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146-2_2_177659 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_177659

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

33.314

UC volume (Å³)

180.109

avg. TD₁₀

1170

Lattice Parameters

5.672

84.455

Topological Data

CS and VS

CS T1	1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

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_177659_bgbmin.cif
# energy = 0.827489
#FD = 33.31 T-atoms/1000 Angstroms^3

_cell_length_a           5.6724
_cell_length_b           5.6724
_cell_length_c           5.6724
_cell_angle_alpha        84.4551
_cell_angle_beta         84.4551
_cell_angle_gamma        84.4551
_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 0.72305 0.99992 0.50281
O O_12_1 0.28050 0.63504 0.18966
O O_12_2 0.77127 0.72606 0.10594
O O_12_3 0.48453 0.87037 0.48453
O O_12_4 0.97388 0.37904 0.00008
Si Si2 0.55313 0.20688 0.00020

_iza_sc_Energy_eV_TO2 = 0.827489

_iza_sc_FrameworkDensity = 33.314019

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676 
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 20 5.672356707 1.474018826 0.723045362 0.999916790 0.502805600 0.553127670 0.206876571 0.000198572 0.280501302 0.635035358 0.189656751 0.771267404 0.726057648 0.105943545 0.484530103 0.870373916 0.484529535 0.973884175 0.379044441 0.000076048 0.827489348
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 3 1
# 0 4 1
# 0 35 1
# 0 41 1