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191_5_160813 Dupes Run TOTOPOL

Structure Data

Name

191_5_160813

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

15.118

UC volume (Å³)

7143.996

avg. TD₁₀

664

Lattice Parameters

24.841

13.368

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 27 39 57 80 106 137 173 214 260 305 349 395
VS T1	4.6_{2}.4.6_{2}.4.12
CS T2	1 4 9 18 30 41 57 85 119 150 172 191 227 281 339 394
VS T2	4.6.4.6.4.10
CS T3	1 4 9 16 25 39 60 83 105 133 172 214 254 294 337 390
VS T3	4.4.4.6.6_{2}.8_{2}
CS T4	1 4 9 17 29 45 64 85 108 136 172 213 254 291 331 383
VS T4	4.4.4.8_{2}.6_{2}.8_{2}
CS T5	1 4 10 18 27 41 60 84 115 145 169 198 240 292 346 390
VS T5	4.4.6.6_{2}.6_{2}.10

Topological Spheres data

D_i	D_f	D_sf
10.73	7.51	5.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_160813_bgbmin.cif
# energy = 0.004720
#FD = 15.12 T-atoms/1000 Angstroms^3

_cell_length_a           24.8408
_cell_length_b           24.8408
_cell_length_c           13.3684
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33662 0.10929 0.11314
O O_11_1 0.30990 0.09253 0.00000
O O_11_2 0.36724 0.18362 0.13118
O O_12_1 0.28016 0.07211 0.19110
O O_13_1 0.38815 0.08839 0.12918
Si Si2 0.26062 0.06958 0.30705
O O_22_1 0.23587 0.11793 0.32528
O O_22_2 0.20568 0.00000 0.33408
O O_24_1 0.31990 0.08779 0.37856
Si Si3 0.42638 0.07415 0.21295
O O_33_1 0.39204 0.00000 0.23532
O O_34_1 0.43022 0.11137 0.31483
O O_35_1 0.49615 0.09847 0.17216
Si Si4 0.39381 0.13590 0.38531
O O_44_1 0.41674 0.13997 0.50000
O O_44_2 0.40860 0.20430 0.34867
Si Si5 0.53744 0.07487 0.11296
O O_55_1 0.50000 0.00000 0.10852
O O_55_2 0.55131 0.10262 0.00000

_iza_sc_Energy_eV_TO2 = 0.004720

_iza_sc_FrameworkDensity = 15.117657

_iza_sc_avgTD10 = 663.111

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 39 60 83 105 133 172 214 254 294 337 390 
1 4 9 17 27 39 57 80 106 137 173 214 260 305 349 395 
1 4 10 18 27 41 60 84 115 145 169 198 240 292 346 390 
1 4 9 17 29 45 64 85 108 136 172 213 254 291 331 383 
1 4 9 18 30 41 57 85 119 150 172 191 227 281 339 394

loop_
_iza_sc_VertexSymbols
4.4.4.6.6_{2}.8_{2}
4.6_{2}.4.6_{2}.4.12
4.4.6.6_{2}.6_{2}.10
4.4.4.8_{2}.6_{2}.8_{2}
4.6.4.6.4.10

#MMJT_TO_anneal_parms 47 24.840754811 13.368388693 0.336616924 0.109293165 0.113135956 0.260623013 0.069578725 0.307048146 0.426376500 0.074151858 0.212950863 0.393812510 0.135897860 0.385309739 0.074872859 0.112964807 0.309898066 0.092527145 0.183620783 0.131177253 0.280164206 0.072109603 0.191100458 0.388147115 0.088385577 0.129183844 0.117933088 0.325281895 0.205683145 0.334077979 0.319902440 0.087785196 0.378558115 0.392039019 0.235318739 0.430219481 0.111367131 0.314828526 0.496150342 0.098473833 0.172160529 0.416740491 0.139968751 0.204300582 0.348668078 0.108516220 0.102621071 0.004719946
# Graph Descriptor
# 191
# 5
# 0 0 0 0 18 
# 14
# 0 33 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 47 1
# 1 49 1
# 1 0 3
# 2 49 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 47 3
# 4 6 4
# 4 21 4