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166_4_653921 Dupes Run TOTOPOL

Structure Data

Name

166_4_653921

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

19.574

UC volume (Å³)

7356.643

avg. TD₁₀

773

Lattice Parameters

17.482

27.797

90.000

120.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
7.94	2.91	2.91

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_653921_bgbmin.cif
# energy = 0.284881
#FD = 19.57 T-atoms/1000 Angstroms^3

_cell_length_a           17.4815
_cell_length_b           17.4815
_cell_length_c           27.7966
_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 0.27182 0.37153 0.00000
O O_11_1 0.28814 0.28814 0.00000
O O_11_2 0.16789 0.33578 -0.00887
O O_12_1 0.30136 0.42454 0.04939
O O_13_1 0.32849 0.43558 -0.04431
Si Si2 0.33600 0.49732 0.09086
O O_22_1 0.40749 0.59251 0.06850
O O_22_2 0.25233 0.50466 0.11317
O O_24_1 0.27974 0.41491 0.20388
Si Si3 0.49579 0.33674 0.09061
O O_33_1 0.59908 0.40092 0.07688
O O_33_2 0.47976 0.23988 0.10507
O O_34_1 0.19403 0.24013 0.19710
Si Si4 0.24044 0.33140 0.16667
O O_44_1 0.33333 0.33344 0.16667
O O_44_2 0.16623 0.33246 0.12753

_iza_sc_Energy_eV_TO2 = 0.284881

_iza_sc_FrameworkDensity = 19.574149

_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 17.481499889 27.796594552 0.271821106 0.371527987 0.000000298 0.336001631 0.497317126 0.090861202 0.495794545 0.336742760 0.090613699 0.240442539 0.331402945 0.166666270 0.288135090 0.335782243 -0.008870143 0.301359026 0.424538424 0.049394624 0.328490939 0.435583973 -0.044308135 0.592505565 0.068499818 0.504658482 0.113165895 0.279739507 0.414909633 0.203880741 0.400924117 0.076878091 0.239881596 0.105068022 0.194031148 0.240130106 0.197099080 0.333443422 0.332462794 0.127527369 0.284881413
# 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 20 3
# 2 34 2
# 2 37 2
# 2 20 3
# 3 20 3
# 3 35 3