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166_5_91848577 Dupes Run TOTOPOL

Structure Data

Name

166_5_91848577

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

22.923

UC volume (Å³)

7067.140

avg. TD₁₀

916

Lattice Parameters

22.082

16.735

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 59 84 117 154 193 242 296 345 400 473 553
VS T1	4.4.6.6_{2}.6_{2}.8
CS T2	1 4 9 16 26 42 68 108 160 214 260 301 349 409 479 552
VS T2	4.4.4.6.6.10_{8}
CS T3	1 4 9 17 31 53 82 115 153 197 243 291 347 410 474 549
VS T3	4.4.4.6.8.10_{4}
CS T4	1 4 10 19 36 60 90 120 154 199 242 290 352 413 476 552
VS T4	4.4.6.10_{6}.8_{2}.8_{2}
CS T5	1 4 10 21 38 61 87 116 149 189 237 289 351 422 495 570
VS T5	4.6_{2}.4.8.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
6.24	1.03	1.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_91848577_bgbmin.cif
# energy = 0.286662
#FD = 22.92 T-atoms/1000 Angstroms^3

_cell_length_a           22.0824
_cell_length_b           22.0824
_cell_length_c           16.7348
_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 0.46166 0.41178 0.07561
O O_11_1 0.42673 0.42673 0.00000
O O_11_2 0.51447 0.48553 0.11906
O O_12_1 0.50764 0.37629 0.04316
O O_15_1 0.39837 0.36034 0.13588
Si Si2 0.47458 0.29765 0.06729
O O_22_1 0.51546 0.25773 0.03448
O O_23_1 0.39805 0.26537 0.01866
O O_24_1 0.47935 0.30050 0.16621
Si Si3 0.31284 0.22496 0.01696
O O_33_1 0.27238 0.27238 0.00000
O O_33_2 0.28114 0.14057 -0.01175
O O_35_1 0.30769 0.22446 0.10333
Si Si4 0.13019 0.12870 0.09300
O O_44_1 0.15625 0.15625 0.00000
O O_44_2 0.07757 0.15513 0.11809
O O_44_3 0.08826 0.04413 0.09204
Si Si5 0.33333 0.28645 0.16667

_iza_sc_Energy_eV_TO2 = 0.286662

_iza_sc_FrameworkDensity = 22.922905

_iza_sc_avgTD10 = 914.778

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 84 117 154 193 242 296 345 400 473 553 
1 4 9 17 31 53 82 115 153 197 243 291 347 410 474 549 
1 4 10 21 38 61 87 116 149 189 237 289 351 422 495 570 
1 4 9 16 26 42 68 108 160 214 260 301 349 409 479 552 
1 4 10 19 36 60 90 120 154 199 242 290 352 413 476 552

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.4.4.6.8.10_{4}
4.6_{2}.4.8.6.6_{2}
4.4.4.6.6.10_{8}
4.4.6.10_{6}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 43 22.082448688 16.734789821 0.461662240 0.411778798 0.075614671 0.474583226 0.297654206 0.067290996 0.312837097 0.224955200 0.016961238 0.130186058 0.128698848 0.093004458 0.286450522 0.426731749 0.485530484 0.119061426 0.507643876 0.376291017 0.043161292 0.398367676 0.360336641 0.135882110 0.257730977 0.034480114 0.398051420 0.265372856 0.018664562 0.479352208 0.300496405 0.166205706 0.272381235 0.140568464 -0.011753100 0.307689287 0.224455249 0.103332668 0.156248116 0.155133765 0.118086194 0.044131458 0.092043536 0.286661697
# 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 0 2
# 1 20 3
# 2 7 2
# 2 37 2
# 2 0 4
# 3 7 3
# 3 35 3
# 3 37 3