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189_5_13041473 Dupes Run TOTOPOL

Structure Data

Name

189_5_13041473

Type Code

ITT

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

12.935

UC volume (Å³)

3556.382

avg. TD₁₀

626

Lattice Parameters

18.837

11.573

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 18 22 41 61 66 87 133 161 184 237 267 277 353
VS T1	5_{2}.6_{2}.5_{2}.6_{2}.5_{2}.6_{2}
CS T2	1 4 12 18 28 42 55 76 106 135 156 198 234 268 323 373
VS T2	5.10.5.10.5_{2}.6
CS T3	1 4 10 18 30 36 54 79 104 130 178 185 206 288 348 340
VS T3	3.10_{2}.5.5.5.5
CS T4	1 4 9 17 27 39 59 81 95 120 167 206 233 271 310 355
VS T4	4.5.4.6_{2}.4.10

Topological Spheres data

D_i	D_f	D_sf
12.94	11.29	5.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_13041473_bgbmin.cif
# energy = 0.014970
#FD = 12.93 T-atoms/1000 Angstroms^3

_cell_length_a           18.8371
_cell_length_b           18.8371
_cell_length_c           11.5731
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48354 0.39054 0.13330
O O_11_1 0.49885 0.37557 0.00000
O O_11_2 0.40652 0.40652 0.14049
O O_12_1 0.46381 0.30980 0.20864
O O_13_1 0.56506 0.47029 0.18325
Si Si2 0.49313 0.24557 0.24826
O O_23_1 0.42680 0.15290 0.20897
O O_24_1 0.57708 0.26708 0.18703
O O_25_1 0.50380 0.24856 0.38650
Si Si3 0.44807 0.09273 0.13284
O O_33_1 0.46395 0.12381 0.00000
O O_33_2 0.37125 0.00000 0.13853
Si Si4 0.66667 0.33333 0.13951
O O_44_1 0.66667 0.33333 0.00000
Si Si5 0.56172 0.27879 0.50000
O O_55_1 0.61807 0.37818 0.50000

_iza_sc_Energy_eV_TO2 = 0.014970

_iza_sc_FrameworkDensity = 12.934532

_iza_sc_avgTD10 = 624.783

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 39 59 81 95 120 167 206 233 271 310 355 
1 4 12 18 28 42 55 76 106 135 156 198 234 268 323 373 
1 4 9 17 27 39 59 81 95 120 167 206 233 271 310 355 
1 4 12 18 22 41 61 66 87 133 161 184 237 267 277 353 
1 4 10 18 30 36 54 79 104 130 178 185 206 288 348 340

loop_
_iza_sc_VertexSymbols
4.5.4.6_{2}.4.10
5.10.5.10.5_{2}.6
4.5.4.6_{2}.4.10
5_{2}.6_{2}.5_{2}.6_{2}.5_{2}.6_{2}
3.10_{2}.5.5.5.5

#MMJT_TO_anneal_parms 39 18.837099919 11.573065486 0.483536087 0.390541068 0.133296586 0.493129231 0.245574487 0.248257345 0.448072638 0.092734100 0.132842252 0.139505895 0.561720034 0.278786852 0.498845220 0.375571198 0.406522961 0.140492704 0.463813927 0.309802444 0.208635217 0.565062848 0.470288527 0.183249150 0.426797766 0.152903414 0.208965770 0.577079483 0.267084319 0.187031857 0.503800878 0.248561127 0.386496200 0.463953907 0.123811981 0.371252424 0.138533248 0.618073498 0.378184692 0.014969775
# Graph Descriptor
# 189
# 5
# 0 0 0 2 4 
# 11
# 0 5 0
# 0 25 0
# 0 0 1
# 0 4 2
# 1 0 2
# 1 0 3
# 1 0 4
# 2 5 2
# 2 26 2
# 3 5 3
# 4 2 4