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166_4_574099 Dupes Run TOTOPOL

Structure Data

Name

166_4_574099

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

22.703

UC volume (Å³)

6342.697

avg. TD₁₀

895

Lattice Parameters

20.613

17.236

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_574099_bgbmin.cif
# energy = 0.592435
#FD = 22.70 T-atoms/1000 Angstroms^3

_cell_length_a           20.6134
_cell_length_b           20.6134
_cell_length_c           17.2363
_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 0.37687 0.46680 0.01217
O O_11_1 0.42085 0.42085 0.00000
O O_11_2 0.44066 0.55934 0.02102
O O_12_1 0.44802 0.33868 0.07113
O O_13_1 0.30453 0.42809 0.07635
Si Si2 0.42234 0.28040 0.14088
O O_22_1 0.33333 0.24103 0.16667
O O_22_2 0.44098 0.22049 0.10838
O O_24_1 0.18769 0.18012 0.12208
Si Si3 0.39384 0.45881 0.16666
O O_33_1 0.33333 0.48419 0.16667
O O_33_2 0.47453 0.52547 0.15676
O O_34_1 0.26672 0.32284 0.13200
Si Si4 0.20673 0.25539 0.07562
O O_44_1 0.25206 0.25206 0.00000
O O_44_2 0.13028 0.26055 0.05689

_iza_sc_Energy_eV_TO2 = 0.592435

_iza_sc_FrameworkDensity = 22.703215

_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 20.613442099 17.236277279 0.376870724 0.466799133 0.012168479 0.422336402 0.280404574 0.140883786 0.393836380 0.458810476 0.166662205 0.206731365 0.255388040 0.075615040 0.420849045 0.559337534 0.021021495 0.448016121 0.338680485 0.071132094 0.304525397 0.428086685 0.076352572 0.241027945 0.220491274 0.108375241 0.187689523 0.180117001 0.122079962 0.484188201 0.525471561 0.156757489 0.266717688 0.322841957 0.132001941 0.252063444 0.260550289 0.056893715 0.592435445
# 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 37 1
# 1 20 3
# 2 20 2
# 2 34 2
# 2 20 3
# 3 7 3
# 3 35 3