Viewer

191_5_207852 Dupes Run TOTOPOL

Structure Data

Name

191_5_207852

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

15.554

UC volume (Å³)

5657.847

avg. TD₁₀

712

Lattice Parameters

21.496

14.138

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 52 72 93 117 144 174 213 266 326 384 438
VS T1	4.4.4.10.6.12
CS T2	1 4 9 16 25 38 57 82 114 157 207 251 281 301 326 372
VS T2	4.4.4.5.6.12
CS T3	1 4 10 18 27 41 61 86 119 155 193 233 272 307 347 403
VS T3	4.5.4.6.5.12
CS T4	1 4 11 18 24 34 55 84 116 157 201 238 265 298 339 392
VS T4	4.5.5.6.5.6
CS T5	1 4 9 18 24 30 48 79 116 154 201 240 270 289 323 385
VS T5	4.5.4.5.4.5

Topological Spheres data

D_i	D_f	D_sf
12.05	7.55	3.90

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_207852_bgbmin.cif
# energy = 0.003727
#FD = 15.55 T-atoms/1000 Angstroms^3

_cell_length_a           21.4962
_cell_length_b           21.4962
_cell_length_c           14.1383
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.52556 0.19340 0.10583
O O_11_1 0.49559 0.16512 0.00000
O O_11_2 0.58658 0.17316 0.13210
O O_11_3 0.55960 0.27980 0.11041
O O_12_1 0.46046 0.15554 0.18125
Si Si2 0.45019 0.15471 0.29491
O O_22_1 0.46831 0.23416 0.33004
O O_23_1 0.36763 0.09673 0.32032
O O_25_1 0.50338 0.13122 0.34651
Si Si3 0.30290 0.08118 0.39222
O O_33_1 0.33165 0.09028 0.50000
O O_33_2 0.27530 0.13765 0.37214
O O_33_3 0.23708 0.00000 0.37650
Si Si4 0.66667 0.33333 0.38599
O O_44_1 0.66667 0.33333 0.50000
O O_45_1 0.62585 0.25170 0.34691
Si Si5 0.58540 0.17079 0.38545
O O_55_1 0.58536 0.17072 0.50000

_iza_sc_Energy_eV_TO2 = 0.003727

_iza_sc_FrameworkDensity = 15.553563

_iza_sc_avgTD10 = 711.409

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 38 57 82 114 157 207 251 281 301 326 372 
1 4 10 18 27 41 61 86 119 155 193 233 272 307 347 403 
1 4 9 18 33 52 72 93 117 144 174 213 266 326 384 438 
1 4 9 18 24 30 48 79 116 154 201 240 270 289 323 385 
1 4 11 18 24 34 55 84 116 157 201 238 265 298 339 392

loop_
_iza_sc_VertexSymbols
4.4.4.5.6.12
4.5.4.6.5.12
4.4.4.10.6.12
4.5.4.5.4.5
4.5.5.6.5.6

#MMJT_TO_anneal_parms 40 21.496229892 14.138311738 0.525560390 0.193395574 0.105825042 0.450185435 0.154711994 0.294913440 0.302900389 0.081184858 0.392221960 0.385990353 0.170792112 0.385454545 0.495594076 0.165122802 0.173164871 0.132099257 0.279799994 0.110408950 0.460459954 0.155539458 0.181254701 0.234157343 0.330040574 0.367628487 0.096730776 0.320315491 0.503384360 0.131216369 0.346509653 0.331648519 0.090280848 0.137650589 0.372140436 0.237081514 0.376500518 0.251704741 0.346914282 0.170716449 0.003726902
# Graph Descriptor
# 191
# 5
# 0 0 0 2 18 
# 13
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 47 1
# 1 0 2
# 1 0 4
# 2 34 2
# 2 47 2
# 2 49 2
# 3 18 3
# 3 0 4
# 4 22 4