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194_6_102166683 Dupes Run TOTOPOL

Structure Data

Name

194_6_102166683

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

17.885

UC volume (Å³)

8051.310

avg. TD₁₀

676

Lattice Parameters

18.055

28.521

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 24 40 61 83 107 139 176 213 257 309 364 418
VS T1	4.4.4.5_{2}.12.0
CS T2	1 4 8 14 24 39 59 81 107 142 183 225 270 319 368 419
VS T2	4.4.4.4.12.12
CS T3	1 4 10 18 29 46 66 89 118 153 192 231 272 321 374 423
VS T3	4.5_{2}.4.6.12.12
CS T4	1 4 11 21 32 47 67 90 118 152 191 231 272 320 367 420
VS T4	4.12_{6}.5.6.5.12
CS T5	1 4 8 13 20 31 50 77 105 129 159 204 254 303 359 420
VS T5	4.4.4.4.12.0
CS T6	1 4 9 16 27 43 63 83 107 140 176 211 252 306 363 417
VS T6	4.4.4.5.5.12

Topological Spheres data

D_i	D_f	D_sf
9.52	5.57	3.48

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102166683_bgbmin.cif
# energy = 0.293913
#FD = 17.89 T-atoms/1000 Angstroms^3

_cell_length_a           18.0546
_cell_length_b           18.0546
_cell_length_c           28.5207
_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 0.47562 0.37156 0.00002
O O_11_1 0.42677 0.42677 0.00000
O O_11_2 0.56941 0.43059 -0.02430
O O_12_1 0.49574 0.35441 0.05727
O O_13_1 0.28544 0.41273 0.03213
Si Si2 0.45565 0.39752 0.09334
O O_22_1 0.49971 0.50029 0.08009
O O_24_1 0.35953 0.32910 0.08217
O O_25_1 0.46033 0.39652 0.15065
Si Si3 0.22647 0.30677 0.03090
O O_33_1 0.27841 0.27841 0.00000
O O_33_2 0.13954 0.27908 0.00333
O O_34_1 0.20462 0.24462 0.07880
Si Si4 0.28347 0.23719 0.10266
O O_44_1 0.28786 0.14393 0.09368
O O_46_1 0.28138 0.25720 0.15731
Si Si5 0.48004 0.37794 0.20278
O O_55_1 0.44966 0.41020 0.25000
O O_55_2 0.58390 0.41610 0.20448
O O_56_1 0.42047 0.27931 0.20313
Si Si6 0.31584 0.23688 0.20362
O O_66_1 0.28690 0.26803 0.25000
O O_66_2 0.27021 0.13510 0.20449

_iza_sc_Energy_eV_TO2 = 0.293913

_iza_sc_FrameworkDensity = 17.885365

_iza_sc_avgTD10 = 674.500

loop_
_iza_sc_CoordinationSequence
1 4 9 16 27 43 63 83 107 140 176 211 252 306 363 417 
1 4 9 15 24 40 61 83 107 139 176 213 257 309 364 418 
1 4 11 21 32 47 67 90 118 152 191 231 272 320 367 420 
1 4 10 18 29 46 66 89 118 153 192 231 272 321 374 423 
1 4 8 13 20 31 50 77 105 129 159 204 254 303 359 420 
1 4 8 14 24 39 59 81 107 142 183 225 270 319 368 419

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.12
4.4.4.5_{2}.12.0
4.12_{6}.5.6.5.12
4.5_{2}.4.6.12.12
4.4.4.4.12.0
4.4.4.4.12.12

#MMJT_TO_anneal_parms 59 18.054558481 28.520707846 0.475616576 0.371557936 0.000021352 0.455651332 0.397518069 0.093337569 0.226473365 0.306770462 0.030896207 0.283471788 0.237188613 0.102657097 0.480036133 0.377939788 0.202776934 0.315837233 0.236876566 0.203619543 0.426768875 0.430587283 -0.024302318 0.495741260 0.354405139 0.057265590 0.285436764 0.412728314 0.032130148 0.500292491 0.080093159 0.359528376 0.329099758 0.082165573 0.460333236 0.396519403 0.150648173 0.278413950 0.279083833 0.003326676 0.204617060 0.244615367 0.078802570 0.143931148 0.093684075 0.281381661 0.257204326 0.157309038 0.449660702 0.410200386 0.416095443 0.204479101 0.420470223 0.279308670 0.203132365 0.286900104 0.268032805 0.135104422 0.204494296 0.293913328
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 35 2
# 2 0 3
# 3 37 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 37 5