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156L_2_29

Structure Data

Name

156L_2_29

Type Code

n/a

Spacegroup

156

P 3 m 1

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

2.248

UC volume (Å³)

4004.032

avg. TD₁₀

Lattice Parameters

40.788

2.779

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_156L_2_29_1D_bgbmin.cif
# energy = 0.092218
#FD = 2.25 T-atoms/1000 Angstroms^3

_cell_length_a           40.7879
_cell_length_b           40.7879
_cell_length_c           2.7791
_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 156

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.55825 0.36901 0.00000
O O_11_1 0.54585 0.34428 0.50000
O O_11_2 0.60395 0.39605 0.00002
O O_12_1 0.53967 0.39621 0.00004
Si Si2 0.55813 0.44187 0.00001
O O_22_1 0.54577 0.45423 -0.50000

_iza_sc_Energy_eV_TO2 = 0.092218

_iza_sc_FrameworkDensity = 2.247744

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.558249 0.369008 0.000000
EDGE 1 0.558249 0.369008 1.000000
EDGE 1 0.630992 0.441751 0.000000
EDGE 1 0.558125 0.441875 0.000011
EDGE 1 0.558249 0.369008 -1.000000
ATOM 2 4 0.558125 0.441875 0.000011
EDGE 2 0.558125 0.441875 1.000011
EDGE 2 0.558249 0.369008 0.000000
EDGE 2 0.558125 0.441875 -0.999989
EDGE 2 0.630992 0.441751 0.000000

#MMJT_TO_anneal_parms 16 40.787877159 2.779091016 0.558249020 0.369008451 0.441874572 0.000010541 0.545853172 0.344280048 0.499999803 0.396045721 0.000023335 0.539670258 0.396214608 0.000036303 0.454231689 -0.499997391 0.092218459
# Graph Descriptor
# 156
# 2
# 0 4 
# 4
# 0 1 0
# 0 24 0
# 0 0 1
# 1 1 1

Viewer

156L_2_29

CIF file

CGD file