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229_5_2251582 Dupes Run TOTOPOL

Structure Data

Name

229_5_2251582

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

6.097

UC volume (Å³)

78732.395

avg. TD₁₀

287

Lattice Parameters

42.860

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
38.29	18.83	18.83

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_2251582_bgbmin.cif
# energy = 0.471375
#FD = 6.10 T-atoms/1000 Angstroms^3

_cell_length_a           42.8599
_cell_length_b           42.8599
_cell_length_c           42.8599
_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 0.41174 0.26762 0.03819
O O_11_1 0.43024 0.25000 0.06976
O O_11_2 0.40669 0.25336 0.00000
O O_12_1 0.43942 0.28284 0.03213
O O_13_1 0.38994 0.30037 0.04741
Si Si2 0.46763 0.29937 0.03236
O O_22_1 0.47067 0.31168 0.00000
O O_22_2 0.46183 0.22082 0.00000
O O_24_1 0.44506 0.17062 0.03078
Si Si3 0.39131 0.33975 0.03748
O O_33_1 0.39269 0.34085 0.00000
O O_33_2 0.35937 0.35937 0.04784
O O_34_1 0.45029 0.14101 0.07776
Si Si4 0.45921 0.13754 0.04078
O O_44_1 0.46036 0.36597 0.00000
O O_45_1 0.44361 0.10730 0.02898
Si Si5 0.46157 0.07435 0.02948
O O_55_1 0.45105 0.05341 0.00000
O O_55_2 0.46841 0.42442 0.00000
O O_55_3 0.44011 0.44011 0.05263

_iza_sc_Energy_eV_TO2 = 0.471375

_iza_sc_FrameworkDensity = 6.096604

_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 12 16 21 28 37 46 52 59 73 94 116 131 143 
1 4 8 13 20 27 32 37 45 56 67 77 90 110 135 156 
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
4.4.4.6.4.6
4.4.4.6.4.24
4.4.4.6.4.6
4.6.4.6.4.8

#MMJT_TO_anneal_parms 50 42.859892589 0.411735769 0.267620381 0.038186674 0.467631236 0.299373271 0.032362165 0.391307302 0.339750863 0.037480464 0.459213202 0.137539469 0.040776028 0.461565597 0.074352776 0.029475987 0.069756424 0.406689196 0.253355340 0.439416490 0.282839074 0.032129718 0.389942561 0.300367629 0.047413930 0.470671653 0.311677707 0.461826635 0.220824724 0.445063833 0.170619879 0.030778130 0.392691301 0.340846726 0.359372094 0.047836622 0.450290670 0.141009751 0.077757165 0.460360057 0.365965643 0.443614374 0.107301600 0.028976131 0.451046022 0.053405793 0.468408759 0.424424311 0.440106345 0.052634438 0.471374723
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 48 0
# 0 53 0
# 0 0 1
# 0 0 2
# 1 53 1
# 1 57 1
# 1 48 3
# 2 53 2
# 2 76 2
# 2 48 3
# 3 57 3
# 3 0 4
# 4 53 4
# 4 57 4
# 4 84 4