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194_6_110008128 Dupes Run TOTOPOL

Structure Data

Name

194_6_110008128

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.943

UC volume (Å³)

6562.446

avg. TD₁₀

902

Lattice Parameters

13.544

41.310

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 76 105 138 179 231 294 365 437 502 562
VS T1	4.4.4.6.6.8
CS T2	1 4 10 21 37 57 81 109 144 190 247 308 361 411 479 567
VS T2	4.6.4.6.6.8
CS T3	1 4 9 18 34 58 85 108 131 166 220 285 346 403 470 555
VS T3	4.4.4.6.6.8_{2}
CS T4	1 4 11 23 38 55 76 106 144 184 225 273 336 413 491 559
VS T4	4.6.6.6.6.8
CS T5	1 4 9 18 34 59 93 132 172 212 255 305 362 427 502 583
VS T5	4.4.4.8_{2}.6.8
CS T6	1 4 10 21 38 61 89 122 162 209 260 312 365 424 493 573
VS T6	4.4.6.8.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.15	3.62	1.48

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110008128_bgbmin.cif
# energy = 0.271131
#FD = 21.94 T-atoms/1000 Angstroms^3

_cell_length_a           13.5437
_cell_length_b           13.5437
_cell_length_c           41.3105
_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 0.21667 0.21687 0.03871
O O_11_1 0.20991 0.20991 0.00000
O O_11_2 0.09071 0.18143 0.05253
O O_11_3 0.25630 0.12815 0.05194
O O_12_1 0.30577 0.34937 0.04893
Si Si2 0.33566 0.43113 0.08081
O O_22_1 0.43764 0.56236 0.07235
O O_22_2 0.21449 0.42898 0.09213
O O_23_1 0.39319 0.37685 0.10734
Si Si3 0.39192 0.40707 0.14502
O O_33_1 0.45264 0.54736 0.14525
O O_34_1 0.44516 0.36165 0.17494
O O_35_1 0.26039 0.32937 0.15051
Si Si4 0.47248 0.33820 0.21439
O O_44_1 0.43875 0.37680 0.25000
O O_44_2 0.61005 0.38995 0.21633
O O_44_3 0.41054 0.20527 0.21718
Si Si5 0.21878 0.22863 0.17778
O O_55_1 0.08230 0.16460 0.17999
O O_55_2 0.25513 0.12756 0.17208
O O_56_1 0.26943 0.30830 0.20993
Si Si6 0.32744 0.45173 0.21308
O O_66_1 0.32863 0.47935 0.25000
O O_66_2 0.46294 0.53706 0.20512
O O_66_3 0.24548 0.49096 0.19524

_iza_sc_Energy_eV_TO2 = 0.271131

_iza_sc_FrameworkDensity = 21.943132

_iza_sc_avgTD10 = 901.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 59 93 132 172 212 255 305 362 427 502 583 
1 4 10 21 38 61 89 122 162 209 260 312 365 424 493 573 
1 4 10 21 37 57 81 109 144 190 247 308 361 411 479 567 
1 4 9 17 30 50 76 105 138 179 231 294 365 437 502 562 
1 4 11 23 38 55 76 106 144 184 225 273 336 413 491 559 
1 4 9 18 34 58 85 108 131 166 220 285 346 403 470 555

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.6.8
4.4.6.8.6.8_{2}
4.6.4.6.6.8
4.4.4.6.6.8
4.6.6.6.6.8
4.4.4.6.6.8_{2}

#MMJT_TO_anneal_parms 62 13.543677804 41.310459122 0.216669561 0.216869407 0.038709799 0.335661019 0.431132941 0.080807478 0.391916013 0.407068608 0.145019188 0.472479410 0.338197616 0.214387168 0.218780896 0.228633740 0.177776826 0.327437792 0.451725665 0.213082899 0.209914047 0.181426543 0.052534458 0.128149149 0.051938045 0.305770255 0.349369001 0.048926201 0.562355063 0.072353293 0.428979180 0.092129854 0.393190562 0.376854119 0.107337164 0.547360472 0.145249903 0.445157493 0.361652790 0.174940398 0.260386731 0.329365747 0.150510394 0.438753133 0.376800309 0.389945183 0.216331647 0.205269529 0.217176542 0.164604708 0.179990673 0.127564148 0.172084262 0.269426889 0.308303471 0.209929028 0.328626865 0.479349520 0.537063093 0.205119860 0.490956554 0.195238896 0.271130756
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 34 3
# 3 37 3
# 4 35 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5