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194_5_4618979 Dupes Run TOTOPOL

Structure Data

Name

194_5_4618979

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

13.349

UC volume (Å³)

6591.986

avg. TD₁₀

650

Lattice Parameters

16.439

28.168

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 37 54 79 113 148 175 195 222 269 333 399
VS T1	4.4.4.5.6.12
CS T2	1 4 9 17 29 44 60 78 101 130 165 205 248 290 330 372
VS T2	4.4.4.12.6.6
CS T3	1 4 10 18 26 38 57 82 110 139 166 196 236 285 337 386
VS T3	4.5.4.6.5.12
CS T4	1 4 11 18 24 34 53 85 119 141 156 185 234 295 353 396
VS T4	4.5.5.6.5.6
CS T5	1 4 9 18 24 30 45 79 125 145 150 174 222 286 353 400
VS T5	4.5.4.5.4.5

Topological Spheres data

D_i	D_f	D_sf
10.50	6.49	6.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_4618979_bgbmin.cif
# energy = 0.004531
#FD = 13.35 T-atoms/1000 Angstroms^3

_cell_length_a           16.4386
_cell_length_b           16.4386
_cell_length_c           28.1680
_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 0.18302 0.18416 0.05299
O O_11_1 0.22223 0.22223 0.00000
O O_11_2 0.07005 0.14011 0.05393
O O_11_3 0.20835 0.10418 0.06762
O O_12_1 0.23134 0.26994 0.09058
Si Si2 0.23271 0.28265 0.14771
O O_22_1 0.12856 0.25713 0.16567
O O_23_1 0.30713 0.39068 0.16072
O O_25_1 0.26475 0.21370 0.17306
Si Si3 0.33249 0.47836 0.19552
O O_33_1 0.33100 0.44626 0.25000
O O_33_2 0.43625 0.56375 0.18245
O O_33_3 0.25628 0.51256 0.18864
Si Si4 0.00000 0.00000 0.19275
O O_44_1 0.00000 0.00000 0.25000
O O_45_1 0.10680 0.05340 0.17315
Si Si5 0.21276 0.10638 0.19253
O O_55_1 0.21273 0.10637 0.25000

_iza_sc_Energy_eV_TO2 = 0.004531

_iza_sc_FrameworkDensity = 13.349499

_iza_sc_avgTD10 = 648.545

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 54 79 113 148 175 195 222 269 333 399 
1 4 10 18 26 38 57 82 110 139 166 196 236 285 337 386 
1 4 9 17 29 44 60 78 101 130 165 205 248 290 330 372 
1 4 9 18 24 30 45 79 125 145 150 174 222 286 353 400 
1 4 11 18 24 34 53 85 119 141 156 185 234 295 353 396

loop_
_iza_sc_VertexSymbols
4.4.4.5.6.12
4.5.4.6.5.12
4.4.4.12.6.6
4.5.4.5.4.5
4.5.5.6.5.6

#MMJT_TO_anneal_parms 39 16.438636055 28.167968442 0.183024490 0.184155740 0.052986011 0.232714148 0.282651805 0.147705616 0.332488333 0.478358504 0.195516019 0.192746971 0.106380944 0.192533162 0.222227693 0.140109319 0.053927552 0.104175486 0.067618795 0.231341457 0.269940745 0.090578909 0.257125619 0.165672463 0.307134894 0.390682821 0.160723727 0.264748038 0.213698463 0.173063830 0.330996663 0.446260884 0.563747294 0.182453662 0.512562063 0.188637784 0.053399005 0.173150542 0.106365047 0.004531474
# Graph Descriptor
# 194
# 5
# 0 0 0 1 16 
# 13
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 35 1
# 1 0 2
# 1 0 4
# 2 26 2
# 2 34 2
# 2 35 2
# 3 14 3
# 3 0 4
# 4 18 4