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166_5_38894872 Dupes Run TOTOPOL

Structure Data

Name

166_5_38894872

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.56

FD (T/1000 Å³)

22.293

UC volume (Å³)

8074.304

avg. TD₁₀

837

Lattice Parameters

19.034

25.735

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 47 70 104 144 182 224 277 338 401 465 541
VS T1	4.6.4.10_{4}.6.10_{4}
CS T2	1 4 9 17 31 52 76 103 139 184 230 273 321 383 459 543
VS T2	4.4.4.6.6.10_{4}
CS T3	1 4 9 16 29 51 74 97 132 181 238 299 353 397 455 542
VS T3	4.6.4_{2}.6.6_{2}.10_{2}
CS T4	1 4 9 16 27 47 75 109 152 199 242 290 354 424 491 559
VS T4	4.12_{6}.4.12_{10}.4_{2}.6
CS T5	1 4 7 12 24 43 68 97 132 175 222 279 347 409 462 521
VS T5	4.4.4.4_{2}.4.6_{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_5_38894872_bgbmin.cif
# energy = 0.561155
#FD = 22.29 T-atoms/1000 Angstroms^3

_cell_length_a           19.0336
_cell_length_b           19.0336
_cell_length_c           25.7355
_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 0.47502 0.38085 0.00000
O O_11_1 0.43234 0.43234 0.00000
O O_11_2 0.57439 0.42561 -0.00318
O O_12_1 0.42660 0.28550 -0.01562
O O_13_1 0.45647 0.39569 -0.06258
Si Si2 0.35056 0.25549 0.01881
O O_22_1 0.29001 0.29001 0.00000
O O_22_2 0.31226 0.15613 0.02801
O O_23_1 0.39897 0.31061 0.06624
Si Si3 0.44134 0.40437 0.08570
O O_33_1 0.53866 0.46134 0.07934
O O_34_1 0.44074 0.37903 0.14533
Si Si4 0.42738 0.28843 0.16665
O O_44_1 0.33333 0.23326 0.16667
O O_44_2 0.46496 0.23248 0.14025
O O_45_1 0.22163 0.18556 0.10350
Si Si5 0.14533 0.14499 0.06321
O O_55_1 0.16020 0.16020 0.00000
O O_55_2 0.09122 0.18244 0.08126
O O_55_3 0.09722 0.04861 0.07372

_iza_sc_Energy_eV_TO2 = 0.561155

_iza_sc_FrameworkDensity = 22.292892

_iza_sc_avgTD10 = 836.400

loop_
_iza_sc_CoordinationSequence
1 4 7 12 24 43 68 97 132 175 222 279 347 409 462 521 
1 4 9 16 27 47 75 109 152 199 242 290 354 424 491 559 
1 4 9 16 29 51 74 97 132 181 238 299 353 397 455 542 
1 4 10 20 32 47 70 104 144 182 224 277 338 401 465 541 
1 4 9 17 31 52 76 103 139 184 230 273 321 383 459 543

loop_
_iza_sc_VertexSymbols
4.4.4.4_{2}.4.6_{2}
4.12_{6}.4.12_{10}.4_{2}.6
4.6.4_{2}.6.6_{2}.10_{2}
4.6.4.10_{4}.6.10_{4}
4.4.4.6.6.10_{4}

#MMJT_TO_anneal_parms 48 19.033620287 25.735502731 0.475017925 0.380848916 0.000004058 0.350562357 0.255486073 0.018811011 0.441338968 0.404368408 0.085701187 0.427384648 0.288429162 0.166651607 0.145330788 0.144989838 0.063208351 0.432337367 0.425607737 -0.003181445 0.426604684 0.285503063 -0.015624040 0.456468804 0.395691208 -0.062577881 0.290012760 0.156129336 0.028005170 0.398973725 0.310609647 0.066235084 0.461342927 0.079340965 0.440744339 0.379026494 0.145327649 0.233263410 0.232479692 0.140253052 0.221627754 0.185564073 0.103504222 0.160204204 0.182435787 0.081263146 0.048610419 0.073715936 0.561154613
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 0 3
# 3 20 3
# 3 37 3
# 3 20 4
# 4 7 4
# 4 35 4
# 4 37 4