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166_5_51920654 Dupes Run TOTOPOL

Structure Data

Name

166_5_51920654

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

24.982

UC volume (Å³)

7205.283

avg. TD₁₀

948

Lattice Parameters

21.335

18.278

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 50 77 110 151 207 277 343 398 457 530 613
VS T1	4.4.6.6_{2}.6.6_{2}
CS T2	1 4 9 16 25 38 60 97 152 219 287 350 408 466 530 602
VS T2	4.4.4.6.6.14_{8}
CS T3	1 4 9 18 34 59 92 129 172 217 263 324 394 463 537 622
VS T3	4.6_{2}.4.6_{2}.4.12_{2}
CS T4	1 4 10 19 32 52 80 121 171 221 272 323 384 459 535 616
VS T4	4.6.4.6.6_{2}.12
CS T5	1 4 9 16 27 45 71 108 154 207 268 331 400 474 543 612
VS T5	4.4.4.6.6_{2}.14_{4}

Topological Spheres data

D_i	D_f	D_sf
5.67	1.14	0.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_51920654_bgbmin.cif
# energy = 0.120332
#FD = 24.98 T-atoms/1000 Angstroms^3

_cell_length_a           21.3351
_cell_length_b           21.3351
_cell_length_c           18.2781
_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 0.18954 0.24445 0.05770
O O_11_1 0.24578 0.24578 0.00000
O O_11_2 0.10870 0.21741 0.02509
O O_12_1 0.22317 0.32179 0.08927
O O_13_1 0.47719 0.33830 0.21152
Si Si2 0.24519 0.35831 0.16667
O O_22_1 0.33333 0.40829 0.16667
O O_22_2 0.20144 0.40288 0.17635
O O_24_1 0.22115 0.30151 0.23733
Si Si3 0.41292 0.27581 0.16371
O O_33_1 0.33333 0.27174 0.16667
O O_33_2 0.40195 0.20098 0.19420
O O_34_1 0.44845 0.29261 0.08385
Si Si4 0.48987 0.37708 0.05772
O O_44_1 0.57505 0.42495 0.08381
O O_45_1 0.48993 0.37068 -0.03254
Si Si5 0.33449 0.53240 0.07709
O O_55_1 0.33333 0.52651 0.16667
O O_55_2 0.38248 0.61752 0.05681
O O_55_3 0.25184 0.50368 0.04939

_iza_sc_Energy_eV_TO2 = 0.120332

_iza_sc_FrameworkDensity = 24.981689

_iza_sc_avgTD10 = 947.200

loop_
_iza_sc_CoordinationSequence
1 4 10 19 32 52 80 121 171 221 272 323 384 459 535 616 
1 4 9 18 34 59 92 129 172 217 263 324 394 463 537 622 
1 4 10 19 31 50 77 110 151 207 277 343 398 457 530 613 
1 4 9 16 27 45 71 108 154 207 268 331 400 474 543 612 
1 4 9 16 25 38 60 97 152 219 287 350 408 466 530 602

loop_
_iza_sc_VertexSymbols
4.6.4.6.6_{2}.12
4.6_{2}.4.6_{2}.4.12_{2}
4.4.6.6_{2}.6.6_{2}
4.4.4.6.6_{2}.14_{4}
4.4.4.6.6.14_{8}

#MMJT_TO_anneal_parms 48 21.335063152 18.278149136 0.189544979 0.244447288 0.057698945 0.245194925 0.358306894 0.166666661 0.412921164 0.275806337 0.163707179 0.489871035 0.377075971 0.057724272 0.334486660 0.532403975 0.077094173 0.245780933 0.217406782 0.025093429 0.223174650 0.321789102 0.089266427 0.477187273 0.338296938 0.211521394 0.408288576 0.402881920 0.176353914 0.221145945 0.301509027 0.237332352 0.271743960 0.200976394 0.194198311 0.448452790 0.292613544 0.083850367 0.424947726 0.083808264 0.489926379 0.370683354 -0.032542655 0.526511388 0.617521341 0.056807010 0.503680416 0.049386956 0.120331575
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 35 0
# 0 0 1
# 0 20 2
# 1 20 1
# 1 35 1
# 1 20 3
# 2 20 2
# 2 37 2
# 2 0 3
# 3 34 3
# 3 7 4
# 4 20 4
# 4 34 4
# 4 35 4