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194_6_102084617 Dupes Run TOTOPOL

Structure Data

Name

194_6_102084617

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

18.423

UC volume (Å³)

7816.275

avg. TD₁₀

763

Lattice Parameters

21.275

19.941

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 53 73 100 134 165 194 237 293 348 404 470
VS T1	4.4.6_{2}.8.6_{2}.8
CS T2	1 4 10 17 30 50 72 97 127 163 200 239 288 343 396 449
VS T2	4.4.6.6_{4}.6_{2}.6_{2}
CS T3	1 4 10 19 33 55 78 100 127 158 195 238 288 352 418 474
VS T3	4.6_{2}.4.8.6_{2}.6_{3}
CS T4	1 4 9 16 26 42 65 92 122 158 203 250 288 326 375 433
VS T4	4.4.4.8.6_{2}.10_{5}
CS T5	1 4 9 17 29 43 59 86 129 178 218 247 279 322 375 436
VS T5	4.4.4.10_{13}.6.8
CS T6	1 4 8 13 23 41 63 88 121 159 196 237 285 332 379 431
VS T6	4.4.4.6_{2}.4.6_{3}

Topological Spheres data

D_i	D_f	D_sf
9.31	5.02	2.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102084617_bgbmin.cif
# energy = 0.216788
#FD = 18.42 T-atoms/1000 Angstroms^3

_cell_length_a           21.2748
_cell_length_b           21.2748
_cell_length_c           19.9406
_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 0.38982 0.47896 0.00000
O O_11_1 0.43651 0.43651 0.00000
O O_11_2 0.43893 0.56107 -0.02033
O O_12_1 0.35760 0.47636 0.06780
O O_13_1 0.32591 0.44923 -0.05562
Si Si2 0.39470 0.45476 0.12251
O O_22_1 0.48432 0.51568 0.12520
O O_23_1 0.36622 0.36650 0.10725
O O_24_1 0.35224 0.46319 0.18279
Si Si3 0.36681 0.29322 0.07741
O O_35_1 0.34684 0.23694 0.14052
O O_36_1 0.25346 0.32280 -0.00681
Si Si4 0.33333 0.52902 0.17479
O O_44_1 0.33287 0.55066 0.25000
O O_44_2 0.39909 0.60091 0.13813
O O_44_3 0.25245 0.50490 0.14357
Si Si5 0.26424 0.20161 0.16841
O O_55_1 0.26332 0.21891 0.25000
O O_55_2 0.22614 0.11307 0.15668
O O_56_1 0.23032 0.24242 0.11841
Si Si6 0.20028 0.25251 0.04216
O O_66_1 0.17994 0.17994 0.00000
O O_66_2 0.12743 0.25487 0.05593

_iza_sc_Energy_eV_TO2 = 0.216788

_iza_sc_FrameworkDensity = 18.423102

_iza_sc_avgTD10 = 761.667

loop_
_iza_sc_CoordinationSequence
1 4 8 13 23 41 63 88 121 159 196 237 285 332 379 431 
1 4 9 16 26 42 65 92 122 158 203 250 288 326 375 433 
1 4 10 17 30 50 72 97 127 163 200 239 288 343 396 449 
1 4 9 17 29 43 59 86 129 178 218 247 279 322 375 436 
1 4 10 21 36 53 73 100 134 165 194 237 293 348 404 470 
1 4 10 19 33 55 78 100 127 158 195 238 288 352 418 474

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.6_{3}
4.4.4.8.6_{2}.10_{5}
4.4.6.6_{4}.6_{2}.6_{2}
4.4.4.10_{13}.6.8
4.4.6_{2}.8.6_{2}.8
4.6_{2}.4.8.6_{2}.6_{3}

#MMJT_TO_anneal_parms 59 21.274783796 19.940626121 0.389818379 0.478964669 0.000000161 0.394697614 0.454762947 0.122510779 0.366810024 0.293218946 0.077407764 0.333327748 0.529023523 0.174788710 0.264236543 0.201607687 0.168412477 0.200276392 0.252508003 0.042155669 0.436514119 0.561071687 -0.020328438 0.357602555 0.476361759 0.067799304 0.325914691 0.449228362 -0.055617789 0.515681903 0.125203608 0.366218850 0.366495442 0.107254229 0.352237363 0.463188121 0.182794231 0.346837546 0.236939624 0.140518058 0.253458776 0.322802431 -0.006808214 0.332873434 0.550660316 0.600912019 0.138128459 0.504896966 0.143568290 0.263321960 0.218914220 0.113068387 0.156683533 0.230317500 0.242417126 0.118410877 0.179943727 0.254867823 0.055932426 0.216788212
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 0 4
# 2 7 5
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5