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166_4_965965 Dupes Run TOTOPOL

Structure Data

Name

166_4_965965

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

23.128

UC volume (Å³)

6226.135

avg. TD₁₀

840

Lattice Parameters

16.076

27.817

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 39 58 78 103 135 173 217 263 311 360 415 480
VS T1	4.6.6.6_{3}.6_{2}.6_{3}
CS T2	1 4 10 19 32 52 79 110 141 174 213 258 308 361 418 480
VS T2	4.6_{2}.4.6_{2}.6.6
CS T3	1 4 10 20 34 53 78 109 143 176 211 254 307 365 423 482
VS T3	4.6.4.6_{2}.6.6
CS T4	1 4 11 21 35 54 80 107 136 173 217 263 306 359 419 482
VS T4	4.6_{2}.6.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.46	1.31	1.31

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_965965_bgbmin.cif
# energy = 0.066160
#FD = 23.13 T-atoms/1000 Angstroms^3

_cell_length_a           16.0764
_cell_length_b           16.0764
_cell_length_c           27.8170
_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 0.32796 0.47618 0.10040
O O_11_1 0.40963 0.59037 0.09632
O O_11_2 0.23114 0.46227 0.12813
O O_12_1 0.29506 0.42470 0.04943
O O_13_1 0.37569 0.41777 0.12260
Si Si2 0.32913 0.47595 0.00000
O O_22_1 0.43670 0.56330 0.00508
O O_22_2 0.25804 0.51608 -0.01551
O O_23_1 0.40589 0.33031 0.04311
Si Si3 0.38002 0.32439 0.10100
O O_34_1 0.27659 0.23019 0.11089
O O_34_2 0.20630 0.19064 0.20037
Si Si4 0.17987 0.17663 0.14344
O O_44_1 0.10940 0.21879 0.13110
O O_44_2 0.12573 0.06286 0.13135

_iza_sc_Energy_eV_TO2 = 0.066160

_iza_sc_FrameworkDensity = 23.128261

_iza_sc_avgTD10 = 838.750

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 78 109 143 176 211 254 307 365 423 482 
1 4 10 19 32 52 79 110 141 174 213 258 308 361 418 480 
1 4 11 21 35 54 80 107 136 173 217 263 306 359 419 482 
1 4 11 23 39 58 78 103 135 173 217 263 311 360 415 480

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.6
4.6_{2}.4.6_{2}.6.6
4.6_{2}.6.6.6.6_{2}
4.6.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 41 16.076428241 27.816964927 0.327959847 0.476179562 0.100398027 0.329128005 0.475945648 0.000000001 0.380022235 0.324393012 0.100995123 0.179866828 0.176630815 0.143441211 0.590365608 0.096323982 0.462271151 0.128132791 0.295063014 0.424695985 0.049432581 0.375688676 0.417770718 0.122598043 0.563296422 0.005078476 0.516077347 -0.015506381 0.405889873 0.330314471 0.043105095 0.276586488 0.230186084 0.110890087 0.206296037 0.190642743 0.200368809 0.218790026 0.131103447 0.062863981 0.131352000 0.066160265
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 11
# 0 34 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 7 2
# 2 0 3
# 2 20 3
# 3 35 3
# 3 37 3