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146-2_2_170807 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_170807

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

23.950

UC volume (Å³)

250.522

avg. TD₁₀

1066

Lattice Parameters

8.133

116.636

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

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_146-2_2_170807_bgbmin.cif
# energy = 0.460233
#FD = 23.95 T-atoms/1000 Angstroms^3

_cell_length_a           8.1332
_cell_length_b           8.1332
_cell_length_c           8.1332
_cell_angle_alpha        116.6356
_cell_angle_beta         116.6356
_cell_angle_gamma        116.6356
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33393 0.93522 0.33378
O O_12_1 0.33575 0.99998 0.18330
O O_12_2 0.57956 1.00000 0.06006
O O_12_3 0.60767 0.63590 0.05882
O O_12_4 0.98642 0.40118 0.18881
Si Si2 0.35913 0.98075 0.00001

_iza_sc_Energy_eV_TO2 = 0.460233

_iza_sc_FrameworkDensity = 23.949727

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

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

#MMJT_TO_anneal_parms 20 8.133222457 2.035675025 0.333925548 0.935220412 0.333782893 0.359132584 0.980746675 0.000010160 0.335751197 0.999981412 0.183297159 0.579561162 0.999996639 0.060057903 0.607669214 0.635900762 0.058815611 0.986423832 0.401183113 0.188805881 0.460233059
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 18 1
# 0 26 1
# 0 46 1