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194_6_110007996 Dupes Run TOTOPOL

Structure Data

Name

194_6_110007996

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

19.410

UC volume (Å³)

7418.781

avg. TD₁₀

781

Lattice Parameters

15.201

37.072

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 45 62 85 116 158 214 282 346 398 449 508
VS T1	4.6.4.8.4.8_{2}
CS T2	1 4 10 20 32 46 65 89 122 166 214 268 328 389 453 520
VS T2	4.6.4.8_{2}.6.8_{2}
CS T3	1 4 10 21 36 55 81 116 160 205 247 291 342 407 484 569
VS T3	4.4.6.8.6.8
CS T4	1 4 9 16 25 38 57 82 113 150 194 243 294 349 410 478
VS T4	4.4.4.6.6.6
CS T5	1 4 9 18 35 62 95 127 157 190 232 285 346 413 486 566
VS T5	4.4.4.8.6.8
CS T6	1 4 8 13 21 34 52 74 101 133 170 217 280 355 427 486
VS T6	4.4.4.6.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.90	3.49	3.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110007996_bgbmin.cif
# energy = 0.263533
#FD = 19.41 T-atoms/1000 Angstroms^3

_cell_length_a           15.2011
_cell_length_b           15.2011
_cell_length_c           37.0725
_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 0.20663 0.20858 0.04324
O O_11_1 0.19606 0.19606 0.00000
O O_11_2 0.09517 0.19035 0.05769
O O_11_3 0.22988 0.11494 0.05693
O O_12_1 0.30064 0.33692 0.05078
Si Si2 0.32995 0.43929 0.07914
O O_22_1 0.44784 0.55216 0.07315
O O_22_2 0.23003 0.46005 0.07914
O O_23_1 0.32621 0.37565 0.11713
Si Si3 0.40823 0.41307 0.14934
O O_33_1 0.50742 0.49258 0.12964
O O_34_1 0.37213 0.46155 0.17761
O O_35_1 0.44223 0.34137 0.17154
Si Si4 0.33722 0.48950 0.21291
O O_44_1 0.36929 0.45779 0.25000
O O_44_2 0.38955 0.61045 0.21282
O O_44_3 0.21703 0.43405 0.21167
Si Si5 0.39732 0.30015 0.21205
O O_55_1 0.45973 0.35616 0.25000
O O_55_2 0.37931 0.18965 0.21391
O O_56_1 0.28896 0.28781 0.21044
Si Si6 0.18614 0.18711 0.20846
O O_66_1 0.16053 0.16081 0.25000
O O_66_2 0.10346 0.20693 0.18878
O O_66_3 0.19412 0.09706 0.18792

_iza_sc_Energy_eV_TO2 = 0.263533

_iza_sc_FrameworkDensity = 19.410224

_iza_sc_avgTD10 = 779.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 35 62 95 127 157 190 232 285 346 413 486 566 
1 4 10 21 36 55 81 116 160 205 247 291 342 407 484 569 
1 4 10 20 32 46 65 89 122 166 214 268 328 389 453 520 
1 4 9 16 25 38 57 82 113 150 194 243 294 349 410 478 
1 4 9 18 31 45 62 85 116 158 214 282 346 398 449 508 
1 4 8 13 21 34 52 74 101 133 170 217 280 355 427 486

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.6.8.6.8
4.6.4.8_{2}.6.8_{2}
4.4.4.6.6.6
4.6.4.8.4.8_{2}
4.4.4.6.4.8_{2}

#MMJT_TO_anneal_parms 62 15.201083106 37.072532107 0.206629375 0.208578365 0.043241775 0.329954215 0.439293875 0.079135708 0.408233079 0.413072831 0.149341182 0.337217596 0.489501045 0.212906889 0.397320456 0.300149454 0.212052921 0.186137708 0.187107961 0.208459811 0.196061458 0.190349763 0.057687999 0.114939443 0.056927441 0.300643705 0.336921045 0.050779761 0.552164360 0.073154590 0.460050980 0.079137880 0.326209941 0.375654989 0.117129306 0.492578975 0.129637482 0.372131609 0.461552267 0.177611355 0.442230722 0.341373979 0.171543263 0.369292036 0.457789836 0.610445806 0.212819284 0.434052987 0.211668640 0.459726300 0.356163543 0.189654666 0.213905146 0.288958789 0.287811267 0.210442039 0.160530097 0.160808660 0.206926361 0.188782972 0.097058340 0.187915439 0.263532906
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5