Viewer

166_5_40225454 Dupes Run TOTOPOL

Structure Data

Name

166_5_40225454

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

23.516

UC volume (Å³)

7654.324

avg. TD₁₀

911

Lattice Parameters

18.584

25.593

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_40225454_bgbmin.cif
# energy = 0.603210
#FD = 23.52 T-atoms/1000 Angstroms^3

_cell_length_a           18.5835
_cell_length_b           18.5835
_cell_length_c           25.5930
_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 0.40410 0.43714 0.05517
O O_11_1 0.43522 0.43522 0.00000
O O_11_2 0.47799 0.52201 0.08231
O O_12_1 0.38321 0.34101 0.08252
O O_13_1 0.44986 0.33292 -0.02492
Si Si2 0.31454 0.24186 0.10694
O O_22_1 0.35024 0.17512 0.11957
O O_24_1 0.25821 0.25695 0.14910
O O_25_1 0.23727 0.18936 0.07322
Si Si3 0.36192 0.26420 0.00000
O O_33_1 0.29001 0.29001 0.00000
O O_33_2 0.34994 0.17497 0.01933
O O_34_1 0.34742 0.24672 -0.06522
Si Si4 0.25347 0.34178 0.13164
O O_44_1 0.33333 0.41721 0.16667
O O_44_2 0.16600 0.33199 0.15288
Si Si5 0.14249 0.14283 0.06198
O O_55_1 0.13645 0.13645 0.00000
O O_55_2 0.09505 0.19011 0.08374
O O_55_3 0.10156 0.05078 0.08662

_iza_sc_Energy_eV_TO2 = 0.603210

_iza_sc_FrameworkDensity = 23.516077

_iza_sc_avgTD10 = 910.200

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 49 77 113 153 196 239 286 345 414 484 552 
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 10 22 39 60 87 121 163 208 251 298 358 429 502 573 
1 4 9 16 26 43 72 112 154 190 226 276 343 417 487 550

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

#MMJT_TO_anneal_parms 48 18.583516518 25.593000182 0.404104916 0.437143787 0.055167064 0.314536510 0.241855774 0.106938281 0.361915611 0.264203022 0.000000033 0.253471113 0.341775195 0.131636204 0.142490147 0.142831825 0.061976794 0.435219149 0.522010750 0.082314929 0.383208971 0.341012302 0.082523951 0.449856537 0.332917695 -0.024923829 0.175119864 0.119571443 0.258213537 0.256947618 0.149102259 0.237268747 0.189364197 0.073221926 0.290011503 0.174972226 0.019331113 0.347423522 0.246720230 -0.065220529 0.417211292 0.331992935 0.152881818 0.136447862 0.190108268 0.083741955 0.050779329 0.086617081 0.603209911
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 37 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 37 2
# 2 7 3
# 3 20 3
# 3 35 3
# 4 7 4
# 4 35 4
# 4 37 4