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194_6_103426404 Dupes Run TOTOPOL

Structure Data

Name

194_6_103426404

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

24.983

UC volume (Å³)

5763.965

avg. TD₁₀

1040

Lattice Parameters

18.895

18.641

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 60 85 123 170 218 274 340 403 466 537 624
VS T1	4.6_{2}.6.6_{2}.6.8
CS T2	1 4 10 22 43 71 102 138 182 232 284 346 425 507 590 683
VS T2	4.5.4.6.6.8_{2}
CS T3	1 4 10 21 39 68 107 145 181 223 276 343 425 519 610 689
VS T3	4.5.4.6.8.8_{2}
CS T4	1 4 9 17 31 52 76 103 140 190 248 310 378 447 511 580
VS T4	4.4.4.6_{2}.6.8
CS T5	1 4 12 25 41 65 99 136 179 234 299 359 413 491 584 675
VS T5	5.6_{2}.6.8.6.8_{2}
CS T6	1 4 11 22 40 68 102 138 182 237 291 350 426 510 596 686
VS T6	4.6.5.6.5.6

Topological Spheres data

D_i	D_f	D_sf
7.02	3.47	1.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103426404_bgbmin.cif
# energy = 0.279284
#FD = 24.98 T-atoms/1000 Angstroms^3

_cell_length_a           18.8954
_cell_length_b           18.8954
_cell_length_c           18.6414
_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 0.37773 0.47986 0.00000
O O_11_1 0.42545 0.42545 0.00000
O O_11_2 0.43267 0.56733 0.04104
O O_12_1 0.28594 0.42725 0.02581
O O_13_1 0.36112 0.49991 -0.08685
Si Si2 0.26330 0.36631 0.08827
O O_22_1 0.16687 0.33373 0.11059
O O_24_1 0.32687 0.42661 0.14458
O O_25_1 0.28990 0.29627 0.06717
Si Si3 0.46428 0.31468 0.16772
O O_33_1 0.51143 0.34570 0.25000
O O_33_2 0.43073 0.21536 0.15977
O O_34_1 0.39374 0.33626 0.17509
Si Si4 0.40895 0.43062 0.17126
O O_44_1 0.40911 0.45766 0.25000
O O_44_2 0.49658 0.50342 0.13603
Si Si5 0.24670 0.19759 0.05660
O O_55_1 0.17156 0.17156 0.00000
O O_55_2 0.29806 0.14903 0.03868
O O_56_1 0.21956 0.17625 0.13400
Si Si6 0.14087 0.14578 0.17356
O O_66_1 0.16353 0.18989 0.25000
O O_66_2 0.08537 0.17073 0.12810
O O_66_3 0.09635 0.04818 0.18002

_iza_sc_Energy_eV_TO2 = 0.279284

_iza_sc_FrameworkDensity = 24.982923

_iza_sc_avgTD10 = 1039.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 40 68 102 138 182 237 291 350 426 510 596 686 
1 4 12 25 41 65 99 136 179 234 299 359 413 491 584 675 
1 4 10 21 39 68 107 145 181 223 276 343 425 519 610 689 
1 4 10 22 43 71 102 138 182 232 284 346 425 507 590 683 
1 4 11 24 41 60 85 123 170 218 274 340 403 466 537 624 
1 4 9 17 31 52 76 103 140 190 248 310 378 447 511 580

loop_
_iza_sc_VertexSymbols
4.6.5.6.5.6
5.6_{2}.6.8.6.8_{2}
4.5.4.6.8.8_{2}
4.5.4.6.6.8_{2}
4.6_{2}.6.6_{2}.6.8
4.4.4.6_{2}.6.8

#MMJT_TO_anneal_parms 60 18.895354322 18.641400346 0.377726821 0.479860732 0.000000074 0.263303223 0.366312928 0.088268695 0.464279490 0.314679935 0.167721646 0.408946839 0.430622443 0.171257484 0.246698071 0.197592159 0.056603421 0.140874991 0.145777920 0.173563783 0.425448773 0.567333196 0.041041911 0.285935783 0.427251113 0.025807672 0.361119354 0.499906024 -0.086853908 0.333731445 0.110594411 0.326874868 0.426606350 0.144582182 0.289898356 0.296269689 0.067170547 0.511427661 0.345698760 0.215363703 0.159767910 0.393735630 0.336256795 0.175089139 0.409108110 0.457659989 0.503421204 0.136034303 0.171557358 0.149030742 0.038681203 0.219563011 0.176247697 0.133998288 0.163534576 0.189890152 0.170730191 0.128101144 0.048177178 0.180022817 0.279283511
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# 194
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# 18
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# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 37 2
# 2 0 3
# 3 26 3
# 3 34 3
# 4 7 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5