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166_5_59732088 Dupes Run TOTOPOL

Structure Data

Name

166_5_59732088

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

25.980

UC volume (Å³)

6928.434

avg. TD₁₀

1211

Lattice Parameters

21.638

17.087

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745
VS T1	4.6_{2}.6.6.6.6

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_59732088_bgbmin.cif
# energy = 0.979662
#FD = 25.98 T-atoms/1000 Angstroms^3

_cell_length_a           21.6383
_cell_length_b           21.6383
_cell_length_c           17.0867
_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 0.26307 0.20162 0.03774
O O_11_1 0.18901 0.18901 0.00000
O O_11_2 0.24443 0.12222 0.07258
O O_12_1 0.33242 0.22492 -0.02959
O O_13_1 0.40599 0.33346 0.22970
Si Si2 0.26932 0.39804 0.10199
O O_22_1 0.33333 0.40083 0.16667
O O_22_2 0.20626 0.41251 0.13829
O O_24_1 0.32657 0.47647 0.06823
Si Si3 0.46524 0.39655 0.16659
O O_33_1 0.54080 0.45920 0.20597
O O_34_1 0.43951 0.44542 0.09144
O O_35_1 0.48166 0.33387 0.13935
Si Si4 0.39003 0.47123 0.02541
O O_44_1 0.44850 0.55150 -0.00850
O O_45_1 0.33221 0.41447 -0.04164
Si Si5 0.40712 0.26999 0.10430
O O_55_1 0.33333 0.22221 0.16667
O O_55_2 0.42692 0.21346 0.06491

_iza_sc_Energy_eV_TO2 = 0.979662

_iza_sc_FrameworkDensity = 25.979924

_iza_sc_avgTD10 = 1210.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745 
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745 
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745 
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745 
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 48 21.638281119 17.086711400 0.263070343 0.201624223 0.037742198 0.269320782 0.398039477 0.101988928 0.465237106 0.396552073 0.166589481 0.390031515 0.471230441 0.025411043 0.407119759 0.269990996 0.104301363 0.189010778 0.122215311 0.072584839 0.332420691 0.224917511 -0.029588596 0.405990448 0.333459857 0.229697524 0.400831985 0.412510077 0.138289630 0.326566016 0.476472050 0.068229662 0.459198650 0.205973153 0.439510423 0.445416351 0.091436686 0.481658547 0.333869077 0.139347914 0.551500856 -0.008500272 0.332211343 0.414466716 -0.041639176 0.222210223 0.213457993 0.064905657 0.979662004
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 37 0
# 0 7 1
# 0 20 2
# 1 20 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 7 4
# 4 20 4
# 4 37 4