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194_6_100374586 Dupes Run TOTOPOL

Structure Data

Name

194_6_100374586

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

20.033

UC volume (Å³)

7188.200

avg. TD₁₀

822

Lattice Parameters

23.167

15.465

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 46 69 96 126 166 229 316 406 474 515 548
VS T1	4.6.4.6.4.8
CS T2	1 4 9 16 29 50 72 102 138 171 208 251 310 393 479 556
VS T2	4.4.4.5.5.8
CS T3	1 4 12 24 39 56 75 100 135 187 250 317 381 446 503 552
VS T3	5.6.5.8.5.8
CS T4	1 4 10 19 34 53 71 94 128 171 224 292 369 443 505 552
VS T4	4.5_{2}.4.6.8_{2}.0
CS T5	1 4 10 19 35 54 74 104 138 176 219 270 337 412 490 564
VS T5	4.5.4.8.5.8
CS T6	1 4 9 16 28 49 79 112 140 169 200 235 287 363 462 575
VS T6	4.5.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
8.52	6.35	2.88

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100374586_bgbmin.cif
# energy = 0.271694
#FD = 20.03 T-atoms/1000 Angstroms^3

_cell_length_a           23.1667
_cell_length_b           23.1667
_cell_length_c           15.4654
_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 0.39559 0.47725 0.00589
O O_11_1 0.44103 0.44103 0.00000
O O_11_2 0.44534 0.55466 0.03589
O O_12_1 0.34098 0.43348 0.07998
O O_13_1 0.35407 0.47648 -0.08350
Si Si2 0.34561 0.38976 0.16103
O O_22_1 0.34340 0.42413 0.25000
O O_23_1 0.40818 0.38426 0.15636
O O_24_1 0.29509 0.31162 0.16338
Si Si3 0.41037 0.31579 0.14507
O O_33_1 0.41774 0.29483 0.25000
O O_35_1 0.25577 0.35279 -0.07822
Si Si4 0.22155 0.28139 0.16063
O O_44_1 0.20190 0.29825 0.25000
O O_45_1 0.21826 0.32629 0.08950
O O_46_1 0.18223 0.20127 0.14223
Si Si5 0.21261 0.29542 0.00000
O O_55_1 0.24286 0.24286 0.00000
O O_55_2 0.13123 0.26246 -0.02221
Si Si6 0.12446 0.12494 0.14912
O O_66_1 0.11016 0.11017 0.25000
O O_66_2 0.05767 0.11533 0.10196
O O_66_3 0.14574 0.07287 0.10985

_iza_sc_Energy_eV_TO2 = 0.271694

_iza_sc_FrameworkDensity = 20.032875

_iza_sc_avgTD10 = 820.833

loop_
_iza_sc_CoordinationSequence
1 4 9 16 28 49 79 112 140 169 200 235 287 363 462 575 
1 4 9 16 29 50 72 102 138 171 208 251 310 393 479 556 
1 4 10 19 35 54 74 104 138 176 219 270 337 412 490 564 
1 4 10 19 34 53 71 94 128 171 224 292 369 443 505 552 
1 4 12 24 39 56 75 100 135 187 250 317 381 446 503 552 
1 4 9 17 29 46 69 96 126 166 229 316 406 474 515 548

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.4.4.5.5.8
4.5.4.8.5.8
4.5_{2}.4.6.8_{2}.0
5.6.5.8.5.8
4.6.4.6.4.8

#MMJT_TO_anneal_parms 59 23.166663953 15.465414987 0.395594246 0.477253724 0.005894232 0.345607904 0.389760977 0.161033801 0.410371048 0.315785918 0.145068961 0.221546284 0.281385157 0.160634964 0.212611760 0.295422120 0.000000916 0.124464418 0.124941937 0.149122875 0.441026622 0.554664358 0.035888809 0.340976893 0.433475201 0.079984879 0.354073005 0.476482732 -0.083499279 0.343403257 0.424133743 0.408175256 0.384262419 0.156363601 0.295086222 0.311618302 0.163379845 0.417744582 0.294830480 0.255765956 0.352789628 -0.078219645 0.201904695 0.298245182 0.218258232 0.326287049 0.089499951 0.182233038 0.201268119 0.142229881 0.242864867 0.262462386 -0.022210929 0.110158086 0.110174017 0.115331645 0.101958502 0.072869184 0.109852796 0.271694282
# 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 2
# 1 0 3
# 2 26 2
# 2 7 4
# 3 26 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
# 5 26 5
# 5 35 5
# 5 37 5