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157L_2_413

Structure Data

Name

157L_2_413

Type Code

n/a

Spacegroup

157

P 3 1 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.370

UC volume (Å³)

230.280

avg. TD₁₀

303

Lattice Parameters

5.240

9.683

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_157L_2_413_2D_bgbmin.cif
# energy = 0.009587
#FD = 17.37 T-atoms/1000 Angstroms^3

_cell_length_a           5.2404
_cell_length_b           5.2404
_cell_length_c           9.6827
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 m'
_symmetry_Int_Tables_number 157

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.66667 0.33333 0.00000
O O_11_1 0.54185 0.00000 -0.05582
O O_12_1 0.66667 0.33333 0.16626
Si Si2 0.66667 0.33333 0.33252
O O_22_1 0.54184 0.00000 0.38833

_iza_sc_Energy_eV_TO2 = 0.009587

_iza_sc_FrameworkDensity = 17.369894

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.666667 0.333333 0.000000
EDGE 1 0.333333 0.666667 0.000000
EDGE 1 0.666667 0.333333 0.332519
EDGE 1 0.333333 -0.333333 0.000000
EDGE 1 1.333333 0.666667 0.000000
ATOM 2 4 0.666667 0.333333 0.332519
EDGE 2 0.333333 0.666667 0.332519
EDGE 2 0.666667 0.333333 0.000000
EDGE 2 0.333333 -0.333333 0.332519
EDGE 2 1.333333 0.666667 0.332519

#MMJT_TO_anneal_parms 8 5.240437029 9.682715832 0.332519080 0.541845064 -0.055815325 0.166260062 0.541840425 0.388333701 0.009587044
# Graph Descriptor
# 157
# 2
# 2 2 
# 3
# 0 15 0
# 0 0 1
# 1 15 1

Viewer

157L_2_413

CIF file

CGD file