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194_6_110317706 Dupes Run TOTOPOL

Structure Data

Name

194_6_110317706

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

24.289

UC volume (Å³)

5928.675

avg. TD₁₀

1053

Lattice Parameters

15.909

27.049

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 26 42 64 98 141 189 240 293 358 443 533 615 697
VS T1	6.6.6_{2}.8_{2}.6_{2}.8_{3}
CS T2	1 4 10 21 37 58 86 121 161 204 251 307 375 458 554 654
VS T2	4.6.4.8_{3}.6.6
CS T3	1 4 11 24 41 63 93 128 169 219 276 342 415 490 572 667
VS T3	4.6_{2}.6.6_{2}.6.8_{2}
CS T4	1 4 10 22 43 75 115 156 199 250 311 379 451 531 623 727
VS T4	4.6_{2}.4.8_{3}.6.6
CS T5	1 4 9 19 36 59 90 127 165 207 261 330 407 486 570 666
VS T5	4.4.4.6.8.8
CS T6	1 4 10 22 42 68 95 123 164 227 300 368 436 516 611 711
VS T6	4.6.4.6_{2}.8.12

Topological Spheres data

D_i	D_f	D_sf
7.21	2.74	1.53

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110317706_bgbmin.cif
# energy = 0.221144
#FD = 24.29 T-atoms/1000 Angstroms^3

_cell_length_a           15.9087
_cell_length_b           15.9087
_cell_length_c           27.0494
_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 0.20057 0.20103 0.06155
O O_11_1 0.19570 0.19570 0.00000
O O_11_2 0.09768 0.19536 0.07916
O O_11_3 0.20187 0.10094 0.07932
O O_12_1 0.30201 0.30808 0.08782
Si Si2 0.36775 0.43801 0.09444
O O_22_1 0.49002 0.50998 0.09000
O O_23_1 0.33857 0.46103 0.14879
O O_24_1 0.32847 0.47748 0.04943
Si Si3 0.29135 0.39443 0.19856
O O_33_1 0.33849 0.45302 0.25000
O O_33_2 0.17864 0.35728 0.19852
O O_35_1 0.29674 0.29624 0.19786
Si Si4 0.41785 0.30109 0.00268
O O_44_1 0.35051 0.35051 0.00000
O O_44_2 0.36391 0.18195 0.01014
O O_46_1 0.48292 0.35539 0.04939
Si Si5 0.39732 0.29927 0.19846
O O_55_1 0.45298 0.34883 0.25000
O O_55_2 0.37843 0.18922 0.19577
O O_56_1 0.45406 0.36578 0.15065
Si Si6 0.49923 0.33617 0.10565
O O_66_1 0.61296 0.38704 0.11576
O O_66_2 0.44688 0.22344 0.10791

_iza_sc_Energy_eV_TO2 = 0.221144

_iza_sc_FrameworkDensity = 24.288858

_iza_sc_avgTD10 = 1052.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 75 115 156 199 250 311 379 451 531 623 727 
1 4 12 26 42 64 98 141 189 240 293 358 443 533 615 697 
1 4 10 22 42 68 95 123 164 227 300 368 436 516 611 711 
1 4 11 24 41 63 93 128 169 219 276 342 415 490 572 667 
1 4 9 19 36 59 90 127 165 207 261 330 407 486 570 666 
1 4 10 21 37 58 86 121 161 204 251 307 375 458 554 654

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{3}.6.6
6.6.6_{2}.8_{2}.6_{2}.8_{3}
4.6.4.6_{2}.8.12
4.6_{2}.6.6_{2}.6.8_{2}
4.4.4.6.8.8
4.6.4.8_{3}.6.6

#MMJT_TO_anneal_parms 60 15.908655526 27.049410589 0.200571272 0.201034913 0.061545199 0.367751053 0.438007533 0.094442425 0.291347008 0.394427650 0.198561418 0.417849205 0.301089774 0.002680351 0.397323860 0.299265811 0.198457205 0.499230772 0.336173850 0.105650462 0.195704638 0.195357698 0.079161225 0.100935999 0.079318127 0.302009049 0.308078696 0.087817186 0.509979375 0.089995679 0.338573014 0.461032836 0.148793214 0.328469465 0.477476184 0.049429154 0.338488989 0.453022677 0.357281502 0.198518170 0.296740787 0.296236842 0.197863287 0.350509681 0.181954164 0.010141228 0.482920186 0.355390154 0.049386288 0.452982348 0.348830341 0.189217396 0.195774828 0.454059479 0.365781703 0.150650155 0.387038996 0.115761908 0.223437873 0.107905398 0.221144055
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 35 2
# 2 0 4
# 3 7 3
# 3 37 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 34 5
# 5 37 5