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194_6_101366608 Dupes Run TOTOPOL

Structure Data

Name

194_6_101366608

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

19.991

UC volume (Å³)

7203.252

avg. TD₁₀

828

Lattice Parameters

20.162

20.462

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 75 104 138 176 219 263 313 377 446 517
VS T1	4.4.4.8_{3}.6_{2}.10
CS T2	1 4 10 22 39 57 79 107 139 178 225 279 340 401 460 532
VS T2	4.8.4.8_{3}.8.12_{6}
CS T3	1 4 8 12 19 35 61 91 121 156 201 249 291 332 385 455
VS T3	4.4.4.6.4.6_{2}
CS T4	1 4 7 12 24 41 65 100 140 182 228 278 330 382 441 517
VS T4	4.4.4.4.4.8_{2}
CS T5	1 4 9 16 27 47 78 117 158 197 239 289 347 412 486 570
VS T5	4.6.4.8.4.10_{3}
CS T6	1 4 9 18 34 55 77 104 141 187 239 291 346 413 485 552
VS T6	4.8.4.8.4.8_{3}

Topological Spheres data

D_i	D_f	D_sf
6.62	3.09	2.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101366608_bgbmin.cif
# energy = 0.273202
#FD = 19.99 T-atoms/1000 Angstroms^3

_cell_length_a           20.1615
_cell_length_b           20.1615
_cell_length_c           20.4622
_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 0.39169 0.46580 0.00000
O O_11_1 0.38217 0.38217 0.00000
O O_11_2 0.46966 0.53034 0.03430
O O_12_1 0.32058 0.47546 0.02641
O O_13_1 0.39900 0.47080 -0.07819
Si Si2 0.33275 0.50284 0.10299
O O_22_1 0.40640 0.59360 0.10927
O O_22_2 0.24717 0.49435 0.12670
O O_23_1 0.36012 0.43884 0.13535
Si Si3 0.43697 0.42012 0.14276
O O_33_1 0.50534 0.49466 0.17641
O O_34_1 0.42380 0.34967 0.18878
Si Si4 0.37148 0.25854 0.18336
O O_44_1 0.31650 0.23263 0.25000
O O_44_2 0.41600 0.20800 0.18075
O O_45_1 0.33622 0.25708 0.11106
Si Si5 0.27560 0.20976 0.05619
O O_55_1 0.25779 0.25779 0.00000
O O_55_2 0.29356 0.14678 0.02373
O O_56_1 0.20734 0.16973 0.10299
Si Si6 0.12636 0.12849 0.07852
O O_66_1 0.12739 0.12739 0.00000
O O_66_2 0.08742 0.17485 0.10570
O O_66_3 0.08666 0.04333 0.10753

_iza_sc_Energy_eV_TO2 = 0.273202

_iza_sc_FrameworkDensity = 19.991001

_iza_sc_avgTD10 = 826.500

loop_
_iza_sc_CoordinationSequence
1 4 7 12 24 41 65 100 140 182 228 278 330 382 441 517 
1 4 9 16 27 47 78 117 158 197 239 289 347 412 486 570 
1 4 9 18 34 55 77 104 141 187 239 291 346 413 485 552 
1 4 10 22 39 57 79 107 139 178 225 279 340 401 460 532 
1 4 9 17 30 50 75 104 138 176 219 263 313 377 446 517 
1 4 8 12 19 35 61 91 121 156 201 249 291 332 385 455

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.8_{2}
4.6.4.8.4.10_{3}
4.8.4.8.4.8_{3}
4.8.4.8_{3}.8.12_{6}
4.4.4.8_{3}.6_{2}.10
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 59 20.161475233 20.462217573 0.391693965 0.465802462 0.000000026 0.332752230 0.502841498 0.102992215 0.436972595 0.420121286 0.142760678 0.371484203 0.258540609 0.183357409 0.275601806 0.209763925 0.056187926 0.126356315 0.128486272 0.078516135 0.382168243 0.530337516 0.034301649 0.320581138 0.475459212 0.026407698 0.399002253 0.470799791 -0.078187445 0.593596765 0.109266155 0.494349915 0.126696599 0.360121223 0.438835843 0.135348521 0.494660132 0.176414647 0.423799968 0.349669840 0.188779882 0.316503220 0.232629394 0.208001797 0.180747322 0.336223761 0.257077582 0.111058993 0.257794004 0.146777626 0.023728711 0.207344050 0.169731834 0.102994623 0.127387219 0.174849081 0.105695203 0.043331973 0.107530818 0.273201755
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5