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191_5_700460 Dupes Run TOTOPOL

Structure Data

Name

191_5_700460

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

18.234

UC volume (Å³)

1974.349

avg. TD₁₀

876

Lattice Parameters

9.865

23.427

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 56 76 109 148 184 221 277 340 382 418 494
VS T1	4.8_{4}.4.8_{4}.4.8_{4}
CS T2	1 4 12 23 35 57 83 107 138 181 230 271 321 395 458 495
VS T2	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
CS T3	1 4 10 21 37 56 79 108 141 176 218 272 331 389 453 525
VS T3	4.6.4.6.6.6_{2}
CS T4	1 4 10 21 38 60 84 111 145 188 234 273 313 369 438 502
VS T4	4_{2}.6.6_{2}.6_{2}.6_{2}.6_{2}
CS T5	1 4 10 20 37 60 85 119 160 187 209 262 334 380 412 486
VS T5	4.8_{4}.4.8_{4}.4.8_{4}

Topological Spheres data

D_i	D_f	D_sf
6.05	3.15	2.54

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_700460_bgbmin.cif
# energy = 0.034130
#FD = 18.23 T-atoms/1000 Angstroms^3

_cell_length_a           9.8648
_cell_length_b           9.8648
_cell_length_c           23.4270
_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 0.66667 0.33333 0.06896
O O_11_1 0.66667 0.33333 0.00000
O O_14_1 0.48682 0.24341 0.09102
Si Si2 0.66667 0.33333 0.22574
O O_23_1 0.66667 0.33333 0.29446
O O_24_1 0.48681 0.24341 0.20368
Si Si3 0.66667 0.33333 0.36317
O O_35_1 0.48816 0.24408 0.38592
Si Si4 0.37742 0.18871 0.14735
O O_44_1 0.26743 0.00000 0.14735
Si Si5 0.37252 0.18626 0.43951
O O_55_1 0.26265 0.00000 0.43580
O O_55_2 0.46617 0.23308 0.50000

_iza_sc_Energy_eV_TO2 = 0.034130

_iza_sc_FrameworkDensity = 18.233929

_iza_sc_avgTD10 = 875.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 60 85 119 160 187 209 262 334 380 412 486 
1 4 10 22 40 56 76 109 148 184 221 277 340 382 418 494 
1 4 12 23 35 57 83 107 138 181 230 271 321 395 458 495 
1 4 10 21 38 60 84 111 145 188 234 273 313 369 438 502 
1 4 10 21 37 56 79 108 141 176 218 272 331 389 453 525

loop_
_iza_sc_VertexSymbols
4.8_{4}.4.8_{4}.4.8_{4}
4.8_{4}.4.8_{4}.4.8_{4}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4_{2}.6.6_{2}.6_{2}.6_{2}.6_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 21 9.864782198 23.426995965 0.068960820 0.225739355 0.363174884 0.188708644 0.147353336 0.186259940 0.439508914 0.243408402 0.091019153 0.294456858 0.243407021 0.203683700 0.244080701 0.385921405 0.267425299 0.147354386 0.262648818 0.435795427 0.233083069 0.034130032
# Graph Descriptor
# 191
# 5
# 2 2 2 19 19 
# 8
# 0 17 0
# 0 0 3
# 1 0 2
# 1 0 3
# 2 0 4
# 3 7 3
# 4 7 4
# 4 24 4