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166_5_20180274 Dupes Run TOTOPOL

Structure Data

Name

166_5_20180274

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

21.168

UC volume (Å³)

8503.614

avg. TD₁₀

851

Lattice Parameters

24.894

15.844

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 19 35 61 92 127 169 218 269 322 387 467 552
VS T1	4.4.4.6.4.6_{2}
CS T2	1 4 9 17 31 53 83 113 146 192 243 293 356 429 497 569
VS T2	4.4.4.6.12.24_{4}
CS T3	1 4 9 17 29 48 73 104 143 181 223 280 344 411 489 562
VS T3	4.4.4.6.6_{2}.12_{6}
CS T4	1 4 10 19 31 52 81 113 148 184 236 301 351 407 493 575
VS T4	4.5.4.6.5.12
CS T5	1 4 11 22 36 55 79 110 149 193 240 292 349 417 491 567
VS T5	4.5_{2}.6.12_{20}.6.12_{21}

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_20180274_bgbmin.cif
# energy = 0.736447
#FD = 21.17 T-atoms/1000 Angstroms^3

_cell_length_a           24.8943
_cell_length_b           24.8943
_cell_length_c           15.8443
_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 0.29151 0.33804 0.07697
O O_11_1 0.32778 0.32778 0.00000
O O_11_2 0.33333 0.35648 0.16667
O O_12_1 0.28466 0.39352 0.04749
O O_13_1 0.28201 0.21764 -0.07776
Si Si2 0.28091 0.44381 0.09604
O O_22_1 0.33333 0.46401 0.16667
O O_22_2 0.21142 0.42284 0.13176
O O_24_1 0.30149 0.49625 0.03000
Si Si3 0.23231 0.18028 0.00000
O O_33_1 0.20746 0.10373 -0.01401
O O_35_1 0.29868 0.20477 0.04029
O O_35_2 0.21047 0.20561 0.07995
Si Si4 0.33425 0.56321 0.06436
O O_44_1 0.33333 0.56484 0.16667
O O_44_2 0.40407 0.59593 0.03041
O O_44_3 0.29793 0.59586 0.02644
Si Si5 0.26944 0.19721 0.12208
O O_55_1 0.33333 0.25381 0.16667
O O_55_2 0.25137 0.12568 0.15264

_iza_sc_Energy_eV_TO2 = 0.736447

_iza_sc_FrameworkDensity = 21.167527

_iza_sc_avgTD10 = 849.800

loop_
_iza_sc_CoordinationSequence
1 4 11 22 36 55 79 110 149 193 240 292 349 417 491 567 
1 4 9 17 29 48 73 104 143 181 223 280 344 411 489 562 
1 4 10 19 31 52 81 113 148 184 236 301 351 407 493 575 
1 4 8 12 19 35 61 92 127 169 218 269 322 387 467 552 
1 4 9 17 31 53 83 113 146 192 243 293 356 429 497 569

loop_
_iza_sc_VertexSymbols
4.5_{2}.6.12_{20}.6.12_{21}
4.4.4.6.6_{2}.12_{6}
4.5.4.6.5.12
4.4.4.6.4.6_{2}
4.4.4.6.12.24_{4}

#MMJT_TO_anneal_parms 47 24.894292920 15.844266931 0.291512046 0.338036451 0.076967273 0.280909815 0.443810715 0.096037680 0.232311091 0.180282310 0.000002369 0.334254207 0.563214563 0.064363656 0.269436475 0.197209790 0.122079186 0.327777925 0.356482444 0.284658445 0.393519770 0.047492944 0.282005584 0.217635976 -0.077764365 0.464010210 0.422842603 0.131756107 0.301486563 0.496246755 0.030004391 0.103732354 -0.014011404 0.298676852 0.204767934 0.040285978 0.210474678 0.205609123 0.079951076 0.564837409 0.595927424 0.030408907 0.595860012 0.026439817 0.253812105 0.125683126 0.152635285 0.736446560
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 20 0
# 0 0 1
# 0 7 2
# 1 20 1
# 1 35 1
# 1 0 3
# 2 37 2
# 2 0 4
# 2 7 4
# 3 20 3
# 3 34 3
# 3 35 3
# 4 20 4
# 4 37 4