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194_6_102367716 Dupes Run TOTOPOL

Structure Data

Name

194_6_102367716

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

16.092

UC volume (Å³)

8948.369

avg. TD₁₀

626

Lattice Parameters

24.840

16.747

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 17 27 44 61 78 103 132 167 209 254 303 353 399
VS T1	4.4.5_{2}.6.5_{2}.8
CS T2	1 4 10 18 27 41 60 77 97 126 159 198 247 296 346 399
VS T2	4.4.6.6_{2}.6_{2}.8
CS T3	1 4 9 17 28 40 53 70 93 119 148 186 234 288 344 397
VS T3	4.4.4.6.6.10
CS T4	1 4 10 20 32 44 61 86 111 136 166 204 254 304 350 402
VS T4	4.4.6_{2}.8.6_{2}.10
CS T5	1 4 9 14 22 40 60 76 94 122 158 206 250 284 324 378
VS T5	4.4.4.5_{2}.5_{2}.8
CS T6	1 4 10 16 29 46 61 75 102 130 159 200 242 289 337 387
VS T6	4.4.5.5.5.5

Topological Spheres data

D_i	D_f	D_sf
14.05	12.01	2.55

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102367716_bgbmin.cif
# energy = 0.237947
#FD = 16.09 T-atoms/1000 Angstroms^3

_cell_length_a           24.8396
_cell_length_b           24.8396
_cell_length_c           16.7465
_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 0.45060 0.43709 0.08830
O O_11_1 0.45190 0.45190 0.00000
O O_11_2 0.52606 0.47394 0.11304
O O_12_1 0.41338 0.46839 0.13193
O O_13_1 0.40957 0.36295 0.06572
Si Si2 0.37501 0.50571 0.10938
O O_22_1 0.42049 0.57951 0.12286
O O_24_1 0.31421 0.48177 0.16639
O O_25_1 0.49369 0.34954 -0.01798
Si Si3 0.30627 0.36607 0.00000
O O_33_1 0.29492 0.29492 0.00000
O O_34_1 0.30190 0.38297 0.09536
O O_35_1 0.38033 0.25467 0.03633
Si Si4 0.26684 0.40767 0.16061
O O_44_1 0.26214 0.37862 0.25000
O O_44_2 0.19722 0.39444 0.13237
Si Si5 0.45718 0.28658 0.03649
O O_55_1 0.47579 0.23790 0.00226
O O_56_1 0.48218 0.30510 0.12608
Si Si6 0.55310 0.33412 0.15444
O O_66_1 0.55443 0.33656 0.25000
O O_66_2 0.59627 0.40373 0.11925
O O_66_3 0.57952 0.28976 0.12473

_iza_sc_Energy_eV_TO2 = 0.237947

_iza_sc_FrameworkDensity = 16.092384

_iza_sc_avgTD10 = 625.000

loop_
_iza_sc_CoordinationSequence
1 4 9 14 22 40 60 76 94 122 158 206 250 284 324 378 
1 4 10 17 27 44 61 78 103 132 167 209 254 303 353 399 
1 4 10 16 29 46 61 75 102 130 159 200 242 289 337 387 
1 4 10 20 32 44 61 86 111 136 166 204 254 304 350 402 
1 4 10 18 27 41 60 77 97 126 159 198 247 296 346 399 
1 4 9 17 28 40 53 70 93 119 148 186 234 288 344 397

loop_
_iza_sc_VertexSymbols
4.4.4.5_{2}.5_{2}.8
4.4.5_{2}.6.5_{2}.8
4.4.5.5.5.5
4.4.6_{2}.8.6_{2}.10
4.4.6.6_{2}.6_{2}.8
4.4.4.6.6.10

#MMJT_TO_anneal_parms 59 24.839579581 16.746459437 0.450600631 0.437094804 0.088303529 0.375010294 0.505706676 0.109383511 0.306273547 0.366074301 0.000000573 0.266835313 0.407672946 0.160613041 0.457175777 0.286581779 0.036493849 0.553097696 0.334123039 0.154435687 0.451896129 0.473938573 0.113035831 0.413382663 0.468390168 0.131933966 0.409567589 0.362948415 0.065716857 0.579506202 0.122859899 0.314211607 0.481774517 0.166389181 0.493690810 0.349537202 -0.017981918 0.294916380 0.301898617 0.382972444 0.095357729 0.380329125 0.254668078 0.036331722 0.262143260 0.378620751 0.394440881 0.132373450 0.237896895 0.002262073 0.482180212 0.305097985 0.126076876 0.554432621 0.336557194 0.403730238 0.119253803 0.289759028 0.124732979 0.237946814
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 7 4
# 2 7 2
# 2 0 3
# 2 7 4
# 3 26 3
# 3 35 3
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5