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157L_1_4

Structure Data

Name

157L_1_4

Type Code

n/a

Spacegroup

157

P 3 1 m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

23.105

UC volume (Å³)

259.683

avg. TD₁₀

109

Lattice Parameters

10.400

2.772

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_1_4_1D_bgbmin.cif
# energy = 0.091514
#FD = 23.11 T-atoms/1000 Angstroms^3

_cell_length_a           10.3997
_cell_length_b           10.3997
_cell_length_c           2.7725
_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 0.33874 0.17475 0.00000
O O_11_1 0.43080 0.24814 0.50000
O O_11_2 0.19200 0.19200 0.00013
O O_11_3 0.28735 0.00000 -0.00008

_iza_sc_Energy_eV_TO2 = 0.091514

_iza_sc_FrameworkDensity = 23.105078

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.338738 0.174746 0.000000
EDGE 1 0.338738 0.174746 1.000000
EDGE 1 0.174746 0.338738 0.000000
EDGE 1 0.163992 -0.174746 0.000000
EDGE 1 0.338738 0.174746 -1.000000

#MMJT_TO_anneal_parms 11 10.399679250 2.772511086 0.338738290 0.174746036 0.430803784 0.248141977 0.500001917 0.192000801 0.000125343 0.287354855 -0.000082436 0.091513778
# Graph Descriptor
# 157
# 1
# 0 
# 3
# 0 1 0
# 0 15 0
# 0 18 0

Viewer

157L_1_4

CIF file

CGD file