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194_6_101854723 Dupes Run TOTOPOL

Structure Data

Name

194_6_101854723

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.84

FD (T/1000 Å³)

21.426

UC volume (Å³)

6720.898

avg. TD₁₀

855

Lattice Parameters

21.357

17.015

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 52 73 99 133 174 219 267 322 386 457 531
VS T1	4.6.4.6_{2}.6.6
CS T2	1 4 10 20 33 52 76 104 137 179 228 278 334 391 461 544
VS T2	4.4.5.6.6.6_{2}
CS T3	1 4 10 20 35 56 81 108 144 190 239 290 346 411 489 572
VS T3	4.5.4.6.6.8
CS T4	1 4 11 22 35 53 79 112 149 189 234 287 352 422 483 547
VS T4	4.5.6.6.6_{2}.8
CS T5	1 4 11 20 33 51 75 102 139 181 224 276 336 398 464 539
VS T5	4.6_{2}.5.6.6.6
CS T6	1 4 10 19 32 51 76 106 139 178 225 278 335 396 462 533
VS T6	4.4.5.6.6.20_{27}

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_101854723_bgbmin.cif
# energy = 0.840681
#FD = 21.43 T-atoms/1000 Angstroms^3

_cell_length_a           21.3568
_cell_length_b           21.3568
_cell_length_c           17.0147
_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 0.38872 0.47069 0.00007
O O_11_1 0.39675 0.39675 0.00000
O O_11_2 0.46724 0.53276 0.00417
O O_12_1 0.33913 0.50809 -0.02298
O O_13_1 0.45858 0.36260 0.09654
Si Si2 0.33128 0.52576 0.05772
O O_22_1 0.41355 0.58645 0.09380
O O_22_2 0.27974 0.55948 0.05917
O O_24_1 0.43697 0.29113 -0.05907
Si Si3 0.41941 0.29010 0.16066
O O_33_1 0.45463 0.31413 0.25000
O O_33_2 0.42054 0.21027 0.13901
O O_35_1 0.33421 0.27790 0.17431
Si Si4 0.36293 0.24736 0.00001
O O_44_1 0.33080 0.16540 0.01517
O O_45_1 0.32690 0.27266 0.04942
O O_45_2 0.24733 0.31892 0.08085
Si Si5 0.27488 0.26256 0.10722
O O_56_1 0.21037 0.17975 0.10571
Si Si6 0.13963 0.14008 0.16068
O O_66_1 0.16048 0.16803 0.25000
O O_66_2 0.07864 0.15728 0.12693
O O_66_3 0.10806 0.05403 0.15781

_iza_sc_Energy_eV_TO2 = 0.840681

_iza_sc_FrameworkDensity = 21.425738

_iza_sc_avgTD10 = 853.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 56 81 108 144 190 239 290 346 411 489 572 
1 4 10 19 32 51 76 106 139 178 225 278 335 396 462 533 
1 4 11 22 35 53 79 112 149 189 234 287 352 422 483 547 
1 4 10 20 33 52 76 104 137 179 228 278 334 391 461 544 
1 4 11 20 33 51 75 102 139 181 224 276 336 398 464 539 
1 4 10 20 34 52 73 99 133 174 219 267 322 386 457 531

loop_
_iza_sc_VertexSymbols
4.5.4.6.6.8
4.4.5.6.6.20_{27}
4.5.6.6.6_{2}.8
4.4.5.6.6.6_{2}
4.6_{2}.5.6.6.6
4.6.4.6_{2}.6.6

#MMJT_TO_anneal_parms 60 21.356816128 17.014651695 0.388721021 0.470693232 0.000074551 0.331278782 0.525764202 0.057718748 0.419407879 0.290098729 0.160655938 0.362934789 0.247357249 0.000005502 0.274880595 0.262564122 0.107217100 0.139627897 0.140076367 0.160682411 0.396747904 0.532761740 0.004165916 0.339133923 0.508090118 -0.022975452 0.458584066 0.362604038 0.096544433 0.586452730 0.093798815 0.559480895 0.059171737 0.436969221 0.291128065 -0.059071453 0.454625113 0.314132989 0.210269886 0.139005492 0.334211388 0.277902960 0.174311831 0.165400365 0.015174312 0.326904947 0.272657190 0.049416924 0.247334326 0.318916815 0.080853990 0.210370335 0.179754643 0.105713922 0.160475427 0.168026567 0.157279540 0.126928166 0.054032386 0.157809108 0.840680945
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 37 2
# 2 0 4
# 3 37 3
# 3 0 4
# 3 7 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5