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166_4_777666 Dupes Run TOTOPOL

Structure Data

Name

166_4_777666

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

22.447

UC volume (Å³)

6415.017

avg. TD₁₀

895

Lattice Parameters

20.787

17.143

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515
VS T1	4.6_{2}.6.6_{2}.6.6_{3}

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_777666_bgbmin.cif
# energy = 0.574630
#FD = 22.45 T-atoms/1000 Angstroms^3

_cell_length_a           20.7868
_cell_length_b           20.7868
_cell_length_c           17.1432
_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 0.26068 0.20112 0.05159
O O_11_1 0.19671 0.19671 0.00000
O O_11_2 0.26557 0.13278 0.02563
O O_12_1 0.27096 0.34155 -0.03151
O O_13_1 0.22737 0.19099 0.13848
Si Si2 0.29273 0.42147 0.00816
O O_22_1 0.21466 0.42933 0.02281
O O_23_1 0.34885 0.47818 -0.05779
O O_24_1 0.35148 0.43704 0.08233
Si Si3 0.47336 0.37406 0.14738
O O_33_1 0.55605 0.44395 0.17538
O O_34_1 0.40748 0.39281 0.16559
Si Si4 0.26893 0.40071 0.16663
O O_44_1 0.33333 0.48392 0.16667
O O_44_2 0.19665 0.39331 0.19901

_iza_sc_Energy_eV_TO2 = 0.574630

_iza_sc_FrameworkDensity = 22.447320

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 39 20.786785737 17.143230971 0.260677749 0.201123623 0.051594132 0.292731871 0.421471496 0.008163563 0.473357113 0.374057113 0.147382749 0.268929298 0.400712962 0.166632599 0.196707197 0.132784875 0.025626305 0.270963862 0.341550513 -0.031505122 0.227369511 0.190991061 0.138484459 0.429326600 0.022813669 0.348853623 0.478183137 -0.057794334 0.351481404 0.437035178 0.082334513 0.443946544 0.175377986 0.407478541 0.392811587 0.165589888 0.483921484 0.393307374 0.199013759 0.574629533
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 11
# 0 7 0
# 0 37 0
# 0 7 1
# 0 20 2
# 1 35 1
# 1 7 2
# 1 20 3
# 2 34 2
# 2 20 3
# 3 20 3
# 3 35 3