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166_5_91851352 Dupes Run TOTOPOL

Structure Data

Name

166_5_91851352

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

23.979

UC volume (Å³)

6756.022

avg. TD₁₀

952

Lattice Parameters

18.863

21.924

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 52 77 108 143 185 235 293 356 424 501 594
VS T1	4.6.4.6.6.6
CS T2	1 4 10 21 37 55 79 116 157 201 249 303 377 457 539 635
VS T2	4.6.4.6.6.8
CS T3	1 4 10 23 44 73 106 142 186 238 300 371 444 517 594 686
VS T3	4.4.6.7_{2}.8.8
CS T4	1 4 10 20 34 53 75 103 141 185 233 283 343 418 502 593
VS T4	4.6.4.6.6.6
CS T5	1 4 10 22 41 64 95 135 175 224 288 354 423 503 591 680
VS T5	4.6.4.7_{2}.6.8

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_91851352_bgbmin.cif
# energy = 0.595304
#FD = 23.98 T-atoms/1000 Angstroms^3

_cell_length_a           18.8632
_cell_length_b           18.8632
_cell_length_c           21.9245
_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 0.42405 0.43036 0.07285
O O_11_1 0.43128 0.43128 0.00000
O O_11_2 0.48230 0.51770 0.09369
O O_12_1 0.47178 0.38239 0.09279
O O_15_1 0.34117 0.42760 0.10923
Si Si2 0.43919 0.28889 0.09786
O O_22_1 0.49795 0.24898 0.08190
O O_23_1 0.35962 0.24715 0.05349
O O_24_1 0.23844 0.19271 0.16255
Si Si3 0.21383 0.29034 0.00000
O O_33_1 0.30229 0.30229 0.00000
O O_33_2 0.15490 0.30981 0.04596
O O_34_1 0.17259 0.21214 -0.04830
Si Si4 0.16314 0.15500 0.11247
O O_44_1 0.09210 0.18419 0.11773
O O_44_2 0.11387 0.05694 0.12167
Si Si5 0.33333 0.48190 0.16667
O O_55_1 0.24484 0.48968 0.16044

_iza_sc_Energy_eV_TO2 = 0.595304

_iza_sc_FrameworkDensity = 23.978501

_iza_sc_avgTD10 = 951.222

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 64 95 135 175 224 288 354 423 503 591 680 
1 4 10 21 37 55 79 116 157 201 249 303 377 457 539 635 
1 4 10 20 34 52 77 108 143 185 235 293 356 424 501 594 
1 4 10 20 34 53 75 103 141 185 233 283 343 418 502 593 
1 4 10 23 44 73 106 142 186 238 300 371 444 517 594 686

loop_
_iza_sc_VertexSymbols
4.6.4.7_{2}.6.8
4.6.4.6.6.8
4.6.4.6.6.6
4.6.4.6.6.6
4.4.6.7_{2}.8.8

#MMJT_TO_anneal_parms 44 18.863236321 21.924512466 0.424052184 0.430360227 0.072846276 0.439192622 0.288887745 0.097859907 0.213834379 0.290340338 0.000002654 0.163142482 0.154998442 0.112469652 0.481897766 0.431284725 0.517696056 0.093686320 0.471783055 0.382393737 0.092788555 0.341170324 0.427603774 0.109225973 0.248977341 0.081900767 0.359620365 0.247151088 0.053494511 0.238435398 0.192705826 0.162552012 0.302288008 0.309809535 0.045962454 0.172586920 0.212141456 -0.048300616 0.184190531 0.117733998 0.056935558 0.121673706 0.489681669 0.160442701 0.595304437
# Graph Descriptor
# 166
# 5
# 0 0 0 0 5 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 4
# 1 37 1
# 1 7 2
# 1 20 3
# 2 7 2
# 2 35 2
# 2 7 3
# 3 35 3
# 3 37 3
# 4 28 4