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194_6_102736323 Dupes Run TOTOPOL

Structure Data

Name

194_6_102736323

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

17.480

UC volume (Å³)

8238.023

avg. TD₁₀

753

Lattice Parameters

14.185

47.272

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 47 73 104 134 161 192 236 291 346 392 434
VS T1	4.4.4.8.6.10
CS T2	1 4 9 17 28 43 65 90 118 155 195 236 282 332 390 455
VS T2	4.4.4.6.6.8
CS T3	1 4 10 20 34 52 73 97 126 159 195 238 291 351 408 458
VS T3	4.6.4.6.8_{3}.8_{5}
CS T4	1 4 9 17 29 45 64 87 116 150 191 238 283 329 387 454
VS T4	4.6.4.6.4.8
CS T5	1 4 9 16 27 44 66 92 122 157 195 235 282 336 392 446
VS T5	4.4.4.6.6.10
CS T6	1 4 9 17 30 49 72 98 131 172 214 249 280 320 375 441
VS T6	4.4.4.10.6.8

Topological Spheres data

D_i	D_f	D_sf
8.49	4.59	1.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102736323_bgbmin.cif
# energy = 0.294752
#FD = 17.48 T-atoms/1000 Angstroms^3

_cell_length_a           14.1855
_cell_length_b           14.1855
_cell_length_c           47.2719
_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 0.45712 0.33842 0.00000
O O_11_1 0.41698 0.41698 0.00000
O O_11_2 0.58223 0.41777 0.01376
O O_12_1 0.34231 0.25984 0.01812
O O_13_1 0.32907 0.45352 0.03479
Si Si2 0.21615 0.21014 0.03338
O O_22_1 0.12053 0.24106 0.02288
O O_22_2 0.15864 0.07932 0.03553
O O_23_1 0.25391 0.25872 0.06369
Si Si3 0.29778 0.38692 0.06518
O O_33_1 0.19565 0.39130 0.07394
O O_34_1 0.37667 0.43717 0.09275
Si Si4 0.33954 0.46854 0.12338
O O_44_1 0.40048 0.59952 0.12567
O O_44_2 0.21018 0.42035 0.12590
O O_45_1 0.37039 0.42327 0.15122
Si Si5 0.33789 0.44498 0.18327
O O_55_1 0.44435 0.55565 0.19567
O O_55_2 0.23062 0.46124 0.18236
O O_56_1 0.30925 0.33688 0.20262
Si Si6 0.21740 0.21794 0.21587
O O_66_1 0.22593 0.22605 0.25000
O O_66_2 0.09599 0.19198 0.20650
O O_66_3 0.23786 0.11893 0.20554

_iza_sc_Energy_eV_TO2 = 0.294752

_iza_sc_FrameworkDensity = 17.480025

_iza_sc_avgTD10 = 751.667

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 64 87 116 150 191 238 283 329 387 454 
1 4 10 20 34 52 73 97 126 159 195 238 291 351 408 458 
1 4 9 17 28 43 65 90 118 155 195 236 282 332 390 455 
1 4 9 16 27 44 66 92 122 157 195 235 282 336 392 446 
1 4 9 17 29 47 73 104 134 161 192 236 291 346 392 434 
1 4 9 17 30 49 72 98 131 172 214 249 280 320 375 441

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8
4.6.4.6.8_{3}.8_{5}
4.4.4.6.6.8
4.4.4.6.6.10
4.4.4.8.6.10
4.4.4.10.6.8

#MMJT_TO_anneal_parms 61 14.185461644 47.271878546 0.457117247 0.338420882 0.000000003 0.216153513 0.210139805 0.033382691 0.297778492 0.386920303 0.065175195 0.339535554 0.468543211 0.123375240 0.337886074 0.444981451 0.183265492 0.217398367 0.217943280 0.215869207 0.416978051 0.417774010 0.013755030 0.342313349 0.259837928 0.018124136 0.329070896 0.453515087 0.034785938 0.241059980 0.022876378 0.079317571 0.035528030 0.253908866 0.258724034 0.063685622 0.391303728 0.073939589 0.376673847 0.437174675 0.092754089 0.599524851 0.125673716 0.420351121 0.125902133 0.370387353 0.423265368 0.151223787 0.555651025 0.195671176 0.461244301 0.182355876 0.309254212 0.336880562 0.202623152 0.225928466 0.226051683 0.191980620 0.206502251 0.118931164 0.205544376 0.294752145
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# 1 0 2
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# 3 34 3
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