Viewer

174L_2_316

Structure Data

Name

174L_2_316

Type Code

n/a

Spacegroup

174

P -6

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.080

UC volume (Å³)

234.189

avg. TD₁₀

303

Lattice Parameters

5.239

9.853

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_174L_2_316_2D_bgbmin.cif
# energy = 0.009800
#FD = 17.08 T-atoms/1000 Angstroms^3

_cell_length_a           5.2389
_cell_length_b           5.2389
_cell_length_c           9.8527
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6'
_symmetry_Int_Tables_number 174

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.16397
O O_11_1 0.00000 0.00000 0.00000
O O_12_1 0.20905 0.33333 0.21882
Si Si2 0.33333 0.66667 0.16397
O O_22_1 0.33333 0.66667 0.00000

_iza_sc_Energy_eV_TO2 = 0.009800

_iza_sc_FrameworkDensity = 17.080326

_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 0.000000 0.000000 0.163969
EDGE 1 0.000000 0.000000 -0.163969
EDGE 1 0.333333 0.666667 0.163968
EDGE 1 -0.666667 -0.333333 0.163968
EDGE 1 0.333333 -0.333333 0.163968
ATOM 2 4 0.333333 0.666667 0.163968
EDGE 2 0.333333 0.666667 -0.163968
EDGE 2 0.000000 0.000000 0.163969
EDGE 2 1.000000 1.000000 0.163969
EDGE 2 0.000000 1.000000 0.163969

#MMJT_TO_anneal_parms 7 5.238893590 9.852672358 0.163969346 0.163967992 0.209046545 0.333333220 0.218819639 0.009800197
# Graph Descriptor
# 174
# 2
# 1 3 
# 3
# 0 7 0
# 0 0 1
# 1 7 1

Viewer

174L_2_316

CIF file

CGD file