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194_6_134584404 Dupes Run TOTOPOL

Structure Data

Name

194_6_134584404

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

23.996

UC volume (Å³)

6000.914

avg. TD₁₀

1032

Lattice Parameters

16.947

24.128

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 43 64 91 132 177 228 275 349 415 478 550 643
VS T1	5.6.5.6.6_{2}.8_{4}
CS T2	1 4 8 13 24 46 76 109 147 197 260 327 389 451 526 615
VS T2	4.4.4.4.6.10
CS T3	1 4 10 21 37 58 85 122 171 228 288 345 409 487 574 660
VS T3	4.6_{2}.4.8_{3}.6.10
CS T4	1 4 11 23 42 71 105 141 180 227 282 342 412 489 564 635
VS T4	4.6_{2}.5.6.6.8
CS T5	1 4 11 23 42 70 103 138 178 228 284 340 403 480 564 647
VS T5	4.6_{2}.5.6.6.8
CS T6	1 4 9 20 41 68 100 141 184 221 268 336 406 469 545 640
VS T6	4.5.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
5.77	1.11	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_134584404_bgbmin.cif
# energy = 0.083179
#FD = 24.00 T-atoms/1000 Angstroms^3

_cell_length_a           16.9465
_cell_length_b           16.9465
_cell_length_c           24.1283
_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 0.31113 0.39176 0.02193
O O_11_1 0.40680 0.40680 0.00000
O O_12_1 0.32645 0.46661 0.06924
O O_13_1 0.23977 0.28457 0.04455
O O_14_1 0.28375 0.41549 -0.03666
Si Si2 0.33197 0.48248 0.13602
O O_22_1 0.42007 0.57993 0.15111
O O_22_2 0.24093 0.48186 0.15711
O O_25_1 0.33937 0.40128 0.16743
Si Si3 0.18503 0.18293 0.07640
O O_33_1 0.07649 0.15298 0.08089
O O_33_2 0.19607 0.09804 0.04897
O O_36_1 0.23002 0.20075 0.13813
Si Si4 0.48995 0.32922 0.08638
O O_44_1 0.56506 0.43494 0.07243
O O_44_2 0.54104 0.27052 0.09330
O O_45_1 0.43752 0.32327 0.14412
Si Si5 0.42318 0.38788 0.18782
O O_55_1 0.40448 0.34494 0.25000
O O_55_2 0.51411 0.48589 0.18901
Si Si6 0.17036 0.16617 0.19366
O O_66_1 0.23122 0.19835 0.25000
O O_66_2 0.10407 0.20815 0.19388
O O_66_3 0.11200 0.05600 0.19210

_iza_sc_Energy_eV_TO2 = 0.083179

_iza_sc_FrameworkDensity = 23.996241

_iza_sc_avgTD10 = 1031.333

loop_
_iza_sc_CoordinationSequence
1 4 12 25 43 64 91 132 177 228 275 349 415 478 550 643 
1 4 11 23 42 70 103 138 178 228 284 340 403 480 564 647 
1 4 10 21 37 58 85 122 171 228 288 345 409 487 574 660 
1 4 11 23 42 71 105 141 180 227 282 342 412 489 564 635 
1 4 9 20 41 68 100 141 184 221 268 336 406 469 545 640 
1 4 8 13 24 46 76 109 147 197 260 327 389 451 526 615

loop_
_iza_sc_VertexSymbols
5.6.5.6.6_{2}.8_{4}
4.6_{2}.5.6.6.8
4.6_{2}.4.8_{3}.6.10
4.6_{2}.5.6.6.8
4.5.4.8.4.8
4.4.4.4.6.10

#MMJT_TO_anneal_parms 61 16.946529909 24.128319830 0.311132705 0.391756000 0.021930257 0.331967511 0.482478212 0.136016711 0.185034218 0.182932998 0.076397914 0.489947457 0.329221961 0.086378224 0.423182358 0.387884590 0.187822438 0.170363942 0.166170755 0.193660009 0.406800147 0.326445036 0.466608579 0.069237472 0.239773093 0.284573465 0.044550872 0.283748673 0.415486851 -0.036662122 0.579925553 0.151110762 0.481862617 0.157106904 0.339373543 0.401281534 0.167433159 0.152980895 0.080893901 0.098037296 0.048972166 0.230018771 0.200753462 0.138130010 0.434940254 0.072425200 0.270520473 0.093302603 0.437523279 0.323270291 0.144122637 0.404476265 0.344935040 0.485891797 0.189010086 0.231224958 0.198346904 0.208148767 0.193881838 0.055999743 0.192096884 0.083178507
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 0 1
# 0 0 2
# 0 7 3
# 1 34 1
# 1 35 1
# 1 0 4
# 2 35 2
# 2 37 2
# 2 0 5
# 3 34 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 34 4
# 5 26 5
# 5 35 5
# 5 37 5