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194_6_100911079 Dupes Run TOTOPOL

Structure Data

Name

194_6_100911079

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

21.707

UC volume (Å³)

6633.795

avg. TD₁₀

980

Lattice Parameters

23.376

14.018

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 38 58 90 131 169 208 265 337 404 467 537 615
VS T1	4.7.4.8_{3}.6.8
CS T2	1 4 10 21 38 58 84 118 159 214 276 332 387 460 549 633
VS T2	4.5.4.8.5.8
CS T3	1 4 9 19 35 54 82 120 159 203 253 302 363 452 549 627
VS T3	4.4.4.5.8.8
CS T4	1 4 10 20 35 57 85 119 160 205 258 321 387 452 522 609
VS T4	4.4.5.6.8.8
CS T5	1 4 9 19 37 61 88 120 165 220 268 314 379 457 536 619
VS T5	4.4.4.8.6.8
CS T6	1 4 11 23 38 60 89 123 168 222 273 328 399 472 546 630
VS T6	4.7_{2}.5.6.8.8

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_100911079_bgbmin.cif
# energy = 0.313564
#FD = 21.71 T-atoms/1000 Angstroms^3

_cell_length_a           23.3763
_cell_length_b           23.3763
_cell_length_c           14.0178
_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 0.46818 0.40740 0.07662
O O_11_1 0.43799 0.43799 0.00000
O O_11_2 0.53110 0.46890 0.12937
O O_12_1 0.40922 0.36537 0.15132
O O_13_1 0.35749 0.49183 -0.03280
Si Si2 0.32904 0.32117 0.14120
O O_22_1 0.30127 0.29124 0.25000
O O_24_1 0.30187 0.37258 0.10738
O O_25_1 0.26469 0.31292 -0.05687
Si Si3 0.33427 0.53172 0.03824
O O_33_1 0.39127 0.60873 0.04307
O O_33_2 0.26358 0.52717 0.00679
O O_34_1 0.32762 0.49806 0.14194
Si Si4 0.27305 0.42009 0.14464
O O_44_1 0.25369 0.39637 0.25000
O O_44_2 0.20642 0.41285 0.09616
Si Si5 0.19320 0.26894 0.00000
O O_55_1 0.15329 0.30658 0.01378
O O_56_1 0.16074 0.20044 0.07172
O O_56_2 0.24045 0.17389 0.10727
Si Si6 0.16611 0.14424 0.13570
O O_66_1 0.15848 0.15248 0.25000
O O_66_2 0.12989 0.06495 0.10237

_iza_sc_Energy_eV_TO2 = 0.313564

_iza_sc_FrameworkDensity = 21.707142

_iza_sc_avgTD10 = 979.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 58 84 118 159 214 276 332 387 460 549 633 
1 4 11 23 38 60 89 123 168 222 273 328 399 472 546 630 
1 4 10 20 35 57 85 119 160 205 258 321 387 452 522 609 
1 4 9 19 35 54 82 120 159 203 253 302 363 452 549 627 
1 4 10 22 38 58 90 131 169 208 265 337 404 467 537 615 
1 4 9 19 37 61 88 120 165 220 268 314 379 457 536 619

loop_
_iza_sc_VertexSymbols
4.5.4.8.5.8
4.7_{2}.5.6.8.8
4.4.5.6.8.8
4.4.4.5.8.8
4.7.4.8_{3}.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 60 23.376270765 14.017764322 0.468177359 0.407399414 0.076621585 0.329040429 0.321174211 0.141200887 0.334273254 0.531723984 0.038237867 0.273051319 0.420087142 0.144640641 0.193204585 0.268942783 0.000000525 0.166106882 0.144239096 0.135701004 0.437985211 0.468902176 0.129370377 0.409216214 0.365367447 0.151316708 0.357488018 0.491827764 -0.032795955 0.301268203 0.291235489 0.301874481 0.372576457 0.107383215 0.264689611 0.312924392 -0.056869980 0.608726557 0.043067821 0.527165503 0.006792274 0.327623380 0.498056330 0.141935666 0.253685511 0.396366133 0.412846865 0.096159976 0.306581791 0.013781078 0.160742929 0.200444989 0.071723603 0.240449877 0.173888826 0.107272908 0.158484845 0.152475280 0.064945741 0.102368155 0.313563626
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 34 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 35 3
# 4 35 4
# 4 0 5
# 4 7 5
# 5 26 5
# 5 37 5