Viewer

164L_3_140197

Structure Data

Name

164L_3_140197

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.88

FD (T/1000 Å³)

3.322

UC volume (Å³)

10836.218

avg. TD₁₀

Lattice Parameters

48.511

5.317

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 7 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.6_{2}.3.6_{2}.4_{2}.0
CS T2	1 4 5 8 4 8 4 8 4 8 4 8 4 8 4 8
VS T2	3.3.4.4.4.4

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 1.021

data_164L_3_140197_1D_bgbmin.cif
# energy = 0.881447
#FD = 3.32 T-atoms/1000 Angstroms^3

_cell_length_a           48.5110
_cell_length_b           48.5110
_cell_length_c           5.3170
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39141 0.01101 0.27956
O O_11_1 0.39798 0.00000 1.00000
O O_11_2 0.40706 0.00000 0.50000
O O_12_1 0.39624 0.04987 0.36376
O O_12_2 0.35429 -0.01415 0.29330
Si Si2 0.36009 0.03382 0.50384
O O_23_1 0.33660 0.02626 0.26871
O O_23_2 0.33722 0.03656 0.72180
Si Si3 0.30200 0.00000 0.25707
O O_33_1 0.28435 0.00000 1.00000
O O_33_2 0.28184 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.881447

_iza_sc_FrameworkDensity = 3.322193

_iza_sc_avgTD10 = 59.333

loop_
_iza_sc_CoordinationSequence
1 4 6 7 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 5 8 4 8 4 8 4 8 4 8 4 8 4 8 
1 4 6 7 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.6_{2}.3.6_{2}.4_{2}.0
3.3.4.4.4.4
3.6_{2}.3.6_{2}.4_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.391409 0.011010 0.279560
EDGE 1 0.380400 -0.011010 -0.279560
EDGE 1 0.380400 -0.011010 0.720440
EDGE 1 0.360087 0.033818 0.503838
EDGE 1 0.326269 -0.033818 0.496162
ATOM 2 4 0.360087 0.033818 0.503838
EDGE 2 0.302000 0.000000 0.257065
EDGE 2 0.302000 -0.000000 0.742935
EDGE 2 0.391409 0.011010 0.279560
EDGE 2 0.380400 -0.011010 0.720440
ATOM 3 4 0.302000 0.000000 0.257065
EDGE 3 0.302000 -0.000000 -0.257065
EDGE 3 0.302000 -0.000000 0.742935
EDGE 3 0.360087 0.033818 0.503838
EDGE 3 0.326269 -0.033818 0.496162

#MMJT_TO_anneal_parms 27 48.510965981 5.317006882 0.391409409 0.011009549 0.279559973 0.360087419 0.033818044 0.503837748 0.302000136 0.000000000 0.257065109 0.397977292 0.407057224 0.396239626 0.049871885 0.363757935 0.354287291 -0.014149171 0.293299120 0.336602290 0.026258676 0.268711525 0.337221304 0.036563086 0.721803746 0.284349077 0.281841678 0.881446788
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 19 0
# 0 0 1
# 0 19 1
# 1 0 2
# 1 19 2
# 2 18 2
# 2 19 2

Viewer

164L_3_140197

CIF file

CGD file