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175L_3_492807

Structure Data

Name

175L_3_492807

Type Code

n/a

Spacegroup

175

P 6/m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

1.730

UC volume (Å³)

10405.364

avg. TD₁₀

Lattice Parameters

65.809

2.774

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_175L_3_492807_1D_bgbmin.cif
# energy = 0.088588
#FD = 1.73 T-atoms/1000 Angstroms^3

_cell_length_a           65.8092
_cell_length_b           65.8092
_cell_length_c           2.7743
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41392 0.31732 0.50000
O O_11_1 0.40040 0.30425 0.00000
O O_12_1 0.43962 0.31950 0.50000
O O_13_1 0.41774 0.34369 0.50000
Si Si2 0.46599 0.34205 0.50000
O O_22_1 0.47906 0.34161 0.00000
O O_23_1 0.46380 0.36557 0.50000
Si Si3 0.44126 0.36939 0.50000
O O_33_1 0.44170 0.38290 0.00000

_iza_sc_Energy_eV_TO2 = 0.088588

_iza_sc_FrameworkDensity = 1.729895

_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 
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
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.413919 0.317319 0.500000
EDGE 1 0.413919 0.317319 -0.500000
EDGE 1 0.465990 0.342051 0.500000
EDGE 1 0.441257 0.369391 0.500000
EDGE 1 0.413919 0.317319 1.500000
ATOM 2 4 0.465990 0.342051 0.500000
EDGE 2 0.465990 0.342051 -0.500000
EDGE 2 0.441257 0.369391 0.500000
EDGE 2 0.413919 0.317319 0.500000
EDGE 2 0.465990 0.342051 1.500000
ATOM 3 4 0.441257 0.369391 0.500000
EDGE 3 0.441257 0.369391 -0.500000
EDGE 3 0.413919 0.317319 0.500000
EDGE 3 0.465990 0.342051 0.500000
EDGE 3 0.441257 0.369391 1.500000

#MMJT_TO_anneal_parms 20 65.809244957 2.774267941 0.413918691 0.317318947 0.465990429 0.342051237 0.441256830 0.369390661 0.400404715 0.304246954 0.439620662 0.319504743 0.417738559 0.343689431 0.479061111 0.341607798 0.463804696 0.365567724 0.441700043 0.382904754 0.088588139
# Graph Descriptor
# 175
# 3
# 12 12 12 
# 6
# 0 20 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 0 2
# 2 20 2

Viewer

175L_3_492807

CIF file

CGD file