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166_5_52300982 Dupes Run TOTOPOL

Structure Data

Name

166_5_52300982

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

23.409

UC volume (Å³)

7689.266

avg. TD₁₀

911

Lattice Parameters

18.602

25.660

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 60 87 121 163 208 251 298 358 429 502 573
VS T1	4.8_{3}.4.8_{4}.6.8_{2}
CS T2	1 4 9 19 36 62 95 126 158 199 249 306 366 427 492 566
VS T2	4.4.4.8_{6}.8_{4}.8_{4}
CS T3	1 4 9 16 26 43 72 112 154 190 226 276 343 417 487 550
VS T3	4.4.4.6.6.6
CS T4	1 4 10 20 33 53 80 108 142 189 244 298 351 407 470 545
VS T4	4.4.6.8_{4}.6.8_{6}
CS T5	1 4 9 18 31 49 77 113 153 196 239 286 345 414 484 552
VS T5	4.4.4.8_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_52300982_bgbmin.cif
# energy = 0.606258
#FD = 23.41 T-atoms/1000 Angstroms^3

_cell_length_a           18.6015
_cell_length_b           18.6015
_cell_length_c           25.6601
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24506 0.32447 0.03545
O O_11_1 0.24977 0.24977 0.00000
O O_11_2 0.16673 0.33345 0.01487
O O_12_1 0.33421 0.40924 0.01841
O O_13_1 0.43315 0.41952 0.23161
Si Si2 0.40610 0.42629 0.06088
O O_22_1 0.50744 0.49256 0.04738
O O_24_1 0.37944 0.32923 0.08506
O O_25_1 0.38138 0.47866 0.09396
Si Si3 0.43062 0.40132 0.16667
O O_33_1 0.33333 0.37769 0.16667
O O_33_2 0.50991 0.49009 0.14764
O O_34_1 0.21974 0.21807 0.14002
Si Si4 0.30491 0.23228 0.11071
O O_44_1 0.33333 0.23162 0.16667
O O_44_2 0.29661 0.14831 0.08335
Si Si5 0.33303 0.52474 0.10500
O O_55_1 0.33333 0.53054 0.16667
O O_55_2 0.38347 0.61653 0.08006
O O_55_3 0.23824 0.47647 0.08373

_iza_sc_Energy_eV_TO2 = 0.606258

_iza_sc_FrameworkDensity = 23.409246

_iza_sc_avgTD10 = 910.200

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 87 121 163 208 251 298 358 429 502 573 
1 4 10 20 33 53 80 108 142 189 244 298 351 407 470 545 
1 4 9 19 36 62 95 126 158 199 249 306 366 427 492 566 
1 4 9 18 31 49 77 113 153 196 239 286 345 414 484 552 
1 4 9 16 26 43 72 112 154 190 226 276 343 417 487 550

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{4}.6.8_{2}
4.4.6.8_{4}.6.8_{6}
4.4.4.8_{6}.8_{4}.8_{4}
4.4.4.8_{2}.6.8_{2}
4.4.4.6.6.6

#MMJT_TO_anneal_parms 48 18.601503420 25.660100774 0.245063739 0.324468884 0.035446526 0.406102543 0.426289974 0.060882989 0.430621770 0.401322456 0.166665611 0.304913705 0.232278817 0.110710388 0.333029002 0.524735048 0.105004432 0.249766669 0.333453516 0.014867110 0.334210381 0.409236331 0.018406229 0.433153009 0.419521490 0.231608108 0.492563749 0.047377658 0.379441926 0.329226902 0.085060029 0.381378279 0.478664806 0.093964816 0.377688057 0.490094558 0.147636684 0.219744697 0.218074524 0.140018172 0.231624138 0.148307395 0.083345839 0.530536119 0.616532012 0.080057419 0.476474655 0.083730142 0.606258237
# Graph Descriptor
# 166
# 5
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# 0 0 1
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# 1 0 3
# 1 0 4
# 2 20 2
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# 2 20 3
# 3 20 3
# 3 37 3
# 4 20 4
# 4 34 4
# 4 35 4