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194_6_94585945 Dupes Run TOTOPOL

Structure Data

Name

194_6_94585945

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

20.141

UC volume (Å³)

7149.412

avg. TD₁₀

755

Lattice Parameters

20.900

18.899

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 48 65 88 121 160 203 255 317 379 434 492
VS T1	4.6.4.8.6.6
CS T2	1 4 10 20 33 51 73 93 118 157 203 250 306 373 441 506
VS T2	4.6.4.6.8.8_{2}
CS T3	1 4 10 21 35 47 62 88 118 148 189 242 297 357 426 498
VS T3	4.6.4.8.6.6
CS T4	1 4 9 17 29 46 69 95 120 148 189 245 310 379 446 509
VS T4	4.6.4.6.4.18
CS T5	1 4 9 17 29 46 70 100 133 171 219 272 315 348 394 471
VS T5	4.6.4.6.4.8
CS T6	1 4 9 17 28 44 68 95 123 160 210 268 328 389 448 497
VS T6	4.4.4.6_{2}.8_{2}.8_{3}

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_94585945_bgbmin.cif
# energy = 0.282093
#FD = 20.14 T-atoms/1000 Angstroms^3

_cell_length_a           20.9002
_cell_length_b           20.9002
_cell_length_c           18.8990
_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 0.40269 0.45413 0.04989
O O_11_1 0.38750 0.38750 0.00000
O O_11_2 0.46919 0.53081 0.02628
O O_12_1 0.41347 0.43290 0.12867
O O_13_1 0.33918 0.46734 0.03614
Si Si2 0.33913 0.37954 0.16881
O O_22_1 0.35989 0.37779 0.25000
O O_24_1 0.29516 0.42732 0.16299
O O_25_1 0.30012 0.29019 0.13507
Si Si3 0.33305 0.53131 0.00000
O O_33_1 0.38642 0.61358 0.03016
O O_33_2 0.25158 0.50316 0.01790
O O_36_1 0.53335 0.33480 0.09017
Si Si4 0.33232 0.52203 0.16891
O O_44_1 0.33443 0.53642 0.25000
O O_44_2 0.42094 0.57906 0.14635
O O_44_3 0.27419 0.54837 0.14255
Si Si5 0.34197 0.24460 0.17015
O O_55_1 0.31145 0.22294 0.25000
O O_55_2 0.33286 0.16643 0.13319
O O_56_1 0.42716 0.31067 0.17400
Si Si6 0.51545 0.35520 0.17140
O O_66_1 0.53969 0.33314 0.25000
O O_66_2 0.55413 0.44587 0.17251

_iza_sc_Energy_eV_TO2 = 0.282093

_iza_sc_FrameworkDensity = 20.141447

_iza_sc_avgTD10 = 754.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 47 62 88 118 148 189 242 297 357 426 498 
1 4 10 20 33 51 73 93 118 157 203 250 306 373 441 506 
1 4 10 20 33 48 65 88 121 160 203 255 317 379 434 492 
1 4 9 17 29 46 70 100 133 171 219 272 315 348 394 471 
1 4 9 17 29 46 69 95 120 148 189 245 310 379 446 509 
1 4 9 17 28 44 68 95 123 160 210 268 328 389 448 497

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.6
4.6.4.6.8.8_{2}
4.6.4.8.6.6
4.6.4.6.4.8
4.6.4.6.4.18
4.4.4.6_{2}.8_{2}.8_{3}

#MMJT_TO_anneal_parms 61 20.900211099 18.899044125 0.402693199 0.454131998 0.049885376 0.339127523 0.379535497 0.168808528 0.333053092 0.531307776 0.000000013 0.332324318 0.522027185 0.168912098 0.341974843 0.244603300 0.170149980 0.515447555 0.355204616 0.171404127 0.387503376 0.530807739 0.026284909 0.413465994 0.432902433 0.128671219 0.339180271 0.467337923 0.036140953 0.359888882 0.377794988 0.295164965 0.427324298 0.162987814 0.300118437 0.290191067 0.135069811 0.613575166 0.030155910 0.503155970 0.017898276 0.533346217 0.334797128 0.090173450 0.334431681 0.536421747 0.579060770 0.146350913 0.548370348 0.142545340 0.311448724 0.222935173 0.166430359 0.133194607 0.427162636 0.310668986 0.174004135 0.539693957 0.333139750 0.445869028 0.172514594 0.282093106
# Graph Descriptor
# 194
# 6
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# 18
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# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 7 5
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
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# 4 0 5
# 5 26 5
# 5 34 5