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166_4_534621 Dupes Run TOTOPOL

Structure Data

Name

166_4_534621

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

24.888

UC volume (Å³)

5785.965

avg. TD₁₀

868

Lattice Parameters

22.089

13.693

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 18 31 55 90 133 184 242 298 346 397 475 583
VS T1	4.4.4.6.4.6_{2}
CS T2	1 4 9 17 32 57 87 115 144 186 247 316 378 432 494 579
VS T2	4.4.4.10_{2}.6.10_{2}
CS T3	1 4 9 16 27 45 70 104 150 205 259 308 364 438 527 610
VS T3	4.4.4.10_{2}.6_{2}.10
CS T4	1 4 9 18 33 52 76 112 158 200 240 297 373 453 525 593
VS T4	4.10.4.10_{2}.4.10_{3}

Topological Spheres data

D_i	D_f	D_sf
3.76	1.05	1.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_534621_bgbmin.cif
# energy = 0.095895
#FD = 24.89 T-atoms/1000 Angstroms^3

_cell_length_a           22.0891
_cell_length_b           22.0891
_cell_length_c           13.6927
_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 0.40604 0.45009 0.08596
O O_11_1 0.39743 0.39743 0.00000
O O_11_2 0.47814 0.52186 0.07369
O O_12_1 0.34331 0.46695 0.06504
O O_13_1 0.40807 0.41559 0.19161
Si Si2 0.33351 0.53424 0.05569
O O_22_1 0.33333 0.55470 0.16667
O O_22_2 0.40049 0.59951 0.00162
O O_22_3 0.25839 0.51678 0.00728
Si Si3 0.20541 0.26982 0.08004
O O_33_1 0.24991 0.24991 0.00000
O O_33_2 0.13808 0.27616 0.03543
O O_34_1 0.17291 0.20591 0.15697
Si Si4 0.12654 0.12642 0.11820
O O_44_1 0.12595 0.12595 0.00000
O O_44_2 0.04721 0.09443 0.15737
O O_44_3 0.15872 0.07936 0.15772

_iza_sc_Energy_eV_TO2 = 0.095895

_iza_sc_FrameworkDensity = 24.887842

_iza_sc_avgTD10 = 867.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 76 112 158 200 240 297 373 453 525 593 
1 4 9 17 32 57 87 115 144 186 247 316 378 432 494 579 
1 4 9 16 27 45 70 104 150 205 259 308 364 438 527 610 
1 4 8 12 18 31 55 90 133 184 242 298 346 397 475 583

loop_
_iza_sc_VertexSymbols
4.10.4.10_{2}.4.10_{3}
4.4.4.10_{2}.6.10_{2}
4.4.4.10_{2}.6_{2}.10
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 39 22.089050223 13.692745523 0.406042261 0.450092965 0.085960730 0.333513618 0.534239832 0.055691185 0.205409237 0.269822540 0.080037985 0.126539271 0.126423266 0.118204578 0.397426273 0.521864461 0.073688972 0.343310041 0.466948025 0.065043090 0.408072837 0.415587942 0.191610903 0.554699933 0.599513725 0.001617832 0.516781334 0.007281490 0.249911140 0.276155702 0.035432309 0.172912751 0.205907205 0.156974472 0.125950349 0.094425327 0.157365271 0.079360912 0.157717566 0.095894651
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 20 1
# 1 34 1
# 1 35 1
# 2 7 2
# 2 35 2
# 2 0 3
# 3 7 3
# 3 35 3
# 3 37 3