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194_6_100104798 Dupes Run TOTOPOL

Structure Data

Name

194_6_100104798

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

21.215

UC volume (Å³)

6787.496

avg. TD₁₀

958

Lattice Parameters

22.084

16.070

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 48 75 107 150 203 257 313 368 422 479 536
VS T1	4.5.4.6.4.8
CS T2	1 4 10 19 33 54 81 118 163 214 270 328 380 429 484 547
VS T2	4.6.4.6.5.8_{2}
CS T3	1 4 11 24 41 64 97 135 171 205 247 302 368 442 515 593
VS T3	4.5.6.8.8.8_{2}
CS T4	1 4 10 21 40 67 94 122 163 213 262 311 365 427 501 590
VS T4	4.5.4.8_{2}.6.12
CS T5	1 4 9 16 25 40 66 102 148 203 264 328 387 436 477 520
VS T5	4.4.4.8_{2}.6.6
CS T6	1 4 10 21 39 65 94 126 168 214 257 303 361 434 517 600
VS T6	4.5.4.8_{2}.6.12

Topological Spheres data

D_i	D_f	D_sf
6.92	5.53	2.32

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100104798_bgbmin.cif
# energy = 0.276201
#FD = 21.22 T-atoms/1000 Angstroms^3

_cell_length_a           22.0844
_cell_length_b           22.0844
_cell_length_c           16.0697
_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 0.38543 0.46867 0.00756
O O_11_1 0.41011 0.41011 0.00000
O O_11_2 0.45530 0.54470 0.02059
O O_12_1 0.33659 0.45004 0.09458
O O_13_1 0.34543 0.47338 -0.07814
Si Si2 0.26521 0.39654 0.14932
O O_22_1 0.27980 0.38499 0.25000
O O_22_2 0.21560 0.43119 0.15020
O O_24_1 0.32466 0.22432 -0.09344
Si Si3 0.43918 0.29512 0.16167
O O_33_1 0.48028 0.33035 0.25000
O O_33_2 0.43796 0.21898 0.15036
O O_35_1 0.35984 0.28692 0.17395
Si Si4 0.28806 0.20537 0.00000
O O_44_1 0.24789 0.24789 0.00000
O O_44_2 0.24280 0.12140 0.01056
O O_45_1 0.34038 0.23224 0.05959
Si Si5 0.30084 0.21668 0.14130
O O_55_1 0.30241 0.15121 0.17499
O O_56_1 0.21588 0.19706 0.14220
Si Si6 0.13677 0.13619 0.10248
O O_66_1 0.13173 0.13173 0.00000
O O_66_2 0.07569 0.15137 0.13585
O O_66_3 0.11989 0.05994 0.13644

_iza_sc_Energy_eV_TO2 = 0.276201

_iza_sc_FrameworkDensity = 21.215478

_iza_sc_avgTD10 = 956.833

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 64 97 135 171 205 247 302 368 442 515 593 
1 4 10 21 39 65 94 126 168 214 257 303 361 434 517 600 
1 4 10 21 40 67 94 122 163 213 262 311 365 427 501 590 
1 4 10 19 33 54 81 118 163 214 270 328 380 429 484 547 
1 4 9 17 29 48 75 107 150 203 257 313 368 422 479 536 
1 4 9 16 25 40 66 102 148 203 264 328 387 436 477 520

loop_
_iza_sc_VertexSymbols
4.5.6.8.8.8_{2}
4.5.4.8_{2}.6.12
4.5.4.8_{2}.6.12
4.6.4.6.5.8_{2}
4.5.4.6.4.8
4.4.4.8_{2}.6.6

#MMJT_TO_anneal_parms 59 22.084373151 16.069741124 0.385431751 0.468670301 0.007556774 0.265212652 0.396543616 0.149317126 0.439177347 0.295122337 0.161666134 0.288064355 0.205367366 0.000000258 0.300838922 0.216676373 0.141303644 0.136773704 0.136194056 0.102476568 0.410107263 0.544697890 0.020585020 0.336592982 0.450042572 0.094582152 0.345432039 0.473375012 -0.078139327 0.279803810 0.384986968 0.431193569 0.150196839 0.324664188 0.224324148 -0.093442232 0.480281178 0.330352820 0.218978716 0.150360490 0.359841725 0.286920267 0.173947367 0.247893588 0.121398273 0.010556162 0.340381496 0.232237743 0.059592256 0.151205739 0.174989440 0.215877834 0.197063556 0.142198908 0.131732321 0.151370307 0.135846770 0.059943052 0.136436375 0.276201277
# 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 7 3
# 3 37 3
# 3 0 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5