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194_6_109419954 Dupes Run TOTOPOL

Structure Data

Name

194_6_109419954

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

24.859

UC volume (Å³)

5792.749

avg. TD₁₀

953

Lattice Parameters

17.608

21.575

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 57 85 116 152 199 256 315 377 447 518 593
VS T1	4.4.4.6.8.8_{2}
CS T2	1 4 9 16 27 47 78 117 158 198 240 292 361 439 515 589
VS T2	4.4.4.6_{2}.6.8
CS T3	1 4 10 22 41 65 92 126 171 220 271 329 392 456 529 621
VS T3	4.6.4.8.6.8_{2}
CS T4	1 4 9 16 26 41 65 101 144 189 236 289 348 412 486 574
VS T4	4.4.4.6.6.9_{2}
CS T5	1 4 11 23 41 66 96 131 169 219 278 332 395 473 549 628
VS T5	4.8.6.6_{3}.6_{3}.8_{2}
CS T6	1 4 10 21 39 63 92 127 167 208 258 322 392 468 544 618
VS T6	4.4.6.6.6.8

Topological Spheres data

D_i	D_f	D_sf
5.35	0.97	0.89

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109419954_bgbmin.cif
# energy = 0.145738
#FD = 24.86 T-atoms/1000 Angstroms^3

_cell_length_a           17.6077
_cell_length_b           17.6077
_cell_length_c           21.5749
_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 0.16266 0.16032 0.06074
O O_11_1 0.21604 0.21604 0.00000
O O_11_2 0.09562 0.19124 0.07049
O O_11_3 0.11277 0.05639 0.04855
O O_12_1 0.20948 0.18091 0.12581
Si Si2 0.20539 0.23379 0.18586
O O_22_1 0.18237 0.17689 0.25000
O O_22_2 0.13550 0.27101 0.17826
O O_23_1 0.30824 0.30772 0.18847
Si Si3 0.38757 0.28117 0.18507
O O_33_1 0.44040 0.31058 0.25000
O O_33_2 0.35096 0.17548 0.17613
O O_34_1 0.45472 0.33562 0.12867
Si Si4 0.44462 0.38047 0.06565
O O_44_1 0.51279 0.48721 0.06892
O O_45_1 0.33753 0.35381 0.06171
O O_45_2 0.34124 0.47295 -0.00636
Si Si5 0.30337 0.42488 0.06025
O O_55_1 0.19497 0.38993 0.06550
O O_56_1 0.35782 0.48442 0.11987
Si Si6 0.33735 0.50967 0.18732
O O_66_1 0.36653 0.47646 0.25000
O O_66_2 0.38478 0.61522 0.18855
O O_66_3 0.23363 0.46727 0.18928

_iza_sc_Energy_eV_TO2 = 0.145738

_iza_sc_FrameworkDensity = 24.858550

_iza_sc_avgTD10 = 951.667

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 41 65 101 144 189 236 289 348 412 486 574 
1 4 9 18 34 57 85 116 152 199 256 315 377 447 518 593 
1 4 10 22 41 65 92 126 171 220 271 329 392 456 529 621 
1 4 11 23 41 66 96 131 169 219 278 332 395 473 549 628 
1 4 10 21 39 63 92 127 167 208 258 322 392 468 544 618 
1 4 9 16 27 47 78 117 158 198 240 292 361 439 515 589

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.9_{2}
4.4.4.6.8.8_{2}
4.6.4.8.6.8_{2}
4.8.6.6_{3}.6_{3}.8_{2}
4.4.6.6.6.8
4.4.4.6_{2}.6.8

#MMJT_TO_anneal_parms 61 17.607749001 21.574879776 0.162659504 0.160321527 0.060741637 0.205387489 0.233787012 0.185863904 0.387565562 0.281168451 0.185065570 0.444615364 0.380474429 0.065650186 0.303372012 0.424884912 0.060254572 0.337347536 0.509671729 0.187322717 0.216042695 0.191238749 0.070492826 0.056386702 0.048547807 0.209478228 0.180905504 0.125807059 0.182370432 0.176894425 0.271007567 0.178263734 0.308236490 0.307721102 0.188466252 0.440400388 0.310580746 0.175481106 0.176127029 0.454724947 0.335615494 0.128667792 0.487210720 0.068920168 0.337530996 0.353805476 0.061712449 0.341243551 0.472946723 -0.006363388 0.389933387 0.065500185 0.357824608 0.484421217 0.119866210 0.366534748 0.476456883 0.615224672 0.188549163 0.467268277 0.189280307 0.145738101
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 35 1
# 1 0 2
# 2 26 2
# 2 37 2
# 2 0 3
# 3 34 3
# 3 0 4
# 3 7 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5