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194_6_100943468 Dupes Run TOTOPOL

Structure Data

Name

194_6_100943468

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

14.919

UC volume (Å³)

9651.839

avg. TD₁₀

669

Lattice Parameters

27.272

14.985

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 46 65 83 107 137 169 211 259 302 347 405
VS T1	4.4.4.8_{3}.8_{2}.12
CS T2	1 4 10 20 34 49 66 88 113 142 181 225 267 315 369 424
VS T2	4.8.4.8.5.24_{486}
CS T3	1 4 9 15 28 41 59 80 111 142 171 205 249 302 353 410
VS T3	4.4.4.5.5.8_{2}
CS T4	1 4 9 13 21 39 57 81 109 131 159 192 234 292 346 392
VS T4	4.4.4.5_{3}.5.8
CS T5	1 4 11 20 30 44 63 89 120 148 171 205 259 319 374 419
VS T5	4.8.5_{2}.8.5_{2}.8_{4}
CS T6	1 4 10 15 25 39 55 84 114 138 164 192 232 293 357 405
VS T6	4.5.4.5_{3}.5.8

Topological Spheres data

D_i	D_f	D_sf
15.44	14.89	2.63

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100943468_bgbmin.cif
# energy = 0.239090
#FD = 14.92 T-atoms/1000 Angstroms^3

_cell_length_a           27.2721
_cell_length_b           27.2721
_cell_length_c           14.9845
_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 0.47828 0.42180 0.06202
O O_11_1 0.44982 0.44982 0.00000
O O_11_2 0.53226 0.46774 0.11486
O O_12_1 0.44083 0.37503 0.13405
O O_13_1 0.49796 0.39511 -0.01332
Si Si2 0.39561 0.31099 0.14998
O O_22_1 0.40495 0.29272 0.25000
O O_24_1 0.33235 0.30927 0.14800
O O_25_1 0.40905 0.27710 0.07062
Si Si3 0.40961 0.48918 0.11477
O O_33_1 0.47659 0.52341 0.13470
O O_34_1 0.38149 0.42368 0.14349
O O_36_1 0.38451 0.51690 0.16821
Si Si4 0.33620 0.36513 0.09637
O O_44_1 0.35726 0.35726 0.00000
O O_45_1 0.27890 0.37226 0.09107
Si Si5 0.26514 0.41796 0.03460
O O_55_1 0.19730 0.39460 0.04274
O O_56_1 0.29912 0.48910 0.07544
Si Si6 0.34658 0.54132 0.14968
O O_66_1 0.32063 0.54175 0.25000
O O_66_2 0.39236 0.60764 0.11328

_iza_sc_Energy_eV_TO2 = 0.239090

_iza_sc_FrameworkDensity = 14.919463

_iza_sc_avgTD10 = 668.333

loop_
_iza_sc_CoordinationSequence
1 4 10 15 25 39 55 84 114 138 164 192 232 293 357 405 
1 4 11 20 30 44 63 89 120 148 171 205 259 319 374 419 
1 4 9 13 21 39 57 81 109 131 159 192 234 292 346 392 
1 4 9 15 28 41 59 80 111 142 171 205 249 302 353 410 
1 4 10 20 34 49 66 88 113 142 181 225 267 315 369 424 
1 4 9 17 29 46 65 83 107 137 169 211 259 302 347 405

loop_
_iza_sc_VertexSymbols
4.5.4.5_{3}.5.8
4.8.5_{2}.8.5_{2}.8_{4}
4.4.4.5_{3}.5.8
4.4.4.5.5.8_{2}
4.8.4.8.5.24_{486}
4.4.4.8_{3}.8_{2}.12

#MMJT_TO_anneal_parms 58 27.272118774 14.984453865 0.478281444 0.421799931 0.062020540 0.395611397 0.310987118 0.149975099 0.409609437 0.489180466 0.114769103 0.336197062 0.365133718 0.096370223 0.265135685 0.417955020 0.034600680 0.346577635 0.541319327 0.149681839 0.449815617 0.467740211 0.114856385 0.440829799 0.375026868 0.134046702 0.497955153 0.395110926 -0.013319946 0.404951523 0.292723419 0.332345789 0.309265875 0.148002677 0.409050670 0.277104532 0.070623437 0.523412755 0.134699692 0.381491986 0.423675086 0.143493198 0.384514570 0.516898424 0.168208368 0.357256792 0.278897349 0.372259814 0.091073894 0.394603705 0.042742780 0.299115668 0.489103017 0.075435662 0.320626663 0.541747963 0.607636268 0.113277428 0.239090030
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 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 0 3
# 2 0 5
# 3 7 3
# 3 0 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5