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189_5_2912135 Dupes Run TOTOPOL

Structure Data

Name

189_5_2912135

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

16.862

UC volume (Å³)

3558.302

avg. TD₁₀

801

Lattice Parameters

13.475

22.627

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 20 33 52 74 102 134 167 206 251 299 346 399 463
VS T1	4.5.5.8_{2}.6.6_{2}
CS T2	1 4 10 20 33 50 73 101 133 168 207 250 296 348 403 457
VS T2	4.5.4.6.6.10
CS T3	1 4 10 17 32 52 70 103 136 162 204 250 294 347 406 458
VS T3	3.6.5.5.5.5

Topological Spheres data

D_i	D_f	D_sf
8.13	6.96	2.17

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_2912135_bgbmin.cif
# energy = 0.003071
#FD = 16.86 T-atoms/1000 Angstroms^3

_cell_length_a           13.4754
_cell_length_b           13.4754
_cell_length_c           22.6271
_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 0.52439 0.23109 0.25035
O O_11_1 0.63111 0.20684 0.25037
O O_12_1 0.44642 0.17523 0.19189
O O_13_1 0.44626 0.17525 0.30883
Si Si2 0.45346 0.13408 0.12547
O O_22_1 0.35849 0.00000 0.11755
O O_24_1 0.42866 0.20940 0.07808
O O_24_2 0.57241 0.41971 0.11432
Si Si3 0.45396 0.13398 0.37511
O O_33_1 0.35888 0.00000 0.38308
O O_35_1 0.42957 0.20924 0.42272
O O_35_2 0.58077 0.15218 0.38575
Si Si4 0.47429 0.34416 0.06627
O O_44_1 0.52670 0.37787 0.00000
O O_44_2 0.36871 0.36871 0.07301
Si Si5 0.47322 0.34381 0.43375
O O_55_1 0.52518 0.37943 0.50000
O O_55_2 0.36660 0.36660 0.42620

_iza_sc_Energy_eV_TO2 = 0.003071

_iza_sc_FrameworkDensity = 16.861923

_iza_sc_avgTD10 = 799.800

loop_
_iza_sc_CoordinationSequence
1 4 10 17 32 52 70 103 136 162 204 250 294 347 406 458 
1 4 11 20 33 52 74 102 134 167 206 251 299 346 399 463 
1 4 11 20 33 52 74 102 134 167 206 251 299 346 399 463 
1 4 10 20 33 50 73 101 133 168 207 250 296 348 403 457 
1 4 10 20 33 50 73 101 133 168 207 250 296 348 403 457

loop_
_iza_sc_VertexSymbols
3.6.5.5.5.5
4.5.5.8_{2}.6.6_{2}
4.5.5.8_{2}.6.6_{2}
4.5.4.6.6.10
4.5.4.6.6.10

#MMJT_TO_anneal_parms 50 13.475415476 22.627114923 0.524390097 0.231089737 0.250354060 0.453456248 0.134081265 0.125468234 0.453956432 0.133980314 0.375114865 0.474289681 0.344156208 0.066269079 0.473224504 0.343807455 0.433747938 0.631106278 0.206840719 0.250365617 0.446417458 0.175234277 0.191888825 0.446255137 0.175251957 0.308831456 0.358486799 0.117554633 0.428663122 0.209396640 0.078084656 0.572413277 0.419708293 0.114317879 0.358876600 0.383080735 0.429571554 0.209235936 0.422720169 0.580766646 0.152182467 0.385753844 0.526697322 0.377874939 0.368710454 0.073005447 0.525177138 0.379425450 0.366595467 0.426195665 0.003071424
# Graph Descriptor
# 189
# 5
# 0 0 0 0 0 
# 13
# 0 2 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 0 3
# 1 2 3
# 2 26 2
# 2 0 4
# 2 2 4
# 3 5 3
# 3 25 3
# 4 6 4
# 4 25 4