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166_4_1268921 Dupes Run TOTOPOL

Structure Data

Name

166_4_1268921

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.88

FD (T/1000 Å³)

21.480

UC volume (Å³)

4469.205

avg. TD₁₀

1007

Lattice Parameters

15.843

20.561

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 22 44 64 92 138 187 223 284 370 433 486 601 690
VS T1	5.5_{2}.5.5_{2}.9_{2}.0
CS T2	1 4 9 18 34 56 83 114 153 213 274 330 409 504 570 667
VS T2	4.4.4.8.9.12
CS T3	1 4 10 20 37 58 85 123 166 213 271 343 421 497 575 682
VS T3	4.5.4.5.5.9_{2}
CS T4	1 4 12 30 48 72 114 159 177 252 325 365 436 558 606 705
VS T4	5.8_{2}.5.8_{2}.5.8_{2}

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_1268921_bgbmin.cif
# energy = 0.880916
#FD = 21.48 T-atoms/1000 Angstroms^3

_cell_length_a           15.8428
_cell_length_b           15.8428
_cell_length_c           20.5606
_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 0.37554 0.42681 0.06387
O O_11_1 0.35994 0.35994 0.00000
O O_11_2 0.45205 0.54795 0.05606
O O_12_1 0.43301 0.39084 0.09504
O O_12_2 0.38601 0.43750 0.21820
Si Si2 0.43888 0.39350 0.16667
O O_22_1 0.54968 0.45032 0.18194
O O_24_1 0.42063 0.29756 0.19712
Si Si3 0.00000 0.00000 0.08590
O O_33_1 0.00000 0.00000 0.00000
O O_34_1 0.55285 0.27643 0.22041
Si Si4 0.45595 0.22798 0.16667
O O_44_1 0.33333 0.16667 0.16667

_iza_sc_Energy_eV_TO2 = 0.880916

_iza_sc_FrameworkDensity = 21.480387

_iza_sc_avgTD10 = 1005.562

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 56 83 114 153 213 274 330 409 504 570 667 
1 4 10 20 37 58 85 123 166 213 271 343 421 497 575 682 
1 4 12 30 48 72 114 159 177 252 325 365 436 558 606 705 
1 4 12 22 44 64 92 138 187 223 284 370 433 486 601 690

loop_
_iza_sc_VertexSymbols
4.4.4.8.9.12
4.5.4.5.5.9_{2}
5.8_{2}.5.8_{2}.5.8_{2}
5.5_{2}.5.5_{2}.9_{2}.0

#MMJT_TO_anneal_parms 27 15.842766829 20.560630959 0.375543792 0.426811595 0.063866256 0.438881999 0.393496463 0.166666501 0.085899588 0.227976884 0.166665061 0.359943348 0.547948700 0.056063575 0.433010838 0.390842744 0.095043519 0.386013760 0.437501418 0.218201391 0.450322513 0.181939774 0.420631723 0.297564960 0.197115587 0.276425747 0.220410433 0.880916168
# Graph Descriptor
# 166
# 4
# 0 0 1 12 
# 9
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 1
# 1 34 1
# 1 0 3
# 2 7 2
# 2 10 3
# 3 20 3