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229_4_224344 Dupes Run TOTOPOL

Structure Data

Name

229_4_224344

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

2.815

UC volume (Å³)

76741.243

avg. TD₁₀

107

Lattice Parameters

42.495

90.000

Topological Data

CS and VS

CS T1	1 4 6 5 6 8 9 15 22 20 12 9 15 22 26 39
VS T1	3.4.4.4.4.0
CS T2	1 4 8 8 7 11 14 12 8 10 20 24 22 29 39 38
VS T2	3.3.0.0.0.0
CS T3	1 4 6 8 5 7 14 16 13 14 17 18 16 19 35 46
VS T3	3.3.4.0.4.0
CS T4	1 4 7 10 14 14 9 6 9 14 17 24 37 42 32 21
VS T4	3.4.4.0.4.0

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 1.009

data_229_4_224344_bgbmin.cif
# energy = 0.298867
#FD = 2.81 T-atoms/1000 Angstroms^3

_cell_length_a           42.4955
_cell_length_b           42.4955
_cell_length_c           42.4955
_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 0.46357 0.21954 0.03445
O O_11_1 0.44719 0.25000 0.05281
O O_11_2 0.44744 0.21426 0.00000
O O_11_3 0.46921 0.27097 0.00000
O O_13_1 0.44913 0.31543 0.03157
Si Si2 0.50000 0.39210 0.00000
O O_23_1 0.46734 0.37114 0.00000
O O_24_1 0.46763 0.08677 0.00000
Si Si3 0.46347 0.33273 0.00000
O O_33_1 0.50000 0.32367 0.00000
Si Si4 0.46387 0.04851 0.00000
O O_44_1 0.50000 0.04108 0.00000
O O_44_2 0.44952 0.03239 0.03239

_iza_sc_Energy_eV_TO2 = 0.298867

_iza_sc_FrameworkDensity = 2.814651

_iza_sc_avgTD10 = 106.111

loop_
_iza_sc_CoordinationSequence
1 4 6 5 6 8 9 15 22 20 12 9 15 22 26 39 
1 4 8 8 7 11 14 12 8 10 20 24 22 29 39 38 
1 4 6 8 5 7 14 16 13 14 17 18 16 19 35 46 
1 4 7 10 14 14 9 6 9 14 17 24 37 42 32 21

loop_
_iza_sc_VertexSymbols
3.4.4.4.4.0
3.3.0.0.0.0
3.3.4.0.4.0
3.4.4.0.4.0

#MMJT_TO_anneal_parms 25 42.495510554 0.463574981 0.219542670 0.034449591 0.392100436 0.463466655 0.332732221 0.463866228 0.048508310 0.052807242 0.447443869 0.214263217 0.469210670 0.270969261 0.449129444 0.315431866 0.031574694 0.467342080 0.371135282 0.467629133 0.086768092 0.323674859 0.041081797 0.449522578 0.032392444 0.298866930
# Graph Descriptor
# 229
# 4
# 0 1 10 10 
# 9
# 0 48 0
# 0 53 0
# 0 57 0
# 0 48 2
# 1 0 2
# 1 43 3
# 2 5 2
# 3 5 3
# 3 32 3