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166_5_71082534 Dupes Run TOTOPOL

Structure Data

Name

166_5_71082534

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

24.487

UC volume (Å³)

7350.857

avg. TD₁₀

1080

Lattice Parameters

19.985

21.253

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 60 91 134 180 229 290 359 430 512 603 689
VS T1	4.5.4.6.12.12_{2}
CS T2	1 4 11 21 37 66 101 140 188 235 290 366 450 524 595 683
VS T2	4.8.5.6.5.6_{2}
CS T3	1 4 10 19 35 61 96 134 174 222 285 361 444 522 596 674
VS T3	4.6.4.6_{2}.5.6
CS T4	1 4 11 24 44 66 92 132 184 241 303 365 430 500 582 689
VS T4	4.6.6.6_{2}.6.8
CS T5	1 4 11 24 42 67 100 137 179 235 297 362 431 509 604 691
VS T5	4.6.5.6.6.10_{2}

Topological Spheres data

D_i	D_f	D_sf
5.51	1.10	1.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_71082534_bgbmin.cif
# energy = 0.048481
#FD = 24.49 T-atoms/1000 Angstroms^3

_cell_length_a           19.9847
_cell_length_b           19.9847
_cell_length_c           21.2526
_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 0.29865 0.44607 0.10054
O O_11_1 0.33333 0.49064 0.16667
O O_11_2 0.23076 0.46151 0.07698
O O_12_1 0.26427 0.35460 0.11021
O O_13_1 0.47827 0.36577 -0.04748
Si Si2 0.20374 0.26353 0.10139
O O_22_1 0.12545 0.25090 0.06616
O O_24_1 0.24657 0.22362 0.06448
O O_25_1 0.48574 0.37572 0.16368
Si Si3 0.48253 0.37492 0.02845
O O_33_1 0.53244 0.46756 0.04575
O O_34_1 0.39483 0.32883 0.05812
O O_35_1 0.52685 0.33394 0.05883
Si Si4 0.33232 0.24393 0.08984
O O_44_1 0.33333 0.25001 0.16667
O O_44_2 0.35028 0.17514 0.06924
Si Si5 0.52999 0.33332 0.13546
O O_55_1 0.61912 0.38088 0.15786
O O_55_2 0.49059 0.24530 0.16063

_iza_sc_Energy_eV_TO2 = 0.048481

_iza_sc_FrameworkDensity = 24.486975

_iza_sc_avgTD10 = 1078.800

loop_
_iza_sc_CoordinationSequence
1 4 11 24 44 66 92 132 184 241 303 365 430 500 582 689 
1 4 10 22 39 60 91 134 180 229 290 359 430 512 603 689 
1 4 11 24 42 67 100 137 179 235 297 362 431 509 604 691 
1 4 11 21 37 66 101 140 188 235 290 366 450 524 595 683 
1 4 10 19 35 61 96 134 174 222 285 361 444 522 596 674

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6.8
4.5.4.6.12.12_{2}
4.6.5.6.6.10_{2}
4.8.5.6.5.6_{2}
4.6.4.6_{2}.5.6

#MMJT_TO_anneal_parms 49 19.984675762 21.252622035 0.298646026 0.446065325 0.100539463 0.203740433 0.263528069 0.101392664 0.482531538 0.374915372 0.028446097 0.332324821 0.243932245 0.089835123 0.529992496 0.333317968 0.135457773 0.490639212 0.461511462 0.076980738 0.264266195 0.354603104 0.110207468 0.478271233 0.365769951 -0.047475835 0.250895066 0.066162459 0.246570977 0.223624483 0.064476439 0.485739778 0.375724953 0.163682190 0.467556153 0.045752913 0.394826356 0.328828746 0.058121595 0.526854612 0.333941443 0.058829294 0.250014115 0.175137665 0.069237937 0.380882323 0.157855141 0.245296644 0.160634562 0.048481046
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 20 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 20 4
# 2 34 2
# 2 0 3
# 2 0 4
# 3 20 3
# 3 37 3
# 4 34 4
# 4 37 4