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194_6_100402589 Dupes Run TOTOPOL

Structure Data

Name

194_6_100402589

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

20.742

UC volume (Å³)

6942.406

avg. TD₁₀

886

Lattice Parameters

19.816

20.415

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 33 55 81 107 138 185 248 314 376 437 505 586
VS T1	4.6.4.6_{2}.6_{4}.12_{8}
CS T2	1 4 9 17 30 50 77 110 149 192 236 281 335 409 502 601
VS T2	4.4.4.8.6.6
CS T3	1 4 10 20 32 49 80 116 146 187 245 304 365 435 510 597
VS T3	4.6.4.8.6.8
CS T4	1 4 9 18 34 56 80 109 149 195 245 303 367 438 514 595
VS T4	4.4.4.8_{2}.6_{3}.8
CS T5	1 4 9 18 33 52 75 106 146 189 232 285 352 425 502 586
VS T5	4.6_{2}.4.8_{2}.4.10_{3}
CS T6	1 4 10 20 34 52 76 111 156 199 237 292 371 449 519 595
VS T6	4.4.6.6.8_{4}.10_{2}

Topological Spheres data

D_i	D_f	D_sf
8.16	3.82	3.70

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100402589_bgbmin.cif
# energy = 0.268596
#FD = 20.74 T-atoms/1000 Angstroms^3

_cell_length_a           19.8161
_cell_length_b           19.8161
_cell_length_c           20.4147
_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 0.46975 0.39751 0.04527
O O_11_1 0.43719 0.43719 0.00000
O O_11_2 0.56155 0.43845 0.03243
O O_12_1 0.44879 0.41170 0.12398
O O_13_1 0.31449 0.43117 -0.00868
Si Si2 0.37650 0.39350 0.17506
O O_22_1 0.40123 0.43458 0.25000
O O_23_1 0.32605 0.42005 0.12917
O O_24_1 0.32455 0.30037 0.18842
Si Si3 0.27193 0.39697 0.06125
O O_33_1 0.21595 0.43190 0.07269
O O_35_1 0.22116 0.30516 0.04927
Si Si4 0.32950 0.23427 0.15075
O O_44_1 0.30978 0.15489 0.18939
O O_45_1 0.25469 0.20652 0.09943
O O_46_1 0.42596 0.27742 0.13065
Si Si5 0.18140 0.21514 0.06569
O O_55_1 0.16301 0.16301 0.00000
O O_55_2 0.09578 0.19156 0.10302
Si Si6 0.51123 0.32939 0.17663
O O_66_1 0.48563 0.33846 0.25000
O O_66_2 0.58262 0.41738 0.15310
O O_66_3 0.55054 0.27527 0.18115

_iza_sc_Energy_eV_TO2 = 0.268596

_iza_sc_FrameworkDensity = 20.742140

_iza_sc_avgTD10 = 885.167

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 75 106 146 189 232 285 352 425 502 586 
1 4 10 20 32 49 80 116 146 187 245 304 365 435 510 597 
1 4 9 18 34 56 80 109 149 195 245 303 367 438 514 595 
1 4 10 20 34 52 76 111 156 199 237 292 371 449 519 595 
1 4 10 19 33 55 81 107 138 185 248 314 376 437 505 586 
1 4 9 17 30 50 77 110 149 192 236 281 335 409 502 601

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.4.10_{3}
4.6.4.8.6.8
4.4.4.8_{2}.6_{3}.8
4.4.6.6.8_{4}.10_{2}
4.6.4.6_{2}.6_{4}.12_{8}
4.4.4.8.6.6

#MMJT_TO_anneal_parms 59 19.816071334 20.414708316 0.469753382 0.397505136 0.045272080 0.376502089 0.393496509 0.175061602 0.271931242 0.396968973 0.061245656 0.329501552 0.234267285 0.150745336 0.181398681 0.215135373 0.065687381 0.511228048 0.329385858 0.176634593 0.437194148 0.438447089 0.032429024 0.448793085 0.411700708 0.123978148 0.314490224 0.431168694 -0.008676126 0.401234516 0.434578514 0.326048487 0.420046160 0.129168851 0.324550628 0.300373078 0.188419746 0.431896388 0.072693380 0.221155689 0.305162490 0.049273715 0.154889738 0.189391122 0.254692468 0.206518542 0.099433212 0.425959806 0.277416923 0.130647247 0.163005793 0.191555066 0.103015779 0.485626769 0.338457433 0.417376743 0.153104613 0.275268989 0.181154252 0.268596138
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 0 4
# 3 37 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 37 5