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194_6_101429764 Dupes Run TOTOPOL

Structure Data

Name

194_6_101429764

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

17.854

UC volume (Å³)

8065.353

avg. TD₁₀

827

Lattice Parameters

15.988

36.434

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 46 68 95 130 174 226 281 331 378 433 505
VS T1	4.4.4.6_{2}.6.6
CS T2	1 4 10 20 33 52 79 109 142 181 225 275 331 391 459 541
VS T2	4.6.4.6_{3}.10.10
CS T3	1 4 10 20 33 49 69 95 130 172 218 268 321 378 440 509
VS T3	4.6.4.6.6.6_{2}
CS T4	1 4 9 17 31 53 81 111 140 171 212 266 327 387 449 524
VS T4	4.4.4.6.6.12_{4}
CS T5	1 4 10 19 30 45 65 89 120 161 210 264 319 371 424 488
VS T5	4.4.6.6.6_{2}.10
CS T6	1 4 11 22 36 55 80 114 155 197 239 284 341 410 481 547
VS T6	4.6.6.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
8.46	6.22	1.84

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101429764_bgbmin.cif
# energy = 0.292699
#FD = 17.85 T-atoms/1000 Angstroms^3

_cell_length_a           15.9880
_cell_length_b           15.9880
_cell_length_c           36.4338
_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 0.37306 0.47585 0.01995
O O_11_1 0.42528 0.42528 0.00000
O O_11_2 0.41420 0.58580 0.00995
O O_12_1 0.34059 0.45498 0.06261
O O_13_1 0.28796 0.42401 -0.00525
Si Si2 0.33294 0.46198 0.10682
O O_22_1 0.44242 0.55758 0.11985
O O_22_2 0.24110 0.48221 0.11481
O O_24_1 0.29966 0.34407 0.12306
Si Si3 0.33149 0.25104 0.02899
O O_33_1 0.26038 0.26038 0.00000
O O_33_2 0.28210 0.14105 0.04036
O O_35_1 0.37537 0.31456 0.06577
Si Si4 0.32444 0.25621 0.14048
O O_44_1 0.28355 0.14178 0.12370
O O_45_1 0.44072 0.31037 0.13483
O O_46_1 0.29105 0.24460 0.18358
Si Si5 0.47038 0.32932 0.09070
O O_55_1 0.56180 0.43820 0.08503
O O_55_2 0.50020 0.25010 0.07772
Si Si6 0.18978 0.18986 0.20780
O O_66_1 0.21496 0.22593 0.25000
O O_66_2 0.10675 0.21350 0.19285
O O_66_3 0.14802 0.07401 0.20636

_iza_sc_Energy_eV_TO2 = 0.292699

_iza_sc_FrameworkDensity = 17.854223

_iza_sc_avgTD10 = 825.667

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 46 68 95 130 174 226 281 331 378 433 505 
1 4 11 22 36 55 80 114 155 197 239 284 341 410 481 547 
1 4 10 19 30 45 65 89 120 161 210 264 319 371 424 488 
1 4 10 20 33 52 79 109 142 181 225 275 331 391 459 541 
1 4 10 20 33 49 69 95 130 172 218 268 321 378 440 509 
1 4 9 17 31 53 81 111 140 171 212 266 327 387 449 524

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.6.6
4.6.6.6.6.6_{2}
4.4.6.6.6_{2}.10
4.6.4.6_{3}.10.10
4.6.4.6.6.6_{2}
4.4.4.6.6.12_{4}

#MMJT_TO_anneal_parms 60 15.987968867 36.433787660 0.373061528 0.475854409 0.019951891 0.332937320 0.461976428 0.106820355 0.331485429 0.251042477 0.028986880 0.324441139 0.256213868 0.140481760 0.470375308 0.329315798 0.090700416 0.189775320 0.189860475 0.207795917 0.425283926 0.585799434 0.009954280 0.340586847 0.454979500 0.062612365 0.287955325 0.424014930 -0.005248863 0.557580171 0.119852731 0.482209069 0.114805677 0.299655342 0.344074585 0.123063967 0.260377390 0.141048365 0.040361845 0.375372419 0.314559760 0.065768654 0.141776301 0.123696798 0.440717837 0.310372221 0.134829798 0.291050485 0.244602468 0.183575878 0.438202124 0.085031993 0.250098711 0.077723461 0.214961297 0.225925673 0.213499023 0.192846438 0.074009832 0.206362589 0.292698895
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 7 2
# 2 37 2
# 2 0 4
# 3 37 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5