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166_5_80681318 Dupes Run TOTOPOL

Structure Data

Name

166_5_80681318

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

22.251

UC volume (Å³)

7280.651

avg. TD₁₀

982

Lattice Parameters

22.792

16.183

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 29 51 84 121 165 216 274 341 412 487 571 668
VS T1	4.4.5.10.6.6
CS T2	1 4 10 20 36 61 92 139 178 222 276 346 422 492 580 667
VS T2	4.4.5.7.6.6
CS T3	1 4 9 19 36 58 81 114 168 229 281 335 406 492 582 669
VS T3	4.4.4.10.6.7
CS T4	1 4 9 15 21 33 59 102 152 201 248 302 377 470 567 650
VS T4	4.4.4.6.5.6
CS T5	1 4 10 22 40 67 98 134 180 231 289 348 421 501 577 667
VS T5	4.7.4.10.6.7

Topological Spheres data

D_i	D_f	D_sf
7.51	0.89	0.89

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_80681318_bgbmin.cif
# energy = 0.257140
#FD = 22.25 T-atoms/1000 Angstroms^3

_cell_length_a           22.7922
_cell_length_b           22.7922
_cell_length_c           16.1833
_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 0.46194 0.41128 0.07719
O O_11_1 0.42880 0.42880 0.00000
O O_11_2 0.54571 0.45429 0.06968
O O_12_1 0.42481 0.32783 0.09151
O O_13_1 0.44182 0.43824 0.15592
Si Si2 0.42052 0.27822 0.16666
O O_22_1 0.39422 0.19711 0.14503
O O_24_1 0.16893 0.14176 0.15945
O O_25_1 0.26901 0.23133 0.07589
Si Si3 0.26538 0.39070 0.11557
O O_33_1 0.33333 0.45053 0.16667
O O_33_2 0.20570 0.41140 0.08704
O O_35_1 0.29208 0.35418 0.04362
Si Si4 0.11787 0.11899 0.08665
O O_44_1 0.15120 0.15120 0.00000
O O_44_2 0.07596 0.15192 0.11467
O O_44_3 0.07606 0.03803 0.08190
Si Si5 0.28564 0.28564 0.00000

_iza_sc_Energy_eV_TO2 = 0.257140

_iza_sc_FrameworkDensity = 22.250778

_iza_sc_avgTD10 = 980.778

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 58 81 114 168 229 281 335 406 492 582 669 
1 4 10 18 29 51 84 121 165 216 274 341 412 487 571 668 
1 4 10 22 40 67 98 134 180 231 289 348 421 501 577 667 
1 4 9 15 21 33 59 102 152 201 248 302 377 470 567 650 
1 4 10 20 36 61 92 139 178 222 276 346 422 492 580 667

loop_
_iza_sc_VertexSymbols
4.4.4.10.6.7
4.4.5.10.6.6
4.7.4.10.6.7
4.4.4.6.5.6
4.4.5.7.6.6

#MMJT_TO_anneal_parms 43 22.792194384 16.183293509 0.461940844 0.411278710 0.077185211 0.420524804 0.278223728 0.166664646 0.265384950 0.390701185 0.115573943 0.117872393 0.118994811 0.086651512 0.285640273 0.428801955 0.454288515 0.069684542 0.424807543 0.327830109 0.091507621 0.441820142 0.438243817 0.155918148 0.197111226 0.145034227 0.168925808 0.141759784 0.159452729 0.269005797 0.231333693 0.075889990 0.450528440 0.411402134 0.087039281 0.292076314 0.354183918 0.043617297 0.151200667 0.151922757 0.114666272 0.038029975 0.081899799 0.257139841
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 37 1
# 1 20 3
# 1 20 4
# 2 20 2
# 2 35 2
# 2 0 4
# 3 7 3
# 3 35 3
# 3 37 3