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146-2_2_170803 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_170803

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

23.501

UC volume (Å³)

255.304

avg. TD₁₀

1066

Lattice Parameters

7.912

115.821

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
3.64	1.38	1.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_170803_bgbmin.cif
# energy = 0.247456
#FD = 23.50 T-atoms/1000 Angstroms^3

_cell_length_a           7.9125
_cell_length_b           7.9125
_cell_length_c           7.9125
_cell_angle_alpha        115.8209
_cell_angle_beta         115.8209
_cell_angle_gamma        115.8209
_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 0.60962 0.99211 0.00003
O O_12_1 0.72189 0.86365 0.01265
O O_12_2 0.71082 0.79264 0.28487
O O_12_3 0.30336 0.74186 0.26051
O O_12_4 1.00000 0.78112 0.55376
Si Si2 0.61436 0.62080 0.00000

_iza_sc_Energy_eV_TO2 = 0.247456

_iza_sc_FrameworkDensity = 23.501437

_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 7.912501808 2.021456165 0.609624614 0.992113259 0.000030326 0.614360566 0.620797758 0.000001648 0.721888434 0.863651403 0.012648971 0.710824712 0.792642650 0.284872529 0.303361972 0.741859904 0.260510723 0.999997285 0.781115434 0.553764527 0.247456105
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 18 1
# 0 26 1
# 0 37 1