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194_6_110351820 Dupes Run TOTOPOL

Structure Data

Name

194_6_110351820

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

22.832

UC volume (Å³)

6306.853

avg. TD₁₀

937

Lattice Parameters

15.851

28.984

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 61 88 118 157 210 274 338 394 451 526 626
VS T1	4.6_{2}.4.8_{2}.6.6
CS T2	1 4 9 19 36 56 79 109 143 180 231 299 366 424 492 583
VS T2	4.6.4.8.4.8
CS T3	1 4 10 20 35 56 82 114 154 200 248 298 359 436 524 616
VS T3	4.6_{2}.4.8.6.6
CS T4	1 4 11 23 38 58 85 118 160 208 255 307 370 443 529 624
VS T4	4.6_{2}.6.6_{2}.6.8_{2}
CS T5	1 4 11 23 37 56 85 124 170 214 255 309 383 466 550 633
VS T5	4.6_{2}.6.6.6_{2}.8_{2}
CS T6	1 4 10 21 37 58 83 110 144 190 243 296 353 425 510 598
VS T6	4.4.6.6.6.8

Topological Spheres data

D_i	D_f	D_sf
8.78	2.43	1.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110351820_bgbmin.cif
# energy = 0.215815
#FD = 22.83 T-atoms/1000 Angstroms^3

_cell_length_a           15.8513
_cell_length_b           15.8513
_cell_length_c           28.9836
_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 0.19973 0.20109 0.05722
O O_11_1 0.19445 0.19445 0.00000
O O_11_2 0.09229 0.18458 0.07346
O O_11_3 0.21170 0.10585 0.07442
O O_12_1 0.29234 0.31699 0.08046
Si Si2 0.36058 0.44918 0.07827
O O_22_1 0.48317 0.51683 0.07636
O O_23_1 0.32905 0.48577 0.12336
O O_24_1 0.32953 0.48576 0.03187
Si Si3 0.33215 0.48041 0.17931
O O_33_1 0.42198 0.57802 0.19958
O O_33_2 0.23460 0.46921 0.20096
O O_35_1 0.34048 0.38981 0.19642
Si Si4 0.40783 0.29135 0.00968
O O_44_1 0.35260 0.35260 0.00000
O O_44_2 0.34649 0.17325 0.00342
O O_46_1 0.45323 0.31377 0.06103
Si Si5 0.42660 0.36655 0.20108
O O_55_1 0.41369 0.30991 0.25000
O O_55_2 0.53084 0.46916 0.20232
O O_56_1 0.41260 0.29695 0.15557
Si Si6 0.49049 0.32802 0.11375
O O_66_1 0.56146 0.43854 0.12020
O O_66_2 0.55330 0.27665 0.12112

_iza_sc_Energy_eV_TO2 = 0.215815

_iza_sc_FrameworkDensity = 22.832324

_iza_sc_avgTD10 = 935.833

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 61 88 118 157 210 274 338 394 451 526 626 
1 4 11 23 37 56 85 124 170 214 255 309 383 466 550 633 
1 4 10 20 35 56 82 114 154 200 248 298 359 436 524 616 
1 4 11 23 38 58 85 118 160 208 255 307 370 443 529 624 
1 4 9 19 36 56 79 109 143 180 231 299 366 424 492 583 
1 4 10 21 37 58 83 110 144 190 243 296 353 425 510 598

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.6.6
4.6_{2}.6.6.6_{2}.8_{2}
4.6_{2}.4.8.6.6
4.6_{2}.6.6_{2}.6.8_{2}
4.6.4.8.4.8
4.4.6.6.6.8

#MMJT_TO_anneal_parms 60 15.851295858 28.983590735 0.199726317 0.201093803 0.057215797 0.360582163 0.449183994 0.078271891 0.332149354 0.480413127 0.179311033 0.407828446 0.291347965 0.009679824 0.426602157 0.366553859 0.201081572 0.490490527 0.328019468 0.113751617 0.194449064 0.184582275 0.073460074 0.105847595 0.074422031 0.292341663 0.316990799 0.080459216 0.516826778 0.076364330 0.329046286 0.485774516 0.123357385 0.329525328 0.485761272 0.031874583 0.578024582 0.199579659 0.469206715 0.200959854 0.340479371 0.389808075 0.196420273 0.352599349 0.173246716 0.003416820 0.453233806 0.313770545 0.061029123 0.413690185 0.309909382 0.469163580 0.202316057 0.412595472 0.296952668 0.155565688 0.438543306 0.120201580 0.276647961 0.121118618 0.215814576
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 35 2
# 2 0 4
# 3 7 3
# 3 37 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 34 5
# 5 37 5