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194_6_109815771 Dupes Run TOTOPOL

Structure Data

Name

194_6_109815771

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

24.106

UC volume (Å³)

5973.480

avg. TD₁₀

1038

Lattice Parameters

20.636

16.198

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 62 92 127 170 218 273 333 395 476 570 652
VS T1	4.6_{2}.5.8.5.8
CS T2	1 4 10 23 44 71 99 135 188 246 294 339 405 492 584 678
VS T2	4.6.4.8_{4}.6.6
CS T3	1 4 11 22 39 61 86 125 176 222 270 329 398 479 562 654
VS T3	4.5.5.6.5.8_{2}
CS T4	1 4 12 25 40 59 92 133 168 214 280 353 417 478 551 633
VS T4	5_{2}.8_{3}.6.6_{2}.8.8_{2}
CS T5	1 4 11 23 42 67 94 127 171 227 287 347 416 489 564 650
VS T5	4.5.5.6.6.8_{2}
CS T6	1 4 10 20 36 62 98 135 166 202 257 329 410 490 553 613
VS T6	4.5.4.8.6.6

Topological Spheres data

D_i	D_f	D_sf
6.05	2.85	1.91

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109815771_bgbmin.cif
# energy = 0.256978
#FD = 24.11 T-atoms/1000 Angstroms^3

_cell_length_a           20.6355
_cell_length_b           20.6355
_cell_length_c           16.1982
_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 0.14319 0.14392 0.10118
O O_11_1 0.14221 0.14221 0.00000
O O_11_2 0.05864 0.11727 0.13211
O O_11_3 0.16658 0.08329 0.13357
O O_12_1 0.20042 0.22969 0.14146
Si Si2 0.29187 0.27605 0.16081
O O_22_1 0.30093 0.24835 0.25000
O O_23_1 0.33459 0.37506 0.16526
O O_24_1 0.23980 0.32777 -0.09775
Si Si3 0.40763 0.45468 0.12279
O O_33_1 0.47055 0.52945 0.17419
O O_35_1 0.38002 0.49227 0.04942
O O_36_1 0.45477 0.41785 0.09502
Si Si4 0.22217 0.31078 0.00000
O O_44_1 0.26824 0.26824 0.00000
O O_44_2 0.13208 0.26416 0.01453
O O_45_1 0.25719 0.38768 0.04189
Si Si5 0.30049 0.47003 0.00818
O O_55_1 0.25650 0.51300 0.04210
O O_56_1 0.47581 0.30573 0.09374
Si Si6 0.48614 0.37347 0.15365
O O_66_1 0.45148 0.35095 0.25000
O O_66_2 0.57462 0.42538 0.16358

_iza_sc_Energy_eV_TO2 = 0.256978

_iza_sc_FrameworkDensity = 24.106387

_iza_sc_avgTD10 = 1037.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 44 71 99 135 188 246 294 339 405 492 584 678 
1 4 12 25 40 59 92 133 168 214 280 353 417 478 551 633 
1 4 11 23 42 67 94 127 171 227 287 347 416 489 564 650 
1 4 11 22 39 61 86 125 176 222 270 329 398 479 562 654 
1 4 11 22 37 62 92 127 170 218 273 333 395 476 570 652 
1 4 10 20 36 62 98 135 166 202 257 329 410 490 553 613

loop_
_iza_sc_VertexSymbols
4.6.4.8_{4}.6.6
5_{2}.8_{3}.6.6_{2}.8.8_{2}
4.5.5.6.6.8_{2}
4.5.5.6.5.8_{2}
4.6_{2}.5.8.5.8
4.5.4.8.6.6

#MMJT_TO_anneal_parms 59 20.635542686 16.198244634 0.143191866 0.143917349 0.101182197 0.291870711 0.276053571 0.160811460 0.407630017 0.454678350 0.122790430 0.222170876 0.310779220 0.000000092 0.300489403 0.470034848 0.008181577 0.486143917 0.373469974 0.153648977 0.142207736 0.117272287 0.132112662 0.083292111 0.133572932 0.200422969 0.229692557 0.141456124 0.300926749 0.248349632 0.334591391 0.375063220 0.165263856 0.239800267 0.327772027 -0.097747148 0.529449926 0.174191469 0.380022044 0.492272174 0.049421246 0.454769322 0.417852023 0.095018072 0.268242378 0.264157000 0.014526639 0.257186725 0.387681388 0.041893878 0.513001654 0.042096232 0.475813772 0.305732074 0.093736449 0.451477363 0.350950220 0.425379500 0.163579182 0.256978403
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 0 4
# 2 0 5
# 3 7 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 7 5
# 5 26 5
# 5 34 5