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194_6_104546306 Dupes Run TOTOPOL

Structure Data

Name

194_6_104546306

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

16.868

UC volume (Å³)

8537.068

avg. TD₁₀

730

Lattice Parameters

24.406

16.549

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 28 45 63 86 119 154 195 244 294 345 399 458
VS T1	4.4.5.6.5.8
CS T2	1 4 11 22 34 49 70 94 120 155 201 258 319 366 409 466
VS T2	4.5_{2}.6.6.6.8
CS T3	1 4 10 17 30 46 64 88 118 156 189 229 277 342 415 472
VS T3	4.5.4.5.6_{2}.12_{2}
CS T4	1 4 10 18 27 42 64 92 119 148 189 234 276 328 392 466
VS T4	4.6.4.8.5.8
CS T5	1 4 11 20 32 50 69 88 114 154 205 257 312 368 423 471
VS T5	4.5.5.6.5.8
CS T6	1 4 8 16 29 44 62 86 119 156 182 204 245 311 392 474
VS T6	4.4.4.8.4.12_{3}

Topological Spheres data

D_i	D_f	D_sf
9.48	7.21	3.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_104546306_bgbmin.cif
# energy = 0.115443
#FD = 16.87 T-atoms/1000 Angstroms^3

_cell_length_a           24.4060
_cell_length_b           24.4060
_cell_length_c           16.5495
_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 0.39829 0.47560 0.00000
O O_11_1 0.43558 0.43558 0.00000
O O_11_2 0.44980 0.55020 0.00720
O O_12_1 0.34961 0.45512 0.08077
O O_13_1 0.36068 0.46355 -0.08733
Si Si2 0.31318 0.37909 0.09612
O O_23_1 0.36163 0.35937 0.13410
O O_24_1 0.25031 0.34674 0.15045
O O_25_1 0.28840 0.35346 0.00766
Si Si3 0.40573 0.32954 0.15412
O O_33_1 0.42910 0.34319 0.25000
O O_35_1 0.36273 0.25272 0.13786
Si Si4 0.19382 0.27113 0.15743
O O_44_1 0.17964 0.25623 0.25000
O O_44_2 0.13024 0.26047 0.11335
O O_46_1 0.20962 0.21674 0.12983
Si Si5 0.33987 0.22758 0.04536
O O_55_1 0.37194 0.18597 0.01325
O O_56_1 0.26615 0.18539 0.03589
Si Si6 0.19904 0.15866 0.07206
O O_66_1 0.14962 0.14962 0.00000
O O_66_2 0.18048 0.09024 0.11545

_iza_sc_Energy_eV_TO2 = 0.115443

_iza_sc_FrameworkDensity = 16.867644

_iza_sc_avgTD10 = 729.333

loop_
_iza_sc_CoordinationSequence
1 4 8 16 29 44 62 86 119 156 182 204 245 311 392 474 
1 4 10 17 30 46 64 88 118 156 189 229 277 342 415 472 
1 4 10 18 27 42 64 92 119 148 189 234 276 328 392 466 
1 4 11 22 34 49 70 94 120 155 201 258 319 366 409 466 
1 4 10 18 28 45 63 86 119 154 195 244 294 345 399 458 
1 4 11 20 32 50 69 88 114 154 205 257 312 368 423 471

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12_{3}
4.5.4.5.6_{2}.12_{2}
4.6.4.8.5.8
4.5_{2}.6.6.6.8
4.4.5.6.5.8
4.5.5.6.5.8

#MMJT_TO_anneal_parms 58 24.405981319 16.549500061 0.398291114 0.475598503 0.000000117 0.313180046 0.379088142 0.096122977 0.405728767 0.329544973 0.154115322 0.193816185 0.271125157 0.157428775 0.339869845 0.227577559 0.045356084 0.199036776 0.158660233 0.072061202 0.435582341 0.550195772 0.007196965 0.349614348 0.455119310 0.080771891 0.360680031 0.463551749 -0.087332293 0.361628765 0.359365732 0.134100619 0.250310824 0.346742609 0.150452344 0.288398507 0.353462477 0.007662216 0.429104491 0.343186058 0.362728002 0.252716458 0.137859855 0.179641795 0.256227428 0.260472461 0.113348191 0.209620104 0.216741574 0.129828920 0.185967566 0.013254660 0.266150807 0.185392784 0.035892661 0.149616676 0.090241554 0.115454579 0.115442663
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 0 2
# 1 0 3
# 1 7 4
# 2 26 2
# 2 0 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 37 4
# 4 0 5
# 5 7 5
# 5 37 5