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229_4_224886 Dupes Run TOTOPOL

Structure Data

Name

229_4_224886

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

2.072

UC volume (Å³)

104265.648

avg. TD₁₀

Lattice Parameters

47.067

90.000

Topological Data

CS and VS

CS T1	1 4 3 6 8 10 14 14 11 9 10 15 19 26 36 38
VS T1	3.3.3.0.3.0
CS T2	1 4 6 7 8 9 10 9 11 15 16 19 22 26 28 25
VS T2	3.3.4.0.4.0
CS T3	1 4 6 5 8 12 10 11 12 12 14 14 22 29 28 34
VS T3	3.3.0.0.0.0
CS T4	1 4 7 9 10 8 7 9 11 16 22 24 25 23 21 24
VS T4	3.8.4.4.4.0

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_224886_bgbmin.cif
# energy = 0.387872
#FD = 2.07 T-atoms/1000 Angstroms^3

_cell_length_a           47.0667
_cell_length_b           47.0667
_cell_length_c           47.0667
_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 0.46800 0.42368 0.03199
O O_11_1 0.47249 0.43488 0.00000
O O_11_2 0.45308 0.07593 0.00000
O O_11_3 0.44487 0.44487 0.04749
O O_13_1 0.45570 0.39038 0.02857
Si Si2 0.50000 0.32145 0.00000
O O_23_1 0.47109 0.34082 0.00000
O O_24_1 0.46978 0.19662 0.00000
Si Si3 0.46831 0.37531 0.00000
O O_33_1 0.50000 0.38551 0.00000
Si Si4 0.46857 0.23125 0.00000
O O_44_1 0.50000 0.22385 0.00000
O O_44_2 0.47015 0.25000 0.02985

_iza_sc_Energy_eV_TO2 = 0.387872

_iza_sc_FrameworkDensity = 2.071633

_iza_sc_avgTD10 = 98.111

loop_
_iza_sc_CoordinationSequence
1 4 7 9 10 8 7 9 11 16 22 24 25 23 21 24 
1 4 6 5 8 12 10 11 12 12 14 14 22 29 28 34 
1 4 6 7 8 9 10 9 11 15 16 19 22 26 28 25 
1 4 3 6 8 10 14 14 11 9 10 15 19 26 36 38

loop_
_iza_sc_VertexSymbols
3.8.4.4.4.0
3.3.0.0.0.0
3.3.4.0.4.0
3.3.3.0.3.0

#MMJT_TO_anneal_parms 25 47.066685826 0.468001139 0.423675347 0.031986861 0.321454508 0.468314000 0.375305773 0.468572261 0.231249462 0.472491947 0.434881355 0.453081658 0.075926016 0.444874104 0.047490471 0.455696327 0.390380568 0.028574494 0.471089717 0.340824086 0.469777239 0.196624853 0.385510915 0.223849970 0.029846306 0.387871659
# Graph Descriptor
# 229
# 4
# 0 1 10 10 
# 9
# 0 53 0
# 0 57 0
# 0 76 0
# 0 0 2
# 1 0 2
# 1 43 3
# 2 5 2
# 3 5 3
# 3 43 3