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166_4_653314 Dupes Run TOTOPOL

Structure Data

Name

166_4_653314

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

15.791

UC volume (Å³)

9119.263

avg. TD₁₀

773

Lattice Parameters

17.195

35.614

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 49 68 94 128 166 204 240 280 332 391 448
VS T1	4.6.4.8.5.6
CS T2	1 4 10 20 33 51 73 99 128 158 197 243 292 338 383 441
VS T2	4.4.5.6.6.8
CS T3	1 4 10 19 30 47 70 100 131 160 194 234 286 341 396 450
VS T3	4.4.5.6.6.6
CS T4	1 4 10 19 32 51 76 102 127 157 193 237 287 338 390 446
VS T4	4.5.4.5.6.12

Topological Spheres data

D_i	D_f	D_sf
9.02	4.01	4.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_653314_bgbmin.cif
# energy = 0.019735
#FD = 15.79 T-atoms/1000 Angstroms^3

_cell_length_a           17.1952
_cell_length_b           17.1952
_cell_length_c           35.6135
_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 0.28079 0.37728 0.00000
O O_11_1 0.28474 0.28474 0.00000
O O_11_2 0.17760 0.35520 0.00386
O O_12_1 0.34049 0.43927 0.03452
O O_13_1 0.42954 0.32414 0.03891
Si Si2 0.33653 0.49303 0.07080
O O_22_1 0.39984 0.60016 0.06415
O O_22_2 0.23432 0.46865 0.07781
O O_24_1 0.37034 0.46350 0.10709
Si Si3 0.48255 0.33354 0.07759
O O_33_1 0.58525 0.41475 0.07387
O O_33_2 0.48234 0.24117 0.08597
O O_34_1 0.43355 0.35331 0.11213
Si Si4 0.40956 0.41944 0.13544
O O_44_1 0.33333 0.36169 0.16667
O O_44_2 0.50052 0.49948 0.15481

_iza_sc_Energy_eV_TO2 = 0.019735

_iza_sc_FrameworkDensity = 15.790796

_iza_sc_avgTD10 = 772.250

loop_
_iza_sc_CoordinationSequence
1 4 10 19 32 51 76 102 127 157 193 237 287 338 390 446 
1 4 10 19 30 47 70 100 131 160 194 234 286 341 396 450 
1 4 10 20 33 51 73 99 128 158 197 243 292 338 383 441 
1 4 10 20 33 49 68 94 128 166 204 240 280 332 391 448

loop_
_iza_sc_VertexSymbols
4.5.4.5.6.12
4.4.5.6.6.6
4.4.5.6.6.8
4.6.4.8.5.6

#MMJT_TO_anneal_parms 40 17.195179115 35.613482101 0.280787152 0.377281259 0.000000000 0.336528295 0.493033412 0.070804082 0.482547283 0.333535453 0.077593437 0.409564626 0.419435731 0.135439660 0.284742489 0.355201940 0.003862728 0.340491766 0.439274308 0.034520265 0.429536504 0.324137177 0.038911957 0.600161076 0.064147672 0.468648897 0.077812186 0.370336173 0.463501407 0.107089535 0.414748415 0.073872458 0.241170098 0.085972925 0.433554776 0.353305146 0.112134638 0.361688743 0.499483191 0.154814279 0.019735479
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 37 2
# 2 0 3
# 3 20 3
# 3 34 3