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194_6_100605819 Dupes Run TOTOPOL

Structure Data

Name

194_6_100605819

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

20.564

UC volume (Å³)

7002.621

avg. TD₁₀

967

Lattice Parameters

20.442

19.350

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 24 46 77 107 133 168 222 290 361 432 509 593
VS T1	4.4.4.6.4.6_{2}
CS T2	1 4 12 26 41 58 87 129 175 222 274 338 418 494 566 648
VS T2	5.8.6.8_{3}.8_{2}.8_{2}
CS T3	1 4 9 17 31 57 90 121 152 197 263 333 395 459 538 632
VS T3	4.4.4.8.5.6
CS T4	1 4 10 22 40 64 92 122 164 217 275 342 409 482 571 659
VS T4	4.6.4.8_{2}.6_{2}.8
CS T5	1 4 10 21 39 64 95 132 176 228 285 345 409 479 559 651
VS T5	4.6.4.8_{3}.5.6
CS T6	1 4 10 19 36 59 84 113 153 209 268 326 389 464 553 639
VS T6	4.5.4.8.5.6

Topological Spheres data

D_i	D_f	D_sf
6.97	3.25	1.28

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100605819_bgbmin.cif
# energy = 0.203052
#FD = 20.56 T-atoms/1000 Angstroms^3

_cell_length_a           20.4420
_cell_length_b           20.4420
_cell_length_c           19.3501
_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 0.45346 0.40270 0.05722
O O_11_1 0.38975 0.38975 0.00000
O O_11_2 0.53202 0.46798 0.02987
O O_12_1 0.43972 0.42429 0.13430
O O_13_1 0.33138 0.46582 -0.05855
Si Si2 0.36230 0.37096 0.17177
O O_22_1 0.37800 0.35244 0.25000
O O_24_1 0.31870 0.42314 0.17678
O O_25_1 0.32570 0.29127 0.12257
Si Si3 0.33520 0.52404 0.00000
O O_33_1 0.38868 0.61132 -0.02314
O O_33_2 0.25259 0.50518 0.01158
O O_34_1 0.35994 0.50788 0.07132
Si Si4 0.33696 0.51014 0.14944
O O_44_1 0.41459 0.58541 0.18143
O O_44_2 0.25927 0.51854 0.15445
Si Si5 0.27873 0.21857 0.06730
O O_55_1 0.25283 0.25283 0.00000
O O_55_2 0.30928 0.15464 0.05240
O O_56_1 0.20764 0.17095 0.11194
Si Si6 0.12665 0.12809 0.08347
O O_66_1 0.12682 0.12682 0.00000
O O_66_2 0.08595 0.17190 0.11167
O O_66_3 0.08705 0.04353 0.11341

_iza_sc_Energy_eV_TO2 = 0.203052

_iza_sc_FrameworkDensity = 20.563673

_iza_sc_avgTD10 = 966.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 36 59 84 113 153 209 268 326 389 464 553 639 
1 4 12 26 41 58 87 129 175 222 274 338 418 494 566 648 
1 4 9 17 31 57 90 121 152 197 263 333 395 459 538 632 
1 4 10 21 39 64 95 132 176 228 285 345 409 479 559 651 
1 4 10 22 40 64 92 122 164 217 275 342 409 482 571 659 
1 4 8 13 24 46 77 107 133 168 222 290 361 432 509 593

loop_
_iza_sc_VertexSymbols
4.5.4.8.5.6
5.8.6.8_{3}.8_{2}.8_{2}
4.4.4.8.5.6
4.6.4.8_{3}.5.6
4.6.4.8_{2}.6_{2}.8
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 59 20.442035941 19.350085411 0.453457657 0.402699141 0.057216322 0.362302396 0.370957853 0.171765814 0.335195922 0.524038162 0.000002474 0.336959456 0.510142677 0.149441519 0.278728754 0.218569985 0.067296321 0.126645575 0.128088841 0.083471429 0.389748321 0.467984722 0.029868246 0.439715475 0.424290581 0.134300294 0.331377330 0.465822224 -0.058551663 0.378003955 0.352438856 0.318695729 0.423140090 0.176776002 0.325701778 0.291267714 0.122572585 0.611316288 -0.023143309 0.505182200 0.011576996 0.359941544 0.507875350 0.071324555 0.585405439 0.181429049 0.518541420 0.154448010 0.252825861 0.154639212 0.052399566 0.207643716 0.170950168 0.111941475 0.126820376 0.171897155 0.111665179 0.043526951 0.113408616 0.203052397
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 0 3
# 3 34 3
# 3 35 3
# 4 7 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5