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194_6_100898636 Dupes Run TOTOPOL

Structure Data

Name

194_6_100898636

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

16.689

UC volume (Å³)

8628.323

avg. TD₁₀

710

Lattice Parameters

30.497

10.712

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 38 56 75 98 121 147 180 217 253 296 354 419
VS T1	4.6.5.8_{4}.6.8_{3}
CS T2	1 4 9 16 30 47 64 87 112 137 166 200 238 280 330 392
VS T2	4.4.4.5.30_{32}.0
CS T3	1 4 9 16 27 47 70 88 109 137 167 201 242 285 330 386
VS T3	4.5.4.6.4.12
CS T4	1 4 11 22 34 47 67 92 118 144 171 203 244 291 341 400
VS T4	4.5.5_{2}.6.8.8
CS T5	1 4 10 18 30 47 64 83 110 141 170 198 233 283 340 393
VS T5	4.5_{2}.4.8_{3}.5.12
CS T6	1 4 10 22 41 62 80 98 121 147 175 212 260 310 357 411
VS T6	4.6.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
16.37	15.59	2.07

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100898636_bgbmin.cif
# energy = 0.266386
#FD = 16.69 T-atoms/1000 Angstroms^3

_cell_length_a           30.4971
_cell_length_b           30.4971
_cell_length_c           10.7122
_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 0.42157 0.48351 0.00000
O O_11_1 0.45420 0.45420 0.00000
O O_11_2 0.46051 0.53949 -0.06541
O O_12_1 0.39841 0.49576 0.12235
O O_13_1 0.37083 0.44359 -0.08023
Si Si2 0.35374 0.51358 0.10919
O O_22_1 0.34655 0.53238 0.25000
O O_24_1 0.30300 0.46933 0.04701
O O_25_1 0.36198 0.55293 -0.00227
Si Si3 0.38229 0.34078 0.11623
O O_33_1 0.37702 0.31473 0.25000
O O_36_1 0.36349 0.38341 0.13048
O O_36_2 0.29404 0.34239 -0.02102
Si Si4 0.25960 0.42586 0.11585
O O_44_1 0.26381 0.44768 0.25000
O O_44_2 0.20354 0.40709 0.05606
O O_46_1 0.27503 0.38554 0.13020
Si Si5 0.57078 0.33547 0.10976
O O_55_1 0.54982 0.33766 0.25000
O O_55_2 0.63218 0.36782 0.11430
O O_55_3 0.55335 0.27668 0.07433
Si Si6 0.30220 0.35450 0.12746
O O_66_1 0.28034 0.31462 0.25000

_iza_sc_Energy_eV_TO2 = 0.266386

_iza_sc_FrameworkDensity = 16.689295

_iza_sc_avgTD10 = 708.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 34 47 67 92 118 144 171 203 244 291 341 400 
1 4 11 22 38 56 75 98 121 147 180 217 253 296 354 419 
1 4 10 18 30 47 64 83 110 141 170 198 233 283 340 393 
1 4 9 16 27 47 70 88 109 137 167 201 242 285 330 386 
1 4 10 22 41 62 80 98 121 147 175 212 260 310 357 411 
1 4 9 16 30 47 64 87 112 137 166 200 238 280 330 392

loop_
_iza_sc_VertexSymbols
4.5.5_{2}.6.8.8
4.6.5.8_{4}.6.8_{3}
4.5_{2}.4.8_{3}.5.12
4.5.4.6.4.12
4.6.4.6.6.8
4.4.4.5.30_{32}.0

#MMJT_TO_anneal_parms 60 30.497050732 10.712188221 0.421566806 0.483505515 0.000000174 0.353737114 0.513579439 0.109186564 0.382292272 0.340778952 0.116228820 0.259598590 0.425860854 0.115849544 0.570777031 0.335466804 0.109757199 0.302195513 0.354495301 0.127464640 0.454200701 0.539489343 -0.065405173 0.398406872 0.495757398 0.122349934 0.370828432 0.443587835 -0.080231279 0.346546335 0.532380903 0.302995991 0.469328601 0.047009121 0.361980257 0.552930879 -0.002270635 0.377018158 0.314726167 0.363485065 0.383411243 0.130482849 0.294041878 0.342393922 -0.021020937 0.263811880 0.447681309 0.407086695 0.056061558 0.275027778 0.385543095 0.130196460 0.549816150 0.337662855 0.367815102 0.114297361 0.276675415 0.074326584 0.280335135 0.314619155 0.266386273
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 0 5
# 2 7 5
# 3 26 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 37 4
# 5 26 5