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70-2_2_197533 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_197533

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

23.863

UC volume (Å³)

2681.971

avg. TD₁₀

701

Lattice Parameters

16.435

8.978

18.176

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412
VS T1	4.6_{2}.4.6_{2}.4.14_{110}

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 1.011

data_70-2_2_197533_bgbmin.cif
# energy = 0.578112
#FD = 23.86 T-atoms/1000 Angstroms^3

_cell_length_a           16.4347
_cell_length_b           8.9782
_cell_length_c           18.1762
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09753 -0.05001 0.50783
O O_11_1 0.12500 0.12500 0.48276
O O_12_1 0.01679 -0.06579 0.57027
O O_12_2 0.06535 -0.10023 0.70842
O O_12_3 0.07592 -0.17596 0.44261
Si Si2 0.00681 -0.00452 0.65453
O O_22_1 0.05314 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.578112

_iza_sc_FrameworkDensity = 23.862974

_iza_sc_avgTD10 = 700.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412 
1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.14_{110}
4.6_{2}.4.6_{2}.4.14_{110}

#MMJT_TO_anneal_parms 20 16.434667891 8.978219882 18.176247699 0.097526959 -0.050011778 0.507834148 0.006814697 -0.004524112 0.654534100 0.482758035 0.016792401 -0.065790674 0.570271253 0.065350613 -0.100228338 0.708422450 0.075923306 -0.175963052 0.442606670 0.053144785 0.578111681
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 9 1
# 0 20 1
# 1 13 1