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194_6_97506599 Dupes Run TOTOPOL

Structure Data

Name

194_6_97506599

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

19.425

UC volume (Å³)

7413.112

avg. TD₁₀

904

Lattice Parameters

17.959

26.539

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 36 54 77 107 146 191 233 274 328 401 483 556
VS T1	4.6.5_{2}.6.6.6
CS T2	1 4 10 22 42 67 92 118 150 192 246 307 368 427 486 547
VS T2	4.6.4.6_{2}.6.12_{4}
CS T3	1 4 10 21 36 56 85 123 168 214 256 294 342 413 499 583
VS T3	4.6.4.6_{2}.6.6
CS T4	1 4 12 22 35 56 88 116 147 191 243 301 356 410 473 556
VS T4	5_{2}.6.6.6.6.6_{2}
CS T5	1 4 11 21 33 50 75 109 149 190 228 274 335 402 473 551
VS T5	4.6_{2}.5.6.5.8_{2}
CS T6	1 4 9 17 30 47 70 100 140 186 230 272 315 377 457 542
VS T6	4.4.4.5.5.8

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 1.017

data_194_6_97506599_bgbmin.cif
# energy = 0.309634
#FD = 19.43 T-atoms/1000 Angstroms^3

_cell_length_a           17.9593
_cell_length_b           17.9593
_cell_length_c           26.5394
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37825 0.48298 0.00000
O O_11_1 0.43070 0.43070 0.00000
O O_11_2 0.42731 0.57269 0.03045
O O_12_1 0.28535 0.42998 0.01317
O O_13_1 0.35910 0.49669 -0.05734
Si Si2 0.25893 0.34551 0.03571
O O_22_1 0.29237 0.29237 0.00000
O O_22_2 0.15308 0.30616 0.04557
O O_24_1 0.32676 0.38769 0.08143
Si Si3 0.49439 0.33816 0.11622
O O_33_1 0.57727 0.42273 0.14193
O O_33_2 0.50118 0.25059 0.12394
O O_34_1 0.40083 0.32296 0.13730
Si Si4 0.31461 0.33267 0.12637
O O_45_1 0.23041 0.24474 0.10170
O O_46_1 0.30223 0.39043 0.17156
Si Si5 0.16090 0.16167 0.06381
O O_55_1 0.15943 0.15943 0.00000
O O_55_2 0.06521 0.13042 0.08334
O O_55_3 0.18249 0.09125 0.08148
Si Si6 0.33228 0.49350 0.18910
O O_66_1 0.33339 0.49548 0.25000
O O_66_2 0.42984 0.57016 0.16999
O O_66_3 0.25749 0.51498 0.17075

_iza_sc_Energy_eV_TO2 = 0.309634

_iza_sc_FrameworkDensity = 19.425018

_iza_sc_avgTD10 = 903.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 47 70 100 140 186 230 272 315 377 457 542 
1 4 11 21 33 50 75 109 149 190 228 274 335 402 473 551 
1 4 11 22 36 54 77 107 146 191 233 274 328 401 483 556 
1 4 12 22 35 56 88 116 147 191 243 301 356 410 473 556 
1 4 10 21 36 56 85 123 168 214 256 294 342 413 499 583 
1 4 10 22 42 67 92 118 150 192 246 307 368 427 486 547

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.8
4.6_{2}.5.6.5.8_{2}
4.6.5_{2}.6.6.6
5_{2}.6.6.6.6.6_{2}
4.6.4.6_{2}.6.6
4.6.4.6_{2}.6.12_{4}

#MMJT_TO_anneal_parms 59 17.959306969 26.539410835 0.378252778 0.482981507 0.000000023 0.258927095 0.345508769 0.035713492 0.494392671 0.338162611 0.116217349 0.314606882 0.332668598 0.126366940 0.160898934 0.161667164 0.063805436 0.332280005 0.493495538 0.189103674 0.430700674 0.572688790 0.030448472 0.285353583 0.429980827 0.013172111 0.359096655 0.496694903 -0.057339839 0.292370994 0.306156833 0.045573207 0.326761359 0.387688815 0.081428329 0.422734659 0.141934826 0.250592335 0.123937179 0.400827872 0.322959810 0.137295570 0.230411813 0.244736183 0.101699945 0.302228420 0.390430688 0.171557048 0.159434577 0.130419421 0.083343239 0.091245599 0.081482489 0.333387923 0.495479653 0.570158111 0.169992866 0.514977137 0.170754615 0.309634140
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 37 2
# 2 0 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 35 5