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194_6_99217693 Dupes Run TOTOPOL

Structure Data

Name

194_6_99217693

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

21.581

UC volume (Å³)

6672.696

avg. TD₁₀

843

Lattice Parameters

23.523

13.925

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 51 71 99 134 173 219 269 323 384 449 517
VS T1	4.6.4.8_{4}.6.8
CS T2	1 4 9 18 33 53 77 105 137 174 218 270 329 394 461 529
VS T2	4.4.4.8_{2}.8.12
CS T3	1 4 9 18 32 51 79 113 145 182 231 283 332 387 463 558
VS T3	4.4.4.8_{3}.8.8_{3}
CS T4	1 4 9 18 34 55 78 107 145 187 228 275 338 407 468 529
VS T4	4.4.4.8_{2}.10.12
CS T5	1 4 9 17 30 49 73 101 134 174 221 273 329 390 457 528
VS T5	4.4.4.6.6.8
CS T6	1 4 9 19 34 52 77 109 145 184 228 278 330 390 459 527
VS T6	4.4.4.8_{3}.8.8_{2}

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 1.017

data_194_6_99217693_bgbmin.cif
# energy = 0.514345
#FD = 21.58 T-atoms/1000 Angstroms^3

_cell_length_a           23.5229
_cell_length_b           23.5229
_cell_length_c           13.9248
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47309 0.40624 0.00046
O O_11_1 0.40052 0.40052 0.00000
O O_11_2 0.52518 0.47482 -0.04454
O O_12_1 0.48676 0.40296 0.11382
O O_13_1 0.36500 0.49232 0.07675
Si Si2 0.51518 0.35790 0.13495
O O_22_1 0.50920 0.34136 0.25000
O O_22_2 0.59498 0.40502 0.10240
O O_24_1 0.46019 0.29273 0.07242
Si Si3 0.29876 0.47438 0.13758
O O_33_1 0.31669 0.48678 0.25000
O O_33_2 0.25323 0.50646 0.10454
O O_34_1 0.25891 0.40077 0.11627
Si Si4 0.25643 0.39278 0.00005
O O_44_1 0.18416 0.36831 -0.03022
O O_45_1 0.25714 0.32502 -0.02652
Si Si5 0.18657 0.25327 0.00000
O O_55_1 0.19145 0.19145 0.00000
O O_55_2 0.12875 0.25751 0.05829
O O_56_1 0.15901 0.20764 -0.09844
Si Si6 0.12897 0.12676 0.14062
O O_66_1 0.13619 0.15146 0.25000
O O_66_2 0.06880 0.13759 0.09214
O O_66_3 0.09751 0.04875 0.14451

_iza_sc_Energy_eV_TO2 = 0.514345

_iza_sc_FrameworkDensity = 21.580547

_iza_sc_avgTD10 = 841.833

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 79 113 145 182 231 283 332 387 463 558 
1 4 9 18 33 53 77 105 137 174 218 270 329 394 461 529 
1 4 9 18 34 55 78 107 145 187 228 275 338 407 468 529 
1 4 9 19 34 52 77 109 145 184 228 278 330 390 459 527 
1 4 10 20 34 51 71 99 134 173 219 269 323 384 449 517 
1 4 9 17 30 49 73 101 134 174 221 273 329 390 457 528

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.8.8_{3}
4.4.4.8_{2}.8.12
4.4.4.8_{2}.10.12
4.4.4.8_{3}.8.8_{2}
4.6.4.8_{4}.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 60 23.522863687 13.924802087 0.473093139 0.406240978 0.000461328 0.515181173 0.357895267 0.134951745 0.298757211 0.474375724 0.137581444 0.256428709 0.392781710 0.000051281 0.186568050 0.253267484 0.000003226 0.128973518 0.126757717 0.140618892 0.400520222 0.474820994 -0.044540397 0.486757928 0.402956367 0.113824088 0.364996603 0.492318182 0.076746314 0.509195132 0.341360209 0.405018310 0.102400974 0.460189875 0.292730457 0.072419991 0.316689910 0.486775210 0.506461017 0.104537585 0.258912376 0.400765261 0.116271846 0.368313421 -0.030219155 0.257139189 0.325023658 -0.026515090 0.191453905 0.257505467 0.058291769 0.159009792 0.207641887 -0.098438833 0.136185091 0.151456938 0.137591270 0.092141165 0.048753335 0.144511564 0.514344991
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 34 1
# 1 7 3
# 2 26 2
# 2 35 2
# 2 0 3
# 3 35 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 7 5
# 5 26 5
# 5 35 5
# 5 37 5