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74_3_2314519 Dupes Run TOTOPOL

Structure Data

Name

74_3_2314519

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

19.523

UC volume (Å³)

2048.830

avg. TD₁₀

849

Lattice Parameters

8.055

18.721

13.586

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 55 80 109 139 175 219 262 312 368 424 488
VS T1	4.4.6.6_{3}.6_{3}.8
CS T2	1 4 11 21 35 55 80 106 140 179 219 263 312 365 426 487
VS T2	4.6_{2}.6.6_{2}.6_{2}.6_{2}
CS T3	1 4 10 22 36 55 80 109 140 173 212 262 314 367 426 490
VS T3	4.6.4.6.8_{6}.10

Topological Spheres data

D_i	D_f	D_sf
5.70	4.73	1.45

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_2314519_bgbmin.cif
# energy = 0.005032
#FD = 19.52 T-atoms/1000 Angstroms^3

_cell_length_a           8.0553
_cell_length_b           18.7206
_cell_length_c           13.5864
_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 0.18978 0.02232 0.35556
O O_11_1 0.25000 0.05329 0.25000
O O_11_2 0.00000 -0.00580 0.34693
O O_12_1 0.30925 0.04334 0.61222
O O_12_2 0.20057 0.08505 0.43747
Si Si2 0.18970 0.10771 0.96759
O O_22_1 0.00000 0.12374 1.00145
O O_23_1 0.27004 0.17892 0.91831
Si Si3 0.19883 0.25000 0.86479
O O_33_1 0.00000 0.25000 0.87322
O O_33_2 0.25000 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.005032

_iza_sc_FrameworkDensity = 19.523443

_iza_sc_avgTD10 = 848.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 55 80 106 140 179 219 263 312 365 426 487 
1 4 10 20 36 55 80 109 139 175 219 262 312 368 424 488 
1 4 10 22 36 55 80 109 140 173 212 262 314 367 426 490

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6_{2}.6_{2}
4.4.6.6_{3}.6_{3}.8
4.6.4.6.8_{6}.10

#MMJT_TO_anneal_parms 26 8.055262700 18.720635366 13.586365540 0.189780343 0.022321192 0.355559461 0.189697317 0.107705871 0.967587912 0.198827081 0.864793632 0.053289501 -0.005797184 0.346925892 0.309248499 0.043337610 0.612222088 0.200570375 0.085051590 0.437466337 0.123743141 1.001447676 0.270043301 0.178923546 0.918311977 0.873216850 0.005031912
# Graph Descriptor
# 74
# 3
# 0 0 12 
# 8
# 0 8 0
# 0 21 0
# 0 7 1
# 0 9 1
# 1 21 1
# 1 0 2
# 2 3 2
# 2 9 2