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189_5_431357 Dupes Run TOTOPOL

Structure Data

Name

189_5_431357

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

16.699

UC volume (Å³)

3593.092

avg. TD₁₀

755

Lattice Parameters

13.534

22.652

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 27 46 65 96 129 154 192 234 274 325 380 426
VS T1	3.8.4.5.4.5
CS T2	1 4 10 20 33 49 69 96 127 155 189 236 283 326 382 446
VS T2	4.6.4.6_{2}.6.8_{2}
CS T3	1 4 10 20 32 47 70 97 123 158 199 233 276 332 382 433
VS T3	4.5.4.6.6.12_{2}
CS T4	1 4 11 19 30 50 70 94 129 161 194 237 283 325 374 436
VS T4	4.5.5.8_{2}.6_{2}.8
CS T5	1 4 10 20 33 50 73 97 121 155 194 232 281 337 386 435
VS T5	4.6.4.6_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
8.35	6.89	2.20

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_431357_bgbmin.cif
# energy = 0.004327
#FD = 16.70 T-atoms/1000 Angstroms^3

_cell_length_a           13.5337
_cell_length_b           13.5337
_cell_length_c           22.6519
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.52614 0.23010 0.06373
O O_11_1 0.57470 0.36654 0.06861
O O_11_2 0.46471 0.18507 0.00000
O O_12_1 0.43636 0.16389 0.11699
Si Si2 0.44857 0.13204 0.18485
O O_22_1 0.35434 0.00000 0.19796
O O_23_1 0.42918 0.21424 0.22959
O O_23_2 0.57574 0.42464 0.19488
Si Si3 0.47946 0.34864 0.24332
O O_33_1 0.37642 0.37642 0.23975
O O_34_1 0.53481 0.37847 0.30906
Si Si4 0.47944 0.34842 0.37480
O O_44_1 0.37639 0.37639 0.37862
O O_45_1 0.42943 0.21397 0.38784
O O_45_2 0.57661 0.15227 0.42354
Si Si5 0.44898 0.13185 0.43250
O O_55_1 0.43354 0.16163 0.50000
O O_55_2 0.35615 0.00000 0.41830

_iza_sc_Energy_eV_TO2 = 0.004327

_iza_sc_FrameworkDensity = 16.698661

_iza_sc_avgTD10 = 754.200

loop_
_iza_sc_CoordinationSequence
1 4 8 14 27 46 65 96 129 154 192 234 274 325 380 426 
1 4 11 19 30 50 70 94 129 161 194 237 283 325 374 436 
1 4 10 20 32 47 70 97 123 158 199 233 276 332 382 433 
1 4 10 20 33 49 69 96 127 155 189 236 283 326 382 446 
1 4 10 20 33 50 73 97 121 155 194 232 281 337 386 435

loop_
_iza_sc_VertexSymbols
3.8.4.5.4.5
4.5.5.8_{2}.6_{2}.8
4.5.4.6.6.12_{2}
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 50 13.533729310 22.651866911 0.526139294 0.230102797 0.063728980 0.448568452 0.132039039 0.184852262 0.479455118 0.348641237 0.243318534 0.479436734 0.348419089 0.374797865 0.448976999 0.131853272 0.432499996 0.574695344 0.366540515 0.068610853 0.464711102 0.185070119 0.436363538 0.163891590 0.116990810 0.354343424 0.197962688 0.429183030 0.214240796 0.229592182 0.575742615 0.424643742 0.194883864 0.376415547 0.239749161 0.534812323 0.378470507 0.309056331 0.376392874 0.378619144 0.429428936 0.213971702 0.387844337 0.576614928 0.152265546 0.423536085 0.433539462 0.161630593 0.356146850 0.418300272 0.004327189
# Graph Descriptor
# 189
# 5
# 0 0 0 0 0 
# 13
# 0 2 0
# 0 5 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 2 2
# 2 25 2
# 2 0 3
# 3 25 3
# 3 0 4
# 3 4 4
# 4 6 4
# 4 26 4