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229_5_2699365 Dupes Run TOTOPOL

Structure Data

Name

229_5_2699365

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

5.885

UC volume (Å³)

81563.559

avg. TD₁₀

287

Lattice Parameters

43.368

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 19 21 23 26 32 41 54 71 89 107 125 145
VS T1	4.6.4.6.4.8
CS T2	1 4 8 13 20 27 32 37 45 56 67 77 90 110 135 156
VS T2	4.4.4.6.4.24
CS T3	1 4 8 12 16 21 28 37 46 52 59 73 94 116 131 143
VS T3	4.4.4.6.4.6
CS T4	1 4 9 15 19 23 31 41 51 59 67 81 100 118 132 147
VS T4	4.6.4.6.4.24
CS T5	1 4 8 12 17 24 30 32 35 46 62 75 86 104 131 155
VS T5	4.4.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_2699365_bgbmin.cif
# energy = 0.447428
#FD = 5.88 T-atoms/1000 Angstroms^3

_cell_length_a           43.3676
_cell_length_b           43.3676
_cell_length_c           43.3676
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41358 0.26939 0.03840
O O_11_1 0.43151 0.25000 0.06849
O O_11_2 0.41111 0.25820 0.00000
O O_12_1 0.38886 0.29924 0.04761
O O_13_1 0.46195 0.21067 0.05831
Si Si2 0.38947 0.33840 0.03712
O O_22_1 0.38975 0.33935 0.00000
O O_22_2 0.35823 0.35823 0.04815
O O_24_1 0.42108 0.35682 0.04868
Si Si3 0.46455 0.19647 0.02707
O O_33_1 0.45556 0.21957 0.00000
O O_33_2 0.47197 0.30908 0.00000
O O_34_1 0.44366 0.16719 0.02813
Si Si4 0.45850 0.13839 0.04149
O O_44_1 0.46104 0.36361 0.00000
O O_45_1 0.44427 0.10780 0.02953
Si Si5 0.46277 0.07581 0.03094
O O_55_1 0.45626 0.05643 0.00000
O O_55_2 0.46403 0.42143 0.00000
O O_55_3 0.44683 0.05861 0.05861

_iza_sc_Energy_eV_TO2 = 0.447428

_iza_sc_FrameworkDensity = 5.884977

_iza_sc_avgTD10 = 286.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 19 23 31 41 51 59 67 81 100 118 132 147 
1 4 8 13 20 27 32 37 45 56 67 77 90 110 135 156 
1 4 8 12 16 21 28 37 46 52 59 73 94 116 131 143 
1 4 8 12 17 24 30 32 35 46 62 75 86 104 131 155 
1 4 9 15 19 21 23 26 32 41 54 71 89 107 125 145

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.24
4.4.4.6.4.24
4.4.4.6.4.6
4.4.4.6.4.6
4.6.4.6.4.8

#MMJT_TO_anneal_parms 50 43.367609011 0.413582871 0.269391151 0.038402301 0.389470771 0.338400666 0.037118514 0.464550528 0.196467316 0.027070521 0.458504880 0.138390701 0.041494776 0.462774328 0.075807498 0.030944805 0.068487216 0.411112445 0.258200461 0.388859516 0.299240789 0.047610618 0.461948591 0.210666040 0.058308616 0.389748676 0.339353858 0.358233535 0.048148260 0.421075904 0.356822964 0.048677211 0.455559491 0.219565024 0.471971222 0.309081876 0.443659075 0.167191468 0.028131785 0.461041806 0.363612336 0.444265376 0.107801111 0.029533535 0.456255417 0.056429869 0.464033422 0.421425730 0.446825643 0.058610764 0.447428195
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 48 0
# 0 53 0
# 0 0 1
# 0 48 2
# 1 53 1
# 1 76 1
# 1 48 3
# 2 53 2
# 2 57 2
# 2 0 3
# 3 57 3
# 3 0 4
# 4 53 4
# 4 57 4
# 4 84 4