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166_4_559315 Dupes Run TOTOPOL

Structure Data

Name

166_4_559315

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

19.693

UC volume (Å³)

7312.096

avg. TD₁₀

721

Lattice Parameters

21.849

17.687

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414
VS T1	4.6_{2}.4.6_{3}.6.12

Topological Spheres data

D_i	D_f	D_sf
8.61	5.85	0.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_559315_bgbmin.cif
# energy = 0.380290
#FD = 19.69 T-atoms/1000 Angstroms^3

_cell_length_a           21.8486
_cell_length_b           21.8486
_cell_length_c           17.6874
_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 0.46433 0.39864 0.00000
O O_11_1 0.38913 0.38913 0.00000
O O_11_2 0.53304 0.46696 0.03880
O O_12_1 0.46026 0.41336 -0.09245
O O_13_1 0.31995 0.44901 -0.01805
Si Si2 0.43831 0.42558 0.16458
O O_22_1 0.51834 0.48166 0.18645
O O_23_1 0.39301 0.42113 0.23723
O O_24_1 0.43504 0.34713 0.16427
Si Si3 0.25699 0.37137 0.00999
O O_33_1 0.18823 0.37647 0.01032
O O_34_1 0.30185 0.24074 0.04095
Si Si4 0.26541 0.20266 0.12086
O O_44_1 0.33333 0.22401 0.16667
O O_44_2 0.22603 0.11302 0.11905

_iza_sc_Energy_eV_TO2 = 0.380290

_iza_sc_FrameworkDensity = 19.693336

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 39 21.848622881 17.687417464 0.464325276 0.398642216 0.000000342 0.438307133 0.425582921 0.164581410 0.256988013 0.371369425 0.009990418 0.265412871 0.202659087 0.120859206 0.389129481 0.466960061 0.038800932 0.460261226 0.413355802 -0.092449001 0.319953255 0.449013748 -0.018047677 0.481664751 0.186446477 0.393010524 0.421132868 0.237229519 0.435036508 0.347125194 0.164274376 0.376467260 0.010318951 0.301848717 0.240735325 0.040952280 0.224008668 0.113015277 0.119047411 0.380289654
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 11
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 34 1
# 1 20 2
# 1 20 3
# 2 35 2
# 2 7 3
# 3 20 3
# 3 37 3