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229_5_10076544 Dupes Run TOTOPOL

Structure Data

Name

229_5_10076544

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

2.623

UC volume (Å³)

109789.393

avg. TD₁₀

163

Lattice Parameters

47.884

90.000

Topological Data

CS and VS

CS T1	1 4 7 9 12 14 17 22 21 27 28 36 40 52 58 68
VS T1	3.6.3.6.4.0
CS T2	1 4 7 10 10 14 17 20 23 28 32 36 40 48 58 72
VS T2	3.6_{2}.3.6_{2}.4.0
CS T3	1 4 7 10 10 17 15 19 21 26 32 38 40 50 54 68
VS T3	3.4.4.6_{3}.4.6_{4}
CS T4	1 4 8 11 13 12 14 15 20 26 32 38 44 46 52 60
VS T4	4.6_{2}.4.6_{2}.4_{2}.8
CS T5	1 4 6 11 10 16 18 23 22 26 25 36 44 56 56 68
VS T5	3.6_{2}.3.0.3.0

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_10076544_bgbmin.cif
# energy = 0.872090
#FD = 2.62 T-atoms/1000 Angstroms^3

_cell_length_a           47.8836
_cell_length_b           47.8836
_cell_length_c           47.8836
_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 0.47583 0.37092 0.02392
O O_11_1 0.45200 0.13145 0.00000
O O_12_1 0.47011 0.40431 0.02658
O O_13_1 0.44203 0.37749 0.02777
O O_14_1 0.46004 0.34040 0.02645
Si Si2 0.47137 0.42491 0.00000
O O_22_1 0.50000 0.44291 0.00000
O O_22_2 0.44468 0.44468 0.00000
Si Si3 0.42215 0.37393 0.00000
O O_33_1 0.39577 0.39577 0.00000
O O_34_1 0.41222 0.34126 0.00000
Si Si4 0.44366 0.32713 0.00000
O O_45_1 0.44428 0.29233 0.00000
Si Si5 0.47132 0.27082 0.00000
O O_55_1 0.50000 0.28906 0.00000
O O_55_2 0.47270 0.25000 0.02730

_iza_sc_Energy_eV_TO2 = 0.872090

_iza_sc_FrameworkDensity = 2.623200

_iza_sc_avgTD10 = 161.667

loop_
_iza_sc_CoordinationSequence
1 4 7 10 10 17 15 19 21 26 32 38 40 50 54 68 
1 4 8 11 13 12 14 15 20 26 32 38 44 46 52 60 
1 4 7 10 10 14 17 20 23 28 32 36 40 48 58 72 
1 4 7 9 12 14 17 22 21 27 28 36 40 52 58 68 
1 4 6 11 10 16 18 23 22 26 25 36 44 56 56 68

loop_
_iza_sc_VertexSymbols
3.4.4.6_{3}.4.6_{4}
4.6_{2}.4.6_{2}.4_{2}.8
3.6_{2}.3.6_{2}.4.0
3.6.3.6.4.0
3.6_{2}.3.0.3.0

#MMJT_TO_anneal_parms 32 47.883627430 0.475827294 0.370922945 0.023922150 0.471369297 0.424905606 0.422148258 0.373931703 0.443661372 0.327126924 0.471319581 0.270819871 0.451997076 0.131448697 0.470112818 0.404307024 0.026583158 0.442028935 0.377492261 0.027766632 0.460043721 0.340395200 0.026447957 0.442912603 0.444681773 0.395767718 0.412219238 0.341263145 0.444282196 0.292334769 0.289059638 0.027298740 0.872090184
# Graph Descriptor
# 229
# 5
# 0 10 10 10 10 
# 11
# 0 57 0
# 0 0 1
# 0 0 2
# 0 0 3
# 1 5 1
# 1 24 1
# 2 24 2
# 2 0 3
# 3 0 4
# 4 5 4
# 4 43 4