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166_5_50728700 Dupes Run TOTOPOL

Structure Data

Name

166_5_50728700

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.34

FD (T/1000 Å³)

20.980

UC volume (Å³)

8579.716

avg. TD₁₀

892

Lattice Parameters

20.228

24.212

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 38 59 86 115 147 193 246 301 360 420 484 554
VS T1	4.5.5.6.8.12
CS T2	1 4 9 19 38 59 79 108 147 192 243 299 356 412 471 536
VS T2	4.4.4.5.12.0
CS T3	1 4 9 16 26 40 61 95 142 189 228 264 307 361 432 528
VS T3	4.4.4.6.6.6
CS T4	1 4 10 20 32 49 77 114 152 188 231 280 335 402 486 570
VS T4	4.5.4.6.6.8_{2}
CS T5	1 4 10 20 34 54 85 122 160 205 249 290 341 405 482 567
VS T5	4.4.5.8_{3}.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_50728700_bgbmin.cif
# energy = 0.343619
#FD = 20.98 T-atoms/1000 Angstroms^3

_cell_length_a           20.2283
_cell_length_b           20.2283
_cell_length_c           24.2116
_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 0.24872 0.33406 0.00000
O O_11_1 0.25379 0.25379 0.00000
O O_11_2 0.16335 0.32669 0.01702
O O_12_1 0.32350 0.39748 0.03093
O O_13_1 0.36830 0.27068 0.06409
Si Si2 0.40214 0.46292 0.05717
O O_22_1 0.46630 0.53370 0.01914
O O_24_1 0.37237 0.49852 0.09360
O O_25_1 0.43873 0.42995 0.10026
Si Si3 0.40321 0.27123 0.12635
O O_33_1 0.33333 0.22795 0.16667
O O_33_2 0.44968 0.22484 0.12464
O O_35_1 0.21661 0.23449 0.17125
Si Si4 0.33098 0.53954 0.10181
O O_44_1 0.33333 0.54528 0.16667
O O_44_2 0.37776 0.62224 0.07335
O O_44_3 0.24548 0.49095 0.07845
Si Si5 0.23882 0.32364 0.16667
O O_55_1 0.33333 0.38633 0.16667
O O_55_2 0.17109 0.34217 0.14190

_iza_sc_Energy_eV_TO2 = 0.343619

_iza_sc_FrameworkDensity = 20.979746

_iza_sc_avgTD10 = 890.800

loop_
_iza_sc_CoordinationSequence
1 4 11 22 38 59 86 115 147 193 246 301 360 420 484 554 
1 4 10 20 32 49 77 114 152 188 231 280 335 402 486 570 
1 4 9 19 38 59 79 108 147 192 243 299 356 412 471 536 
1 4 9 16 26 40 61 95 142 189 228 264 307 361 432 528 
1 4 10 20 34 54 85 122 160 205 249 290 341 405 482 567

loop_
_iza_sc_VertexSymbols
4.5.5.6.8.12
4.5.4.6.6.8_{2}
4.4.4.5.12.0
4.4.4.6.6.6
4.4.5.8_{3}.6.8

#MMJT_TO_anneal_parms 48 20.228284747 24.211602300 0.248720594 0.334057552 0.000000370 0.402140655 0.462919421 0.057172355 0.403214168 0.271231249 0.126347507 0.330981598 0.539539682 0.101808083 0.238820406 0.323642591 0.166666619 0.253787820 0.326692840 0.017022776 0.323497690 0.397482432 0.030934995 0.368298184 0.270684600 0.064092388 0.533695934 0.019141970 0.372372489 0.498524068 0.093601996 0.438726000 0.429954555 0.100255643 0.227952038 0.224838461 0.124637242 0.216606662 0.234490334 0.171246794 0.545279515 0.622235821 0.073348674 0.490950694 0.078451193 0.386329240 0.342173562 0.141902756 0.343618802
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 20 4
# 2 20 2
# 2 37 2
# 2 20 4
# 3 20 3
# 3 34 3
# 3 35 3
# 4 20 4
# 4 35 4