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194_6_100886723 Dupes Run TOTOPOL

Structure Data

Name

194_6_100886723

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

12.274

UC volume (Å³)

11732.575

avg. TD₁₀

553

Lattice Parameters

30.597

14.472

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 41 61 74 86 112 155 198 229 260 300 349
VS T1	4.4.4.12.6_{2}.18
CS T2	1 4 9 15 25 36 46 64 86 108 138 181 226 256 286 335
VS T2	4.5.4.5_{2}.4.8
CS T3	1 4 10 16 23 32 43 60 87 122 149 172 202 248 304 349
VS T3	4.5_{2}.4.8.5.8
CS T4	1 4 11 19 25 32 46 67 93 126 157 185 218 261 313 357
VS T4	4.5_{2}.5.8.5.8
CS T5	1 4 9 14 23 37 51 69 92 119 144 178 222 263 292 335
VS T5	4.4.4.5.5.8
CS T6	1 4 8 12 19 33 45 57 79 108 141 173 207 244 278 321
VS T6	4.4.4.4.5.6_{2}

Topological Spheres data

D_i	D_f	D_sf
16.05	14.59	4.76

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100886723_bgbmin.cif
# energy = 0.223278
#FD = 12.27 T-atoms/1000 Angstroms^3

_cell_length_a           30.5967
_cell_length_b           30.5967
_cell_length_c           14.4715
_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 0.48332 0.42113 0.01560
O O_11_1 0.44005 0.44005 0.00000
O O_11_2 0.53225 0.46775 0.06392
O O_12_1 0.46499 0.37042 0.08176
O O_13_1 0.50380 0.40469 -0.07615
Si Si2 0.41685 0.34221 0.14722
O O_22_1 0.42771 0.32590 0.25000
O O_24_1 0.40740 0.38646 0.16167
O O_25_1 0.36840 0.29640 0.09217
Si Si3 0.35799 0.47662 0.14928
O O_33_1 0.36541 0.50484 0.25000
O O_34_1 0.36458 0.43330 0.16582
O O_36_1 0.29955 0.44990 0.10809
Si Si4 0.35525 0.38146 0.16163
O O_44_1 0.32179 0.34833 0.25000
O O_45_1 0.33284 0.36529 0.06581
Si Si5 0.28606 0.33824 0.00699
O O_55_1 0.28154 0.28154 0.00000
O O_56_1 0.24507 0.34546 0.07283
Si Si6 0.24941 0.39378 0.13900
O O_66_1 0.25323 0.38373 0.25000
O O_66_2 0.19859 0.39718 0.12264

_iza_sc_Energy_eV_TO2 = 0.223278

_iza_sc_FrameworkDensity = 12.273525

_iza_sc_avgTD10 = 552.333

loop_
_iza_sc_CoordinationSequence
1 4 11 19 25 32 46 67 93 126 157 185 218 261 313 357 
1 4 10 16 23 32 43 60 87 122 149 172 202 248 304 349 
1 4 9 15 25 36 46 64 86 108 138 181 226 256 286 335 
1 4 8 12 19 33 45 57 79 108 141 173 207 244 278 321 
1 4 9 14 23 37 51 69 92 119 144 178 222 263 292 335 
1 4 9 16 25 41 61 74 86 112 155 198 229 260 300 349

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8
4.5_{2}.4.8.5.8
4.5.4.5_{2}.4.8
4.4.4.4.5.6_{2}
4.4.4.5.5.8
4.4.4.12.6_{2}.18

#MMJT_TO_anneal_parms 58 30.596701305 14.471493394 0.483320824 0.421131023 0.015604369 0.416850156 0.342207113 0.147217242 0.357990088 0.476617990 0.149278978 0.355245055 0.381458119 0.161630993 0.286059680 0.338244111 0.006994561 0.249406106 0.393783306 0.138997946 0.440045306 0.467753054 0.063923280 0.464991361 0.370423875 0.081761705 0.503797868 0.404687197 -0.076154225 0.427711887 0.325902465 0.407396245 0.386459972 0.161669322 0.368400972 0.296398854 0.092166449 0.365407554 0.504841878 0.364581714 0.433297923 0.165820902 0.299552945 0.449895911 0.108089059 0.321794126 0.348331465 0.332837019 0.365288775 0.065813481 0.281539326 0.245071472 0.345462790 0.072826007 0.253232092 0.383729376 0.397181620 0.122639631 0.223277861
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 0 4
# 4 7 4
# 4 0 5
# 5 26 5
# 5 35 5