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194_6_100106017 Dupes Run TOTOPOL

Structure Data

Name

194_6_100106017

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

23.684

UC volume (Å³)

6080.128

avg. TD₁₀

1006

Lattice Parameters

24.397

11.796

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 52 85 124 165 211 267 330 393 459 539 637
VS T1	4.4.4.6.6.8
CS T2	1 4 10 22 43 71 100 133 177 228 283 341 402 481 581 684
VS T2	4.6.4.8_{3}.6.8_{2}
CS T3	1 4 9 17 29 49 81 121 164 208 258 318 382 446 512 595
VS T3	4.4.4.6.10.12
CS T4	1 4 9 18 33 55 85 122 164 212 268 327 382 444 527 623
VS T4	4.4.4.6.7.8_{2}
CS T5	1 4 10 22 42 69 97 124 161 214 275 336 397 466 552 652
VS T5	4.7_{2}.4.8_{3}.6.6
CS T6	1 4 11 26 45 67 98 136 180 225 272 337 420 506 582 653
VS T6	4.6.6.7_{2}.8.8

Topological Spheres data

D_i	D_f	D_sf
5.24	4.59	1.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100106017_bgbmin.cif
# energy = 0.275427
#FD = 23.68 T-atoms/1000 Angstroms^3

_cell_length_a           24.3968
_cell_length_b           24.3968
_cell_length_c           11.7955
_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 0.39306 0.46972 0.00720
O O_11_1 0.41964 0.41964 0.00000
O O_11_2 0.45571 0.54429 -0.01006
O O_12_1 0.34955 0.46163 0.12473
O O_13_1 0.33525 0.44476 -0.08542
Si Si2 0.31569 0.50735 0.12641
O O_22_1 0.33787 0.54633 0.25000
O O_22_2 0.23653 0.47306 0.12137
O O_24_1 0.54639 0.34476 -0.00628
Si Si3 0.39552 0.26167 0.12327
O O_33_1 0.41507 0.26068 0.25000
O O_33_2 0.39820 0.19910 0.06453
O O_35_1 0.32506 0.25620 0.12997
Si Si4 0.55630 0.33566 0.13113
O O_44_1 0.53384 0.35908 0.25000
O O_44_2 0.63155 0.36845 0.14030
O O_44_3 0.52315 0.26158 0.14144
Si Si5 0.26667 0.19203 0.08990
O O_55_1 0.27810 0.13905 0.13968
O O_56_1 0.19731 0.17530 0.12953
O O_56_2 0.26972 0.19202 -0.04402
Si Si6 0.16187 0.21396 0.13366
O O_66_1 0.17830 0.25087 0.25000
O O_66_2 0.08559 0.17118 0.11704

_iza_sc_Energy_eV_TO2 = 0.275427

_iza_sc_FrameworkDensity = 23.683700

_iza_sc_avgTD10 = 1005.500

loop_
_iza_sc_CoordinationSequence
1 4 11 26 45 67 98 136 180 225 272 337 420 506 582 653 
1 4 10 22 43 71 100 133 177 228 283 341 402 481 581 684 
1 4 10 22 42 69 97 124 161 214 275 336 397 466 552 652 
1 4 9 17 30 52 85 124 165 211 267 330 393 459 539 637 
1 4 9 18 33 55 85 122 164 212 268 327 382 444 527 623 
1 4 9 17 29 49 81 121 164 208 258 318 382 446 512 595

loop_
_iza_sc_VertexSymbols
4.6.6.7_{2}.8.8
4.6.4.8_{3}.6.8_{2}
4.7_{2}.4.8_{3}.6.6
4.4.4.6.6.8
4.4.4.6.7.8_{2}
4.4.4.6.10.12

#MMJT_TO_anneal_parms 61 24.396821064 11.795485847 0.393062775 0.469718103 0.007195312 0.315687565 0.507347935 0.126409291 0.395515560 0.261673639 0.123273216 0.556300168 0.335664151 0.131130816 0.266668122 0.192033814 0.089897859 0.161867681 0.213959996 0.133655096 0.419636458 0.544288512 -0.010060277 0.349550829 0.461631518 0.124725023 0.335254324 0.444759731 -0.085415359 0.337866792 0.546328505 0.473057558 0.121371349 0.546386029 0.344763543 -0.006279369 0.415069239 0.260676984 0.199097879 0.064527590 0.325064420 0.256196215 0.129969572 0.533836138 0.359078286 0.368449889 0.140298249 0.261576154 0.141437643 0.139050501 0.139678148 0.197314861 0.175301390 0.129530480 0.269717234 0.192023808 -0.044018876 0.178303295 0.250872839 0.171176428 0.117041357 0.275426587
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 37 2
# 2 0 4
# 3 26 3
# 3 34 3
# 3 37 3
# 4 37 4
# 4 0 5
# 4 7 5
# 5 26 5
# 5 35 5