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189_5_15479769 Dupes Run TOTOPOL

Structure Data

Name

189_5_15479769

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

24.669

UC volume (Å³)

1499.879

avg. TD₁₀

1069

Lattice Parameters

13.482

9.529

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 26 40 68 104 156 216 276 324 388 458 548 612
VS T1	3.3.8.8.8.8
CS T2	1 4 8 15 29 50 78 117 166 223 276 336 402 473 552 622
VS T2	3.3.6.8.6.8
CS T3	1 4 12 28 50 76 108 148 188 229 294 370 434 514 600 691
VS T3	6.6.6.6.6.6
CS T4	1 4 9 19 36 58 93 138 182 230 288 352 415 484 567 663
VS T4	3.6.4.6.8.12
CS T5	1 4 11 25 46 75 108 142 187 244 299 358 435 519 597 683
VS T5	4.6.6.8_{3}.6_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
3.91	1.11	1.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_15479769_bgbmin.cif
# energy = 0.228768
#FD = 24.67 T-atoms/1000 Angstroms^3

_cell_length_a           13.4816
_cell_length_b           13.4816
_cell_length_c           9.5289
_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 0.34313 0.21782 0.15045
O O_11_1 0.40425 0.22616 0.00000
O O_11_2 0.22551 0.22551 0.12836
O O_12_1 0.32947 0.11237 0.24559
O O_15_1 0.42270 0.31889 0.25433
Si Si2 0.44345 0.12613 0.33259
O O_22_1 0.44709 0.16397 0.50000
O O_22_2 0.43177 0.00000 0.32963
O O_23_1 0.55901 0.21739 0.24223
Si Si3 0.66667 0.33333 0.17834
O O_33_1 0.66667 0.33333 0.00000
Si Si4 0.12947 0.12947 0.50000
O O_44_1 0.11619 0.00000 0.50000
O O_45_1 0.21646 0.21646 0.38544
Si Si5 0.34046 0.34046 0.35695
O O_55_1 0.40340 0.40340 0.50000

_iza_sc_Energy_eV_TO2 = 0.228768

_iza_sc_FrameworkDensity = 24.668828

_iza_sc_avgTD10 = 1067.541

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 58 93 138 182 230 288 352 415 484 567 663 
1 4 11 25 46 75 108 142 187 244 299 358 435 519 597 683 
1 4 12 28 50 76 108 148 188 229 294 370 434 514 600 691 
1 4 8 16 26 40 68 104 156 216 276 324 388 458 548 612 
1 4 8 15 29 50 78 117 166 223 276 336 402 473 552 622

loop_
_iza_sc_VertexSymbols
3.6.4.6.8.12
4.6.6.8_{3}.6_{2}.8_{3}
6.6.6.6.6.6
3.3.8.8.8.8
3.3.6.8.6.8

#MMJT_TO_anneal_parms 33 13.481556110 9.528894542 0.343130208 0.217822484 0.150454504 0.443454656 0.126126486 0.332593415 0.178341748 0.129465851 0.340456628 0.356948902 0.404254265 0.226161310 0.225508230 0.128355954 0.329466012 0.112372077 0.245589754 0.422704606 0.318893752 0.254325219 0.447093758 0.163966896 0.431774098 0.329628629 0.559013094 0.217391747 0.242232389 0.116191124 0.216458106 0.385442194 0.403397193 0.228767837
# Graph Descriptor
# 189
# 5
# 0 0 2 10 13 
# 11
# 0 5 0
# 0 25 0
# 0 0 1
# 0 0 4
# 1 6 1
# 1 26 1
# 1 0 2
# 2 5 2
# 3 1 3
# 3 0 4
# 4 6 4