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74_3_2313130 Dupes Run TOTOPOL

Structure Data

Name

74_3_2313130

Type Code

AEL

Spacegroup

I m m a

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

20.220

UC volume (Å³)

1978.211

avg. TD₁₀

905

Lattice Parameters

8.077

18.546

13.206

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 38 58 85 115 148 188 234 280 333 390 450 519
VS T1	4.6_{2}.6.6_{3}.6_{2}.6_{3}
CS T2	1 4 11 21 37 59 85 114 150 189 232 279 331 390 455 519
VS T2	4.6_{2}.6.6_{3}.6_{2}.6_{3}
CS T3	1 4 12 24 40 59 84 115 150 186 230 282 336 390 452 520
VS T3	6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
4.96	4.75	1.63

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_2313130_bgbmin.cif
# energy = 0.075723
#FD = 20.22 T-atoms/1000 Angstroms^3

_cell_length_a           8.0770
_cell_length_b           18.5459
_cell_length_c           13.2061
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18594 0.00766 0.36326
O O_11_1 0.25000 0.01768 0.25000
O O_11_2 0.00000 -0.02647 0.36463
O O_12_1 0.18103 -0.04517 1.08115
O O_12_2 0.31524 0.08754 0.08561
Si Si2 0.18295 0.11069 0.00000
O O_22_1 0.00000 0.12159 0.04847
O O_23_1 0.26413 0.18050 0.56580
Si Si3 0.19841 0.25000 0.62810
O O_33_1 0.00000 0.25000 0.62145
O O_33_2 0.25000 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.075723

_iza_sc_FrameworkDensity = 20.220312

_iza_sc_avgTD10 = 903.800

loop_
_iza_sc_CoordinationSequence
1 4 11 21 37 59 85 114 150 189 232 279 331 390 455 519 
1 4 11 22 38 58 85 115 148 188 234 280 333 390 450 519 
1 4 12 24 40 59 84 115 150 186 230 282 336 390 452 520

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 26 8.076976664 18.545904732 13.206121332 0.185942430 0.007655797 0.363263908 0.182948154 0.110694292 0.000000430 0.198406367 0.628104435 0.017675642 -0.026469295 0.364632524 0.181025931 -0.045170987 1.081152622 0.315244940 0.087540574 0.085608281 0.121586904 0.048474956 0.264125193 0.180503142 0.565796379 0.621450060 0.075722562
# Graph Descriptor
# 74
# 3
# 0 0 12 
# 8
# 0 8 0
# 0 21 0
# 0 6 1
# 0 8 1
# 1 21 1
# 1 8 2
# 2 3 2
# 2 9 2