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194_6_46062060 Dupes Run TOTOPOL

Structure Data

Name

194_6_46062060

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

21.386

UC volume (Å³)

6733.435

avg. TD₁₀

878

Lattice Parameters

26.921

10.728

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 23 39 63 92 129 173 216 256 307 381 474 571
VS T1	4.6.4.6_{4}.4.8_{2}
CS T2	1 4 10 20 34 52 75 108 150 193 235 283 350 438 529 608
VS T2	4.4.6.6.6.8_{9}
CS T3	1 4 9 18 35 62 96 133 176 233 302 367 421 483 574 683
VS T3	4.6.4.8.4.8
CS T4	1 4 10 21 36 57 91 135 179 222 272 338 420 500 568 643
VS T4	4.6_{2}.4.8.8.8_{2}
CS T5	1 4 8 15 27 43 63 87 115 149 192 243 302 373 458 553
VS T5	4.4.4.8_{5}.4.8_{7}
CS T6	1 4 10 21 34 50 72 99 132 172 220 276 343 423 512 605
VS T6	4.8_{2}.4.12.6_{3}.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 1.017

data_194_6_46062060_bgbmin.cif
# energy = 0.999992
#FD = 21.39 T-atoms/1000 Angstroms^3

_cell_length_a           26.9209
_cell_length_b           26.9209
_cell_length_c           10.7282
_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 0.22510 0.25404 0.13050
O O_11_1 0.24884 0.24884 0.00000
O O_11_2 0.24213 0.23119 0.25000
O O_12_1 0.24850 0.31420 0.13400
O O_13_1 0.16245 0.23334 0.13280
Si Si2 0.30309 0.36281 0.09783
O O_22_1 0.33633 0.33633 0.00000
O O_22_2 0.32678 0.38374 0.25000
O O_24_1 0.38927 0.26594 -0.02188
Si Si3 0.15781 0.22164 0.00006
O O_33_1 0.16229 0.16229 0.00000
O O_33_2 0.09484 0.18967 -0.04451
O O_34_1 0.28437 0.19115 0.09230
Si Si4 0.35553 0.24129 0.11309
O O_44_1 0.38094 0.23541 0.25000
O O_45_1 0.38432 0.30942 0.13821
Si Si5 0.43916 0.37847 0.10294
O O_55_1 0.42470 0.42470 0.00000
O O_55_2 0.45378 0.40474 0.25000
O O_56_1 0.49353 0.35909 0.05939
Si Si6 0.54523 0.33536 0.09958
O O_66_1 0.54511 0.33204 0.25000
O O_66_2 0.61116 0.38884 0.06156
O O_66_3 0.53435 0.26718 0.05823

_iza_sc_Energy_eV_TO2 = 0.999992

_iza_sc_FrameworkDensity = 21.385808

_iza_sc_avgTD10 = 877.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 27 43 63 87 115 149 192 243 302 373 458 553 
1 4 9 15 23 39 63 92 129 173 216 256 307 381 474 571 
1 4 10 21 34 50 72 99 132 172 220 276 343 423 512 605 
1 4 10 20 34 52 75 108 150 193 235 283 350 438 529 608 
1 4 10 21 36 57 91 135 179 222 272 338 420 500 568 643 
1 4 9 18 35 62 96 133 176 233 302 367 421 483 574 683

loop_
_iza_sc_VertexSymbols
4.4.4.8_{5}.4.8_{7}
4.6.4.6_{4}.4.8_{2}
4.8_{2}.4.12.6_{3}.8
4.4.6.6.6.8_{9}
4.6_{2}.4.8.8.8_{2}
4.6.4.8.4.8

#MMJT_TO_anneal_parms 58 26.920943179 10.728170402 0.225102261 0.254040081 0.130496415 0.303085911 0.362812083 0.097828694 0.157812239 0.221644704 0.000058363 0.355532095 0.241291019 0.113093871 0.439157858 0.378471328 0.102938654 0.545229477 0.335362267 0.099578458 0.248835204 0.242134780 0.231185124 0.248503344 0.314199320 0.134002015 0.162452522 0.233337959 0.132798864 0.336334596 0.326777609 0.383738328 0.389272425 0.265939538 -0.021882353 0.162289879 0.189674756 -0.044508123 0.284366700 0.191152202 0.092298014 0.380939443 0.235409124 0.384323922 0.309420835 0.138209576 0.424697469 0.453775484 0.404740921 0.493526918 0.359087569 0.059385925 0.545114934 0.332042830 0.388839602 0.061561602 0.267175025 0.058227580 0.999992218
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 26 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 26 1
# 1 7 3
# 2 7 2
# 2 35 2
# 2 7 3
# 3 26 3
# 3 0 4
# 4 7 4
# 4 26 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5