Viewer

194_6_100371765 Dupes Run TOTOPOL

Structure Data

Name

194_6_100371765

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

14.543

UC volume (Å³)

9901.596

avg. TD₁₀

562

Lattice Parameters

28.530

14.046

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 32 45 61 80 106 142 176 208 254 307 353
VS T1	4.4.4.6.4.8
CS T2	1 4 8 13 22 38 59 80 101 124 151 189 242 301 352 393
VS T2	4.4.4.6.4.10_{4}
CS T3	1 4 8 13 19 26 38 55 75 102 136 173 209 242 285 347
VS T3	4.4.4.8.4.8
CS T4	1 4 9 17 28 42 61 84 107 129 158 201 246 286 337 396
VS T4	4.6.4.10_{4}.4.12
CS T5	1 4 9 16 26 40 55 72 98 131 160 186 227 283 335 384
VS T5	4.6.4.8.4.10_{2}
CS T6	1 4 8 14 23 33 44 57 78 111 147 177 203 243 304 364
VS T6	4.4.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
15.55	14.14	4.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100371765_bgbmin.cif
# energy = 0.272597
#FD = 14.54 T-atoms/1000 Angstroms^3

_cell_length_a           28.5304
_cell_length_b           28.5304
_cell_length_c           14.0462
_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 0.48667 0.42010 0.00000
O O_11_1 0.45281 0.45281 0.00000
O O_11_2 0.54448 0.45552 0.04140
O O_12_1 0.46822 0.36488 0.06096
O O_13_1 0.41030 0.48803 0.11364
Si Si2 0.43148 0.35427 0.14986
O O_22_1 0.45071 0.33898 0.25000
O O_23_1 0.43229 0.41022 0.16232
O O_24_1 0.37479 0.30617 0.11216
Si Si3 0.38702 0.42626 0.15088
O O_33_1 0.35474 0.41455 0.25000
O O_34_1 0.35105 0.38966 0.06511
Si Si4 0.35540 0.29970 0.00002
O O_44_1 0.29401 0.29401 0.00000
O O_45_1 0.37270 0.26218 -0.06544
Si Si5 0.26636 0.42381 0.13349
O O_55_1 0.26393 0.41223 0.25000
O O_55_2 0.21143 0.42285 0.10820
O O_56_1 0.31599 0.48994 0.10687
Si Si6 0.33228 0.55587 0.13540
O O_66_1 0.33190 0.55871 0.25000
O O_66_2 0.39389 0.60611 0.10088
O O_66_3 0.28313 0.56626 0.09824

_iza_sc_Energy_eV_TO2 = 0.272597

_iza_sc_FrameworkDensity = 14.543077

_iza_sc_avgTD10 = 560.500

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 26 38 55 75 102 136 173 209 242 285 347 
1 4 8 14 23 33 44 57 78 111 147 177 203 243 304 364 
1 4 8 13 21 32 45 61 80 106 142 176 208 254 307 353 
1 4 9 16 26 40 55 72 98 131 160 186 227 283 335 384 
1 4 9 17 28 42 61 84 107 129 158 201 246 286 337 396 
1 4 8 13 22 38 59 80 101 124 151 189 242 301 352 393

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.4.8
4.4.4.6.4.8
4.6.4.8.4.10_{2}
4.6.4.10_{4}.4.12
4.4.4.6.4.10_{4}

#MMJT_TO_anneal_parms 59 28.530397903 14.046234286 0.486672592 0.420104687 0.000000501 0.431483139 0.354265299 0.149856869 0.387024905 0.426256948 0.150877863 0.355395556 0.299704422 0.000023120 0.266364386 0.423806540 0.133494407 0.332280769 0.555866492 0.135403135 0.452809806 0.455520562 0.041401083 0.468223921 0.364879143 0.060960083 0.410301246 0.488030244 0.113644449 0.450711437 0.338978321 0.432286441 0.410216463 0.162324925 0.374792887 0.306165188 0.112156797 0.354742269 0.414545491 0.351052360 0.389657674 0.065108728 0.294009835 0.372702061 0.262178729 -0.065442042 0.263926068 0.412225001 0.422852753 0.108199187 0.315994032 0.489938675 0.106872198 0.331901034 0.558709101 0.606105096 0.100880223 0.566257438 0.098244056 0.272597268
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 7 3
# 3 7 3
# 3 7 4
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5