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194_6_97521139 Dupes Run TOTOPOL

Structure Data

Name

194_6_97521139

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

16.766

UC volume (Å³)

8588.765

avg. TD₁₀

624

Lattice Parameters

19.299

26.626

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 27 40 58 82 106 134 171 216 260 300 351 417
VS T1	4.4.4.5.5.12
CS T2	1 4 10 16 22 36 54 75 102 137 176 209 246 288 339 409
VS T2	4.4.5_{2}.8.12_{4}.16_{2}
CS T3	1 4 8 14 24 35 49 73 104 138 172 206 243 282 341 419
VS T3	4.4.4.6_{2}.4.8
CS T4	1 4 10 18 29 44 64 86 109 142 181 222 270 320 367 413
VS T4	4.4.5.12.5.12
CS T5	1 4 7 10 17 29 45 65 90 119 152 192 234 278 333 396
VS T5	4.4.4.4.4.16_{2}
CS T6	1 4 9 15 23 36 52 72 98 129 167 209 248 289 339 393
VS T6	4.4.4.5_{2}.6_{2}.16_{2}

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_97521139_bgbmin.cif
# energy = 0.639088
#FD = 16.77 T-atoms/1000 Angstroms^3

_cell_length_a           19.2994
_cell_length_b           19.2994
_cell_length_c           26.6264
_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 0.38000 0.47125 0.00000
O O_11_1 0.42588 0.42588 0.00000
O O_11_2 0.42961 0.57039 0.00146
O O_12_1 0.28193 0.42125 -0.00482
O O_13_1 0.45608 0.39280 0.06439
Si Si2 0.22812 0.32206 0.00250
O O_22_1 0.28255 0.28255 0.00000
O O_22_2 0.14181 0.28361 -0.02713
O O_24_1 0.20981 0.29166 0.05837
Si Si3 0.41393 0.44371 0.09577
O O_33_1 0.46562 0.53438 0.08182
O O_34_1 0.32852 0.41118 0.08014
O O_35_1 0.39000 0.45440 0.15802
Si Si4 0.24838 0.34258 0.10321
O O_44_1 0.18612 0.37224 0.11764
O O_46_1 0.26005 0.28533 0.14607
Si Si5 0.31475 0.46833 0.19328
O O_55_1 0.34730 0.50569 0.25000
O O_55_2 0.25005 0.50009 0.17165
O O_56_1 0.25651 0.38076 0.20291
Si Si6 0.22106 0.29021 0.19884
O O_66_1 0.24647 0.26068 0.25000
O O_66_2 0.12446 0.24891 0.19436

_iza_sc_Energy_eV_TO2 = 0.639088

_iza_sc_FrameworkDensity = 16.766018

_iza_sc_avgTD10 = 622.667

loop_
_iza_sc_CoordinationSequence
1 4 9 16 27 40 58 82 106 134 171 216 260 300 351 417 
1 4 10 18 29 44 64 86 109 142 181 222 270 320 367 413 
1 4 10 16 22 36 54 75 102 137 176 209 246 288 339 409 
1 4 9 15 23 36 52 72 98 129 167 209 248 289 339 393 
1 4 8 14 24 35 49 73 104 138 172 206 243 282 341 419 
1 4 7 10 17 29 45 65 90 119 152 192 234 278 333 396

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.12
4.4.5.12.5.12
4.4.5_{2}.8.12_{4}.16_{2}
4.4.4.5_{2}.6_{2}.16_{2}
4.4.4.6_{2}.4.8
4.4.4.4.4.16_{2}

#MMJT_TO_anneal_parms 59 19.299449169 26.626378301 0.380004866 0.471253459 0.000000699 0.228120704 0.322064542 0.002504890 0.413932418 0.443709192 0.095774317 0.248383994 0.342580042 0.103213778 0.314748674 0.468326619 0.193284734 0.221056916 0.290209014 0.198844207 0.425878878 0.570385395 0.001458958 0.281934966 0.421253475 -0.004822226 0.456077845 0.392799767 0.064391525 0.282548839 0.283614419 -0.027128230 0.209811902 0.291662758 0.058366488 0.534376009 0.081816413 0.328523736 0.411179742 0.080141414 0.390000476 0.454398195 0.158024171 0.372237088 0.117635571 0.260047814 0.285328296 0.146067863 0.347302635 0.505687947 0.500093911 0.171646035 0.256514113 0.380762803 0.202911888 0.246472657 0.260682152 0.248911864 0.194360113 0.639088249
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 35 3
# 3 0 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5