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194_6_100420119 Dupes Run TOTOPOL

Structure Data

Name

194_6_100420119

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

18.519

UC volume (Å³)

7775.769

avg. TD₁₀

684

Lattice Parameters

21.994

18.562

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 17 27 44 61 80 112 151 180 212 266 313 347 395
VS T1	4.4.5.8.5.12
CS T2	1 4 9 15 22 35 58 86 110 134 172 220 260 298 348 408
VS T2	4.4.4.20_{8}.5_{2}.6
CS T3	1 4 10 18 33 43 65 86 115 145 180 221 256 309 358 402
VS T3	4.4.5.5_{2}.5.5_{2}
CS T4	1 4 9 17 28 41 59 85 117 149 178 209 246 291 347 414
VS T4	4.6.4.6.4.8
CS T5	1 4 10 18 29 45 64 87 112 144 180 216 254 299 355 410
VS T5	4.4.6.12.8_{2}.8_{2}
CS T6	1 4 9 16 29 46 62 84 112 142 176 214 252 290 344 413
VS T6	4.5_{2}.4.6.4.8

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_100420119_bgbmin.cif
# energy = 0.368482
#FD = 18.52 T-atoms/1000 Angstroms^3

_cell_length_a           21.9936
_cell_length_b           21.9936
_cell_length_c           18.5618
_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 0.39811 0.47574 0.01232
O O_11_1 0.44570 0.44570 0.00000
O O_11_2 0.44124 0.55876 -0.00941
O O_12_1 0.39842 0.46232 0.09975
O O_13_1 0.42308 0.34021 0.04742
Si Si2 0.36640 0.42216 0.17464
O O_22_1 0.41146 0.45575 0.25000
O O_23_1 0.34580 0.33544 0.16749
O O_24_1 0.30526 0.44262 0.17327
Si Si3 0.34311 0.30839 0.08359
O O_35_1 0.29166 0.33648 0.05690
O O_35_2 0.29969 0.22407 0.06143
Si Si4 0.33132 0.53031 0.16821
O O_44_1 0.33284 0.55151 0.25000
O O_44_2 0.41217 0.58783 0.13842
O O_44_3 0.27017 0.54033 0.12856
Si Si5 0.21202 0.29401 0.02757
O O_55_1 0.16528 0.33055 0.04910
O O_56_1 0.17741 0.21579 0.06944
Si Si6 0.12876 0.13039 0.08101
O O_66_1 0.11013 0.11013 0.00000
O O_66_2 0.05611 0.11221 0.12281
O O_66_3 0.16317 0.08159 0.10922

_iza_sc_Energy_eV_TO2 = 0.368482

_iza_sc_FrameworkDensity = 18.519056

_iza_sc_avgTD10 = 682.667

loop_
_iza_sc_CoordinationSequence
1 4 9 16 29 46 62 84 112 142 176 214 252 290 344 413 
1 4 10 18 29 45 64 87 112 144 180 216 254 299 355 410 
1 4 10 18 33 43 65 86 115 145 180 221 256 309 358 402 
1 4 9 17 28 41 59 85 117 149 178 209 246 291 347 414 
1 4 10 17 27 44 61 80 112 151 180 212 266 313 347 395 
1 4 9 15 22 35 58 86 110 134 172 220 260 298 348 408

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.4.8
4.4.6.12.8_{2}.8_{2}
4.4.5.5_{2}.5.5_{2}
4.6.4.6.4.8
4.4.5.8.5.12
4.4.4.20_{8}.5_{2}.6

#MMJT_TO_anneal_parms 59 21.993583761 18.561839601 0.398109818 0.475735366 0.012317761 0.366397155 0.422164558 0.174637264 0.343105561 0.308391530 0.083589207 0.331316171 0.530311215 0.168206352 0.212015166 0.294006121 0.027573583 0.128756178 0.130386343 0.081008432 0.445698875 0.558764225 -0.009408932 0.398418949 0.462320811 0.099749083 0.423078974 0.340208823 0.047416263 0.411456345 0.455746712 0.345798822 0.335442911 0.167493708 0.305259745 0.442617159 0.173266745 0.291658833 0.336484321 0.056895037 0.299694562 0.224072872 0.061431531 0.332836406 0.551513610 0.587833502 0.138417091 0.540330711 0.128560573 0.330554919 0.049098921 0.177412901 0.215790857 0.069436506 0.110129630 0.112210107 0.122809439 0.081585331 0.109219526 0.368482390
# 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 0 4
# 2 7 4
# 3 26 3
# 3 34 3
# 3 35 3
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5