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156L_2_31

Structure Data

Name

156L_2_31

Type Code

n/a

Spacegroup

156

P 3 m 1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

3.212

UC volume (Å³)

2802.121

avg. TD₁₀

Lattice Parameters

34.047

2.791

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_31_1D_bgbmin.cif
# energy = 0.100894
#FD = 3.21 T-atoms/1000 Angstroms^3

_cell_length_a           34.0473
_cell_length_b           34.0473
_cell_length_c           2.7912
_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 0.46580 0.44703 0.00000
O O_11_1 0.45097 0.41754 0.49998
O O_11_2 0.52057 0.47943 0.00005
O O_12_1 0.44372 0.47972 0.99990
Si Si2 0.46561 0.53439 0.99987
O O_22_1 0.45088 0.54912 0.49986

_iza_sc_Energy_eV_TO2 = 0.100894

_iza_sc_FrameworkDensity = 3.211861

_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 0.465796 0.447034 0.000000
EDGE 1 0.465796 0.447034 1.000000
EDGE 1 0.552966 0.534204 0.000000
EDGE 1 0.465607 0.534393 -0.000126
EDGE 1 0.465796 0.447034 -1.000000
ATOM 2 4 0.465607 0.534393 0.999874
EDGE 2 0.465607 0.534393 1.999874
EDGE 2 0.465796 0.447034 1.000000
EDGE 2 0.465607 0.534393 -0.000126
EDGE 2 0.552966 0.534204 1.000000

#MMJT_TO_anneal_parms 16 34.047258399 2.791198950 0.465795512 0.447034473 0.534393250 0.999874036 0.450970721 0.417544366 0.499977769 0.479428861 0.000053658 0.443715381 0.479723284 0.999903549 0.549124889 0.499857901 0.100893759
# Graph Descriptor
# 156
# 2
# 0 4 
# 4
# 0 1 0
# 0 24 0
# 0 2 1
# 1 1 1

Viewer

156L_2_31

CIF file

CGD file