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166_5_74472342 Dupes Run TOTOPOL

Structure Data

Name

166_5_74472342

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

22.278

UC volume (Å³)

8079.695

avg. TD₁₀

891

Lattice Parameters

18.535

27.158

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 82 115 150 190 237 292 355 425 498 573
VS T1	4.4.6.8.6.8_{3}
CS T2	1 4 10 21 37 57 77 101 143 195 247 308 364 402 456 546
VS T2	4.4.6_{2}.8.6_{2}.8_{3}
CS T3	1 4 9 17 30 50 78 114 157 198 235 277 337 414 499 580
VS T3	3.6.4.8.6.8
CS T4	1 4 9 18 34 54 77 106 142 191 249 296 343 410 480 546
VS T4	3.4.8.8_{2}.8.10_{2}
CS T5	1 4 8 17 32 53 81 112 151 190 232 285 346 416 495 580
VS T5	3.4.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
8.13	0.88	0.88

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_74472342_bgbmin.cif
# energy = 0.169116
#FD = 22.28 T-atoms/1000 Angstroms^3

_cell_length_a           18.5345
_cell_length_b           18.5345
_cell_length_c           27.1583
_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 0.51831 0.33124 0.09752
O O_11_1 0.57214 0.42786 0.11091
O O_11_2 0.56642 0.28321 0.11490
O O_12_1 0.50571 0.32140 0.03715
O O_13_1 0.23305 0.19521 0.20359
Si Si2 0.46507 0.36150 0.00413
O O_22_1 0.53951 0.46049 -0.00356
O O_24_1 0.38749 0.34338 0.04028
O O_24_2 0.31147 0.42278 0.04873
Si Si3 0.24598 0.20198 0.14390
O O_33_1 0.28561 0.14280 0.12722
O O_34_1 0.29508 0.30342 0.12277
O O_35_1 0.15526 0.15901 0.12001
Si Si4 0.30218 0.33186 0.06383
O O_45_1 0.21668 0.25437 0.04109
Si Si5 0.15591 0.15736 0.06093
O O_55_1 0.06054 0.12108 0.04309
O O_55_2 0.18982 0.09491 0.04414

_iza_sc_Energy_eV_TO2 = 0.169116

_iza_sc_FrameworkDensity = 22.278055

_iza_sc_avgTD10 = 889.800

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 82 115 150 190 237 292 355 425 498 573 
1 4 10 21 37 57 77 101 143 195 247 308 364 402 456 546 
1 4 8 17 32 53 81 112 151 190 232 285 346 416 495 580 
1 4 9 18 34 54 77 106 142 191 249 296 343 410 480 546 
1 4 9 17 30 50 78 114 157 198 235 277 337 414 499 580

loop_
_iza_sc_VertexSymbols
4.4.6.8.6.8_{3}
4.4.6_{2}.8.6_{2}.8_{3}
3.4.4.8.6.8
3.4.8.8_{2}.8.10_{2}
3.6.4.8.6.8

#MMJT_TO_anneal_parms 50 18.534498914 27.158320118 0.518310959 0.331236269 0.097521639 0.465073218 0.361497337 0.004133395 0.245983025 0.201982082 0.143900458 0.302181765 0.331858442 0.063829004 0.155912702 0.157364976 0.060932956 0.427855602 0.110911735 0.283211972 0.114903170 0.505708090 0.321395614 0.037146842 0.233046723 0.195209169 0.203593092 0.460493491 -0.003558227 0.387494626 0.343379383 0.040275116 0.311466418 0.422782820 0.048725616 0.142802637 0.127219781 0.295083362 0.303418356 0.122765912 0.155264534 0.159007113 0.120012138 0.216679109 0.254369189 0.041087095 0.121081364 0.043091070 0.094907921 0.044141803 0.169115981
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 13
# 0 34 0
# 0 37 0
# 0 0 1
# 0 20 2
# 1 34 1
# 1 0 3
# 1 7 3
# 2 37 2
# 2 0 3
# 2 0 4
# 3 0 4
# 4 35 4
# 4 37 4