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166_5_63926805 Dupes Run TOTOPOL

Structure Data

Name

166_5_63926805

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

22.301

UC volume (Å³)

8071.299

avg. TD₁₀

912

Lattice Parameters

26.268

13.507

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 36 53 81 119 158 200 243 294 352 430 519 579
VS T1	4.4.5.5.5.5
CS T2	1 4 9 18 34 57 84 116 159 211 262 309 363 431 504 573
VS T2	4.4.4.8_{2}.6.12_{4}
CS T3	1 4 10 18 32 49 81 116 150 182 236 298 347 415 493 581
VS T3	4.5_{2}.4.8_{2}.5_{2}.8
CS T4	1 4 10 18 29 50 79 109 142 200 251 282 332 405 495 586
VS T4	4.5_{2}.4.8_{5}.5_{2}.8_{2}
CS T5	1 4 10 20 32 51 85 122 151 185 243 316 371 413 485 590
VS T5	4.4.8.8_{2}.8.8_{3}

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_63926805_bgbmin.cif
# energy = 0.999993
#FD = 22.30 T-atoms/1000 Angstroms^3

_cell_length_a           26.2679
_cell_length_b           26.2679
_cell_length_c           13.5071
_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 0.26110 0.21541 0.02825
O O_11_1 0.28186 0.28186 0.00000
O O_12_1 0.30975 0.20224 0.02794
O O_13_1 0.21512 0.27310 0.08597
O O_14_1 0.47192 0.31015 0.23712
Si Si2 0.36824 0.23367 0.07392
O O_22_1 0.33333 0.21235 0.16667
O O_22_2 0.40986 0.20493 0.05772
O O_23_1 0.39624 0.30145 0.09454
Si Si3 0.26713 0.28573 0.16663
O O_33_1 0.33333 0.35044 0.16667
O O_34_1 0.45801 0.39211 0.10390
Si Si4 0.50457 0.36818 0.14577
O O_44_1 0.57093 0.42907 0.17570
O O_45_1 0.34140 0.51488 -0.04241
Si Si5 0.33396 0.54633 0.05730
O O_55_1 0.33333 0.51682 0.16667
O O_55_2 0.38602 0.61398 0.05765
O O_55_3 0.27303 0.54606 0.04647

_iza_sc_Energy_eV_TO2 = 0.999993

_iza_sc_FrameworkDensity = 22.301379

_iza_sc_avgTD10 = 911.000

loop_
_iza_sc_CoordinationSequence
1 4 10 18 32 49 81 116 150 182 236 298 347 415 493 581 
1 4 10 18 29 50 79 109 142 200 251 282 332 405 495 586 
1 4 10 19 36 53 81 119 158 200 243 294 352 430 519 579 
1 4 10 20 32 51 85 122 151 185 243 316 371 413 485 590 
1 4 9 18 34 57 84 116 159 211 262 309 363 431 504 573

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8_{2}.5_{2}.8
4.5_{2}.4.8_{5}.5_{2}.8_{2}
4.4.5.5.5.5
4.4.8.8_{2}.8.8_{3}
4.4.4.8_{2}.6.12_{4}

#MMJT_TO_anneal_parms 47 26.267861253 13.507056702 0.261103379 0.215413176 0.028250857 0.368240704 0.233671402 0.073922599 0.267131797 0.285725271 0.166628319 0.504566592 0.368183421 0.145768393 0.333960995 0.546332492 0.057303159 0.281858018 0.309745029 0.202242334 0.027941885 0.215122282 0.273104817 0.085971165 0.471917653 0.310145318 0.237120674 0.212347807 0.204930396 0.057720302 0.396241502 0.301454724 0.094538933 0.350437017 0.458012983 0.392111010 0.103897700 0.429067460 0.175704481 0.341395301 0.514875643 -0.042408787 0.516821825 0.613980745 0.057645863 0.546055389 0.046465730 0.999992728
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 0 1
# 0 7 2
# 0 20 3
# 1 20 1
# 1 37 1
# 1 20 2
# 2 20 2
# 2 20 3
# 3 34 3
# 3 7 4
# 4 20 4
# 4 34 4
# 4 35 4