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194_6_103167161 Dupes Run TOTOPOL

Structure Data

Name

194_6_103167161

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

23.167

UC volume (Å³)

6215.768

avg. TD₁₀

962

Lattice Parameters

16.201

27.346

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 62 88 122 171 229 281 329 390 469 553 631
VS T1	4.6.4.6.8_{3}.12_{6}
CS T2	1 4 10 21 37 59 89 123 158 199 249 307 375 451 525 597
VS T2	4.4.6.8.6.8_{3}
CS T3	1 4 9 18 35 61 90 116 145 187 241 302 369 443 526 618
VS T3	4.6.4.6.4.6
CS T4	1 4 9 17 30 51 83 123 162 194 225 271 341 428 515 588
VS T4	4.4.4.6.6.8
CS T5	1 4 11 23 39 61 88 118 156 207 268 330 387 444 516 612
VS T5	4.6.6.8_{4}.6.12
CS T6	1 4 9 17 32 59 96 134 170 212 270 344 421 490 556 633
VS T6	4.6.4.6.4.8

Topological Spheres data

D_i	D_f	D_sf
8.33	2.94	1.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103167161_bgbmin.cif
# energy = 0.215907
#FD = 23.17 T-atoms/1000 Angstroms^3

_cell_length_a           16.2009
_cell_length_b           16.2009
_cell_length_c           27.3455
_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 0.35792 0.46969 0.00124
O O_11_1 0.42271 0.42271 0.00000
O O_11_2 0.41756 0.58244 0.00292
O O_12_1 0.29843 0.43754 0.05031
O O_13_1 0.30195 0.44201 -0.04945
Si Si2 0.28594 0.39147 0.10366
O O_22_1 0.17639 0.35279 0.11909
O O_23_1 0.30606 0.30629 0.09822
O O_24_1 0.35956 0.46452 0.14552
Si Si3 0.38735 0.27837 0.10102
O O_33_1 0.33161 0.16580 0.10631
O O_35_1 0.46130 0.32445 0.14865
Si Si4 0.33774 0.49623 0.19914
O O_44_1 0.36755 0.46312 0.25000
O O_44_2 0.38922 0.61078 0.19919
O O_44_3 0.22567 0.45133 0.20169
Si Si5 0.43745 0.36583 0.19803
O O_55_1 0.46243 0.33086 0.25000
O O_55_2 0.51322 0.48678 0.19527
O O_56_1 0.31030 0.30613 0.19493
Si Si6 0.19787 0.19706 0.19415
O O_66_1 0.17284 0.17152 0.25000
O O_66_2 0.10187 0.20375 0.17490
O O_66_3 0.20133 0.10067 0.17381

_iza_sc_Energy_eV_TO2 = 0.215907

_iza_sc_FrameworkDensity = 23.166888

_iza_sc_avgTD10 = 961.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 35 61 90 116 145 187 241 302 369 443 526 618 
1 4 10 21 37 59 89 123 158 199 249 307 375 451 525 597 
1 4 11 23 39 61 88 118 156 207 268 330 387 444 516 612 
1 4 9 17 30 51 83 123 162 194 225 271 341 428 515 588 
1 4 10 22 40 62 88 122 171 229 281 329 390 469 553 631 
1 4 9 17 32 59 96 134 170 212 270 344 421 490 556 633

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.4.6.8.6.8_{3}
4.6.6.8_{4}.6.12
4.4.4.6.6.8
4.6.4.6.8_{3}.12_{6}
4.6.4.6.4.8

#MMJT_TO_anneal_parms 61 16.200899589 27.345501524 0.357916689 0.469686190 0.001240452 0.285944226 0.391465843 0.103661252 0.387352027 0.278373161 0.101017571 0.337742474 0.496231491 0.199136113 0.437450836 0.365829328 0.198026271 0.197873382 0.197061805 0.194154688 0.422706480 0.582437638 0.002924905 0.298428524 0.437540714 0.050310924 0.301954910 0.442012045 -0.049454175 0.352787039 0.119093757 0.306056773 0.306288570 0.098223472 0.359557194 0.464520615 0.145523274 0.165802927 0.106307015 0.461299330 0.324450264 0.148646787 0.367546914 0.463124888 0.610778939 0.199187833 0.451331585 0.201690216 0.462430122 0.330861295 0.486776118 0.195268145 0.310297126 0.306134814 0.194933515 0.172835770 0.171516482 0.203748514 0.174899381 0.100666822 0.173805377 0.215907496
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 37 2
# 2 0 4
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5