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155_2_121481 Dupes Run TOTOPOL

Structure Data

Name

155_2_121481

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

28.968

UC volume (Å³)

621.369

avg. TD₁₀

1170

Lattice Parameters

8.236

10.576

90.000

120.000

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_155_2_121481_bgbmin.cif
# energy = 0.760287
#FD = 28.97 T-atoms/1000 Angstroms^3

_cell_length_a           8.2365
_cell_length_b           8.2365
_cell_length_c           10.5763
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.37958 0.00000
O O_12_1 0.33568 0.16376 0.04560
O O_12_2 0.50357 0.00713 0.12284
Si Si2 0.33333 0.28766 0.16667

_iza_sc_Energy_eV_TO2 = 0.760287

_iza_sc_FrameworkDensity = 28.968128

_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 10 8.236529682 10.576279265 0.379577761 0.287658229 0.335677841 0.163755055 0.045595032 0.503565875 0.007131895 0.122841453 0.760286826
# Graph Descriptor
# 155
# 2
# 7 8 
# 2
# 0 1 1
# 0 5 1