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191_5_114046 Dupes Run TOTOPOL

Structure Data

Name

191_5_114046

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.850

UC volume (Å³)

5440.887

avg. TD₁₀

887

Lattice Parameters

28.186

7.908

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 48 69 95 130 171 215 265 323 386 451 520
VS T1	4.4.4.6.6.12
CS T2	1 4 10 21 40 65 93 123 157 196 243 296 352 415 479 544
VS T2	4.8_{2}.4.8_{2}.5.6
CS T3	1 4 11 23 38 58 84 114 152 197 241 287 342 404 471 543
VS T3	4.6.5.6.6.8_{3}
CS T4	1 4 10 22 41 63 88 120 157 197 241 292 349 406 470 547
VS T4	4.5.4.6.8.8
CS T5	1 4 10 21 35 51 75 108 143 180 226 280 336 394 459 531
VS T5	4.6.4.6_{2}.8_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
8.39	7.46	1.71

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_114046_bgbmin.cif
# energy = 0.004378
#FD = 19.85 T-atoms/1000 Angstroms^3

_cell_length_a           28.1860
_cell_length_b           28.1860
_cell_length_c           7.9081
_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 0.51922 0.14868 0.18642
O O_11_1 0.52919 0.17659 0.00000
O O_11_2 0.56764 0.13528 0.22789
O O_12_1 0.46081 0.09203 0.18735
O O_15_1 0.51850 0.18961 0.33089
Si Si2 0.40791 0.06184 0.31025
O O_22_1 0.42822 0.05946 0.50000
O O_22_2 0.36725 0.00000 0.24310
O O_23_1 0.37579 0.09609 0.31254
Si Si3 0.34766 0.12069 0.18879
O O_33_1 0.37259 0.12745 0.00000
O O_33_2 0.36006 0.18003 0.25784
O O_34_1 0.28208 0.07925 0.18320
Si Si4 0.22991 0.06154 0.30561
O O_44_1 0.24866 0.06339 0.50000
O O_44_2 0.20687 0.10343 0.28054
O O_44_3 0.18217 0.00000 0.25878
Si Si5 0.55294 0.22029 0.50000
O O_55_1 0.60978 0.21957 0.50000
O O_55_2 0.56643 0.28322 0.50000

_iza_sc_Energy_eV_TO2 = 0.004378

_iza_sc_FrameworkDensity = 19.849813

_iza_sc_avgTD10 = 885.889

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 88 120 157 197 241 292 349 406 470 547 
1 4 11 23 38 58 84 114 152 197 241 287 342 404 471 543 
1 4 10 21 35 51 75 108 143 180 226 280 336 394 459 531 
1 4 9 17 30 48 69 95 130 171 215 265 323 386 451 520 
1 4 10 21 40 65 93 123 157 196 243 296 352 415 479 544

loop_
_iza_sc_VertexSymbols
4.5.4.6.8.8
4.6.5.6.6.8_{3}
4.6.4.6_{2}.8_{2}.8_{3}
4.4.4.6.6.12
4.8_{2}.4.8_{2}.5.6

#MMJT_TO_anneal_parms 48 28.185976643 7.908070627 0.519215894 0.148675859 0.186416540 0.407907967 0.061837572 0.310253715 0.347663967 0.120690347 0.188787877 0.229907919 0.061541938 0.305606977 0.552938308 0.220292164 0.529186688 0.176592766 0.135281587 0.227891688 0.460811587 0.092033303 0.187354872 0.518504151 0.189605213 0.330892897 0.428223477 0.059457556 0.367253600 0.243101250 0.375789791 0.096088275 0.312541430 0.372586812 0.127445963 0.180027598 0.257837476 0.282082629 0.079248696 0.183197853 0.248655182 0.063392608 0.103434164 0.280542350 0.182174872 0.258784287 0.219567556 0.283215721 0.004378136
# Graph Descriptor
# 191
# 5
# 0 0 0 0 15 
# 15
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 4
# 1 34 1
# 1 49 1
# 1 0 2
# 2 33 2
# 2 47 2
# 2 0 3
# 3 34 3
# 3 47 3
# 3 49 3
# 4 22 4
# 4 24 4