 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 35 1
# 1 0 2
# 1 0 4
# 2 34 2
# 2 37 2
# 2 0 3
# 3 34 3
# 3 37 3
# 3 0 4