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166_4_1343087 Dupes Run TOTOPOL

Structure Data

Name

166_4_1343087

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

22.776

UC volume (Å³)

3424.629

avg. TD₁₀

1102

Lattice Parameters

16.785

14.036

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 45 71 104 145 197 243 303 380 454 534 620 716
VS T1	4.4.7.7.7.7_{2}
CS T2	1 4 10 22 40 62 98 150 197 239 293 371 468 535 612 719
VS T2	4.7_{2}.4.7_{2}.7.0
CS T3	1 4 6 12 24 42 81 126 165 205 272 364 399 460 587 685
VS T3	4.4_{2}.4.4_{2}.4.4_{2}
CS T4	1 4 8 16 30 54 95 140 179 223 300 374 420 507 615 708
VS T4	4.7_{2}.4_{2}.7.4_{2}.7

Topological Spheres data

D_i	D_f	D_sf
6.20	1.05	1.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_1343087_bgbmin.cif
# energy = 0.189290
#FD = 22.78 T-atoms/1000 Angstroms^3

_cell_length_a           16.7850
_cell_length_b           16.7850
_cell_length_c           14.0359
_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 0.37373 0.27764 0.06009
O O_11_1 0.32351 0.32351 0.00000
O O_11_2 0.33333 0.26554 0.16667
O O_11_3 0.35135 0.17567 0.02451
O O_13_1 0.48678 0.34773 0.05463
Si Si2 0.00000 0.00000 0.11053
O O_22_1 0.00000 0.00000 0.00000
O O_24_1 0.05295 0.10590 0.14013
Si Si3 0.54218 0.45782 0.07604
O O_33_1 0.50000 0.50000 0.00000
O O_34_1 0.53116 0.46884 0.19201
Si Si4 0.09179 0.18358 0.06369
O O_44_1 0.16624 0.16624 0.00000

_iza_sc_Energy_eV_TO2 = 0.189290

_iza_sc_FrameworkDensity = 22.776383

_iza_sc_avgTD10 = 1101.385

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 71 104 145 197 243 303 380 454 534 620 716 
1 4 6 12 24 42 81 126 165 205 272 364 399 460 587 685 
1 4 10 22 40 62 98 150 197 239 293 371 468 535 612 719 
1 4 8 16 30 54 95 140 179 223 300 374 420 507 615 708

loop_
_iza_sc_VertexSymbols
4.4.7.7.7.7_{2}
4.4_{2}.4.4_{2}.4.4_{2}
4.7_{2}.4.7_{2}.7.0
4.7_{2}.4_{2}.7.4_{2}.7

#MMJT_TO_anneal_parms 22 16.784950218 14.035862418 0.373727116 0.277637380 0.060088909 0.110527065 0.457815688 0.076040876 0.183583265 0.063694296 0.323506837 0.265537631 0.175674966 0.024514366 0.486782113 0.347733673 0.054631771 0.105900893 0.140126634 0.468842403 0.192014318 0.166237366 0.189290175
# Graph Descriptor
# 166
# 4
# 0 1 10 11 
# 9
# 0 7 0
# 0 20 0
# 0 37 0
# 0 0 2
# 1 7 1
# 1 0 3
# 2 7 2
# 2 20 3
# 3 7 3