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166_4_520826 Dupes Run TOTOPOL

Structure Data

Name

166_4_520826

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

29.652

UC volume (Å³)

4856.294

avg. TD₁₀

865

Lattice Parameters

14.582

26.371

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529
VS T1	4.8.4.8.4.8_{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_4_520826_bgbmin.cif
# energy = 0.935807
#FD = 29.65 T-atoms/1000 Angstroms^3

_cell_length_a           14.5822
_cell_length_b           14.5822
_cell_length_c           26.3711
_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 0.34316 0.45982 0.00000
O O_11_1 0.41834 0.41834 0.00000
O O_11_2 0.42372 0.57628 -0.03002
O O_12_1 0.33541 0.48978 0.05764
O O_13_1 0.25829 0.34077 -0.03100
Si Si2 0.31286 0.42904 0.10746
O O_22_1 0.22560 0.45120 0.13976
O O_23_1 0.25239 0.33362 0.07969
O O_24_1 0.41651 0.41017 0.13161
Si Si3 0.21929 0.23318 0.05803
O O_33_1 0.10282 0.20564 0.02856
O O_34_1 0.18513 0.18173 0.11430
Si Si4 0.44968 0.32139 0.15906
O O_44_1 0.33333 0.24853 0.16667
O O_44_2 0.48280 0.24140 0.12761

_iza_sc_Energy_eV_TO2 = 0.935807

_iza_sc_FrameworkDensity = 29.652159

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 39 14.582232662 26.371053939 0.343157959 0.459817518 0.000000000 0.312859621 0.429038832 0.107461523 0.219294407 0.233183810 0.058026380 0.449680215 0.321386761 0.159056413 0.418337314 0.576284445 -0.030018058 0.335411936 0.489781517 0.057637423 0.258291590 0.340772306 -0.031004156 0.451201645 0.139755810 0.252386669 0.333617614 0.079688470 0.416513965 0.410166762 0.131614379 0.205635479 0.028559143 0.185134719 0.181728715 0.114295603 0.248533304 0.241401070 0.127608508 0.935807197
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 11
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 20 3
# 3 20 3
# 3 37 3