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166_5_39422603 Dupes Run TOTOPOL

Structure Data

Name

166_5_39422603

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

21.678

UC volume (Å³)

8303.298

avg. TD₁₀

977

Lattice Parameters

18.534

27.910

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 23 41 63 91 125 166 214 265 321 388 459 528 603
VS T1	4.4.6.7_{2}.7_{2}.8
CS T2	1 4 10 23 41 62 92 124 160 210 265 320 380 448 524 600
VS T2	4.6.4.7_{2}.7_{2}.8
CS T3	1 4 10 21 36 59 87 116 157 207 256 308 370 439 511 592
VS T3	4.6.4.7_{2}.6.6
CS T4	1 4 10 21 35 56 86 123 161 204 255 314 374 439 514 599
VS T4	4.4.6.6.6.8_{3}
CS T5	1 4 10 22 38 59 88 124 165 206 256 317 376 438 510 591
VS T5	4.6.4.6.7_{2}.8

Topological Spheres data

D_i	D_f	D_sf
7.17	1.34	1.23

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_39422603_bgbmin.cif
# energy = 0.115808
#FD = 21.68 T-atoms/1000 Angstroms^3

_cell_length_a           18.5344
_cell_length_b           18.5344
_cell_length_c           27.9102
_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 0.45921 0.38248 0.03780
O O_11_1 0.42980 0.42980 0.00000
O O_11_2 0.55858 0.44142 0.04926
O O_12_1 0.40289 0.34811 0.08706
O O_13_1 0.43809 0.29750 0.01105
Si Si2 0.40178 0.27619 0.12283
O O_22_1 0.33333 0.24592 0.16667
O O_22_2 0.38656 0.19328 0.09384
O O_24_1 0.49486 0.32040 0.14522
Si Si3 0.25605 0.35281 0.02025
O O_33_1 0.28889 0.28889 0.00000
O O_33_2 0.15473 0.30945 0.01696
O O_35_1 0.28689 0.38898 0.07478
Si Si4 0.15834 0.15585 0.13115
O O_44_1 0.06197 0.12395 0.11853
O O_44_2 0.18668 0.09334 0.10758
O O_45_1 0.21639 0.25027 0.11455
Si Si5 0.25633 0.34848 0.12694
O O_55_1 0.33333 0.38603 0.16667
O O_55_2 0.18271 0.36542 0.14516

_iza_sc_Energy_eV_TO2 = 0.115808

_iza_sc_FrameworkDensity = 21.678179

_iza_sc_avgTD10 = 975.600

loop_
_iza_sc_CoordinationSequence
1 4 10 22 38 59 88 124 165 206 256 317 376 438 510 591 
1 4 10 21 36 59 87 116 157 207 256 308 370 439 511 592 
1 4 10 23 41 63 91 125 166 214 265 321 388 459 528 603 
1 4 10 21 35 56 86 123 161 204 255 314 374 439 514 599 
1 4 10 23 41 62 92 124 160 210 265 320 380 448 524 600

loop_
_iza_sc_VertexSymbols
4.6.4.6.7_{2}.8
4.6.4.7_{2}.6.6
4.4.6.7_{2}.7_{2}.8
4.4.6.6.6.8_{3}
4.6.4.7_{2}.7_{2}.8

#MMJT_TO_anneal_parms 48 18.534369561 27.910230931 0.459212120 0.382475856 0.037796342 0.401781716 0.276189639 0.122833057 0.256046733 0.352805780 0.020249745 0.158343080 0.155845361 0.131152644 0.256325522 0.348483971 0.126940550 0.429795587 0.441419485 0.049257899 0.402887565 0.348107384 0.087058841 0.438092093 0.297500805 0.011052922 0.245920628 0.193278121 0.093835004 0.494863862 0.320401245 0.145217823 0.288892821 0.309453987 0.016955766 0.286888912 0.388982770 0.074777247 0.123946025 0.118528952 0.093339420 0.107577428 0.216388303 0.250269347 0.114546365 0.386028383 0.365417681 0.145163814 0.115808056
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 20 1
# 1 37 1
# 1 20 3
# 2 7 2
# 2 35 2
# 2 0 4
# 3 35 3
# 3 37 3
# 3 0 4
# 4 20 4
# 4 35 4