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166_4_572078 Dupes Run TOTOPOL

Structure Data

Name

166_4_572078

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

20.190

UC volume (Å³)

7132.238

avg. TD₁₀

895

Lattice Parameters

20.465

19.664

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
6.21	4.33	1.59

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_572078_bgbmin.cif
# energy = 0.054275
#FD = 20.19 T-atoms/1000 Angstroms^3

_cell_length_a           20.4651
_cell_length_b           20.4651
_cell_length_c           19.6638
_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 0.46473 0.38183 0.02481
O O_11_1 0.39526 0.39526 0.00000
O O_11_2 0.53704 0.46296 0.04438
O O_12_1 0.48601 0.34724 -0.04007
O O_13_1 0.22092 0.21121 0.24385
Si Si2 0.28876 0.43501 0.09953
O O_22_1 0.33333 0.43490 0.16667
O O_22_2 0.23412 0.46824 0.11793
O O_24_1 0.24019 0.35033 0.07450
Si Si3 0.24679 0.20277 0.16667
O O_33_1 0.33333 0.27100 0.16667
O O_33_2 0.24201 0.12101 0.15729
O O_34_1 0.19189 0.21266 0.11478
Si Si4 0.20106 0.26456 0.05159
O O_44_1 0.25700 0.25700 0.00000
O O_44_2 0.11951 0.23902 0.01723

_iza_sc_Energy_eV_TO2 = 0.054275

_iza_sc_FrameworkDensity = 20.190079

_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 38 20.465080327 19.663776995 0.464733265 0.381829193 0.024809509 0.288758663 0.435014092 0.099528429 0.246786179 0.202773141 0.166666563 0.201061812 0.264560222 0.051585605 0.395264669 0.462955755 0.044381799 0.486013434 0.347238045 -0.040069179 0.220920341 0.211206640 0.243849882 0.434902588 0.468235582 0.117930070 0.240190933 0.350326768 0.074500878 0.270995886 0.121006123 0.157286145 0.191891481 0.212661795 0.114776440 0.257002055 0.239020855 0.017234611 0.054274816
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 34 0
# 0 7 1
# 0 20 2
# 1 20 1
# 1 35 1
# 1 0 3
# 2 20 2
# 2 37 2
# 2 0 3
# 3 7 3
# 3 35 3