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194_6_103140379 Dupes Run TOTOPOL

Structure Data

Name

194_6_103140379

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

16.510

UC volume (Å³)

8722.139

avg. TD₁₀

638

Lattice Parameters

16.194

38.406

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 39 53 78 110 140 169 208 255 291 331 401
VS T1	4.4.4.12_{2}.6.6_{3}
CS T2	1 4 10 17 24 37 53 69 98 141 180 206 233 278 329 377
VS T2	4.8.4.12_{10}.6.12_{10}
CS T3	1 4 9 15 22 34 53 78 108 139 167 195 237 298 357 397
VS T3	4.6.4.6.4.8
CS T4	1 4 8 15 27 40 54 76 106 136 171 222 271 295 319 374
VS T4	4.4.4.4.6_{4}.8
CS T5	1 4 8 13 24 40 52 65 89 123 166 219 271 298 306 334
VS T5	4.4.4.6_{3}.4.8
CS T6	1 4 9 16 26 43 68 95 119 141 165 194 236 298 367 420
VS T6	4.4.4.6.6.12

Topological Spheres data

D_i	D_f	D_sf
10.15	6.04	5.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103140379_bgbmin.cif
# energy = 0.268407
#FD = 16.51 T-atoms/1000 Angstroms^3

_cell_length_a           16.1937
_cell_length_b           16.1937
_cell_length_c           38.4061
_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 0.36084 0.46940 0.01277
O O_11_1 0.42042 0.42042 0.00000
O O_11_2 0.41828 0.58172 0.00948
O O_12_1 0.30934 0.44477 0.05248
O O_13_1 0.43596 0.29906 0.02147
Si Si2 0.27409 0.36826 0.08469
O O_22_1 0.15469 0.30937 0.08269
O O_23_1 0.33407 0.31501 0.07364
O O_24_1 0.30843 0.40827 0.12650
Si Si3 0.44732 0.35899 0.05738
O O_33_1 0.52142 0.47858 0.05589
O O_35_1 0.50495 0.32937 0.08089
Si Si4 0.39912 0.41905 0.15207
O O_44_1 0.46996 0.53004 0.16275
O O_45_1 0.45263 0.38769 0.12843
O O_46_1 0.38037 0.34671 0.18619
Si Si5 0.50344 0.33129 0.12092
O O_55_1 0.61097 0.38903 0.13569
O O_55_2 0.44591 0.22296 0.13499
Si Si6 0.46598 0.33508 0.20911
O O_66_1 0.44444 0.34017 0.25000
O O_66_2 0.57335 0.42665 0.20101
O O_66_3 0.46195 0.23098 0.20279

_iza_sc_Energy_eV_TO2 = 0.268407

_iza_sc_FrameworkDensity = 16.509757

_iza_sc_avgTD10 = 637.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 24 40 52 65 89 123 166 219 271 298 306 334 
1 4 10 17 24 37 53 69 98 141 180 206 233 278 329 377 
1 4 8 15 27 40 54 76 106 136 171 222 271 295 319 374 
1 4 9 17 28 39 53 78 110 140 169 208 255 291 331 401 
1 4 9 15 22 34 53 78 108 139 167 195 237 298 357 397 
1 4 9 16 26 43 68 95 119 141 165 194 236 298 367 420

loop_
_iza_sc_VertexSymbols
4.4.4.6_{3}.4.8
4.8.4.12_{10}.6.12_{10}
4.4.4.4.6_{4}.8
4.4.4.12_{2}.6.6_{3}
4.6.4.6.4.8
4.4.4.6.6.12

#MMJT_TO_anneal_parms 60 16.193675959 38.406107483 0.360839952 0.469398068 0.012766847 0.274093952 0.368264475 0.084689598 0.447316821 0.358986326 0.057384961 0.399115383 0.419051364 0.152065286 0.503442363 0.331292672 0.120919278 0.465980458 0.335082286 0.209108761 0.420420628 0.581715234 0.009484923 0.309336393 0.444773665 0.052477399 0.435960125 0.299064531 0.021466561 0.309371953 0.082685348 0.334067153 0.315014588 0.073643697 0.308434543 0.408274587 0.126501386 0.478580072 0.055891453 0.504953419 0.329370261 0.080892620 0.530040705 0.162752593 0.452630297 0.387692105 0.128433638 0.380368857 0.346708258 0.186189213 0.389029859 0.135687947 0.222956311 0.134985299 0.444435419 0.340174013 0.426649933 0.201008967 0.230977289 0.202793131 0.268407348
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 34 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 37 5