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194_6_94861830 Dupes Run TOTOPOL

Structure Data

Name

194_6_94861830

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

19.416

UC volume (Å³)

7416.426

avg. TD₁₀

822

Lattice Parameters

23.453

15.569

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 35 51 72 100 136 182 238 298 357 418 485 561
VS T1	4.6.5.6.6.8
CS T2	1 4 8 13 24 44 69 94 118 148 190 246 313 379 442 513
VS T2	4.4.4.5.4.8
CS T3	1 4 8 14 27 46 66 90 122 161 207 265 335 403 462 523
VS T3	4.4.4.5.4.8
CS T4	1 4 9 20 38 57 77 105 144 189 237 285 340 414 495 572
VS T4	4.6.4.8.4.8
CS T5	1 4 11 23 39 58 79 107 146 189 228 276 348 433 514 577
VS T5	4.8_{4}.5.8_{3}.6.8_{2}
CS T6	1 4 10 19 35 59 85 109 136 170 220 283 342 403 472 552
VS T6	4.4.5.12.6.8

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 1.017

data_194_6_94861830_bgbmin.cif
# energy = 0.308353
#FD = 19.42 T-atoms/1000 Angstroms^3

_cell_length_a           23.4531
_cell_length_b           23.4531
_cell_length_c           15.5691
_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 0.41809 0.45252 0.08619
O O_11_1 0.44740 0.44740 0.00000
O O_11_2 0.46879 0.53121 0.11481
O O_12_1 0.42630 0.39919 0.14728
O O_13_1 0.34015 0.42601 0.04958
Si Si2 0.44248 0.33711 0.14592
O O_22_1 0.45070 0.32121 0.25000
O O_23_1 0.37923 0.27495 0.09667
O O_24_1 0.50682 0.35386 0.08208
Si Si3 0.26221 0.38218 0.00758
O O_33_1 0.20017 0.40034 0.02092
O O_35_1 0.24302 0.31669 0.06607
Si Si4 0.33798 0.54394 0.00000
O O_44_1 0.37835 0.62165 -0.01930
O O_44_2 0.26194 0.52388 -0.00338
O O_46_1 0.35757 0.53387 0.09063
Si Si5 0.23318 0.34215 0.16343
O O_55_1 0.25648 0.31814 0.25000
O O_55_2 0.15505 0.31010 0.16819
O O_56_1 0.26694 0.42280 0.16680
Si Si6 0.31267 0.50279 0.16839
O O_66_1 0.35974 0.52428 0.25000
O O_66_2 0.26844 0.53688 0.16933

_iza_sc_Energy_eV_TO2 = 0.308353

_iza_sc_FrameworkDensity = 19.416360

_iza_sc_avgTD10 = 820.833

loop_
_iza_sc_CoordinationSequence
1 4 9 20 38 57 77 105 144 189 237 285 340 414 495 572 
1 4 11 23 39 58 79 107 146 189 228 276 348 433 514 577 
1 4 10 19 35 59 85 109 136 170 220 283 342 403 472 552 
1 4 11 22 35 51 72 100 136 182 238 298 357 418 485 561 
1 4 8 13 24 44 69 94 118 148 190 246 313 379 442 513 
1 4 8 14 27 46 66 90 122 161 207 265 335 403 462 523

loop_
_iza_sc_VertexSymbols
4.6.4.8.4.8
4.8_{4}.5.8_{3}.6.8_{2}
4.4.5.12.6.8
4.6.5.6.6.8
4.4.4.5.4.8
4.4.4.5.4.8

#MMJT_TO_anneal_parms 60 23.453074839 15.569134543 0.418091051 0.452522623 0.086192642 0.442476302 0.337108060 0.145915519 0.262208052 0.382181070 0.007575322 0.337976351 0.543940330 0.000000155 0.233184134 0.342146112 0.163427835 0.312671637 0.502793815 0.168385430 0.447399445 0.531209779 0.114812329 0.426297785 0.399189347 0.147281295 0.340152772 0.426013634 0.049579684 0.450697905 0.321206901 0.379226366 0.274948550 0.096667596 0.506817268 0.353858877 0.082082113 0.400342390 0.020917919 0.243016498 0.316687559 0.066071334 0.621650377 -0.019303053 0.523880017 -0.003380674 0.357572914 0.533867542 0.090626831 0.256477202 0.318140891 0.310096469 0.168186084 0.266941206 0.422800204 0.166797130 0.359736898 0.524278799 0.536883785 0.169331680 0.308352782
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# 194
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# 17
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# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 7 2
# 1 7 3
# 2 35 2
# 2 0 4
# 3 34 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5