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194_5_1853845 Dupes Run TOTOPOL

Structure Data

Name

194_5_1853845

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

19.911

UC volume (Å³)

6026.772

avg. TD₁₀

845

Lattice Parameters

20.233

16.999

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 39 61 86 111 145 191 241 295 354 413 477 549
VS T1	4.6.6.6.6.6_{2}
CS T2	1 4 9 16 26 40 58 82 115 158 210 268 327 382 434 490
VS T2	4.4.4.6_{2}.6.6
CS T3	1 4 9 16 28 50 81 115 147 178 216 267 330 398 464 529
VS T3	4.4.4.6.6.6
CS T4	1 4 11 22 35 52 74 104 144 190 242 298 351 403 461 526
VS T4	4.6_{2}.6.8_{2}.6_{2}.6_{2}
CS T5	1 4 10 21 36 54 79 113 149 181 217 267 330 404 485 559
VS T5	4.6.4.6_{2}.8_{2}.10

Topological Spheres data

D_i	D_f	D_sf
10.49	1.09	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_1853845_bgbmin.cif
# energy = 0.371074
#FD = 19.91 T-atoms/1000 Angstroms^3

_cell_length_a           20.2330
_cell_length_b           20.2330
_cell_length_c           16.9994
_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 0.40516 0.45628 0.08215
O O_11_1 0.41954 0.41954 0.00000
O O_11_2 0.48816 0.51184 0.12690
O O_12_1 0.36570 0.50747 0.07702
O O_13_1 0.33226 0.39347 0.13214
Si Si2 0.33790 0.52914 0.16419
O O_22_1 0.35835 0.50266 0.25000
O O_22_2 0.37887 0.62113 0.16641
O O_22_3 0.24682 0.49365 0.16037
Si Si3 0.24451 0.32857 0.15780
O O_33_1 0.23991 0.33891 0.25000
O O_33_2 0.16369 0.32739 0.12054
O O_34_1 0.25950 0.25563 0.14511
Si Si4 0.24792 0.20041 0.07313
O O_44_1 0.25463 0.25463 0.00000
O O_44_2 0.28885 0.14443 0.07092
O O_45_1 0.16513 0.14621 0.08473
Si Si5 0.13356 0.13126 0.17193
O O_55_1 0.18872 0.15679 0.25000
O O_55_2 0.08725 0.17450 0.17513
O O_55_3 0.08256 0.04128 0.17468

_iza_sc_Energy_eV_TO2 = 0.371074

_iza_sc_FrameworkDensity = 19.911262

_iza_sc_avgTD10 = 844.200

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 79 113 149 181 217 267 330 404 485 559 
1 4 9 16 28 50 81 115 147 178 216 267 330 398 464 529 
1 4 11 23 39 61 86 111 145 191 241 295 354 413 477 549 
1 4 11 22 35 52 74 104 144 190 242 298 351 403 461 526 
1 4 9 16 26 40 58 82 115 158 210 268 327 382 434 490

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.8_{2}.10
4.4.4.6.6.6
4.6.6.6.6.6_{2}
4.6_{2}.6.8_{2}.6_{2}.6_{2}
4.4.4.6_{2}.6.6

#MMJT_TO_anneal_parms 51 20.232957140 16.999380622 0.405156546 0.456280810 0.082145683 0.337896722 0.529139187 0.164189114 0.244513918 0.328568805 0.157795498 0.247915300 0.200413537 0.073125764 0.133555633 0.131261228 0.171926066 0.419536579 0.511837300 0.126896233 0.365697667 0.507467741 0.077018850 0.332262403 0.393474740 0.132137538 0.358351767 0.502660785 0.621132014 0.166413815 0.493647056 0.160374534 0.239913899 0.338913407 0.327385554 0.120539855 0.259502320 0.255630011 0.145111787 0.254633737 0.144427135 0.070916860 0.165130703 0.146207808 0.084727551 0.188716589 0.156794405 0.174501495 0.175127122 0.041280659 0.174676749 0.371074473
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# 3 0 4
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