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174L_2_295

Structure Data

Name

174L_2_295

Type Code

n/a

Spacegroup

174

P -6

Energy (eV/TO₂)

0.34

FD (T/1000 Å³)

3.387

UC volume (Å³)

2657.227

avg. TD₁₀

185

Lattice Parameters

10.027

30.519

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 10 8 16 28 24 18 30 44 38 28 44 60 52
VS T1	3.3.12_{4}.12_{4}.12_{4}.12_{4}
CS T2	1 4 6 8 16 20 14 21 36 33 22 34 56 46 30 47
VS T2	3.3.4.12_{4}.4.12_{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_174L_2_295_2D_bgbmin.cif
# energy = 0.335815
#FD = 3.39 T-atoms/1000 Angstroms^3

_cell_length_a           10.0269
_cell_length_b           10.0269
_cell_length_c           30.5186
_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 0.25561 0.48410 0.44937
O O_11_1 0.15331 0.56336 0.43278
O O_11_2 0.26372 0.50236 0.50000
O O_12_1 0.17491 0.29560 0.45350
Si Si2 0.11709 0.19689 0.50000
O O_22_1 -0.07019 0.10293 0.50000

_iza_sc_Energy_eV_TO2 = 0.335815

_iza_sc_FrameworkDensity = 3.386987

_iza_sc_avgTD10 = 184.333

loop_
_iza_sc_CoordinationSequence
1 4 6 8 16 20 14 21 36 33 22 34 56 46 30 47 
1 4 8 10 8 16 28 24 18 30 44 38 28 44 60 52

loop_
_iza_sc_VertexSymbols
3.3.4.12_{4}.4.12_{4}
3.3.12_{4}.12_{4}.12_{4}.12_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.255610 0.484103 0.449366
EDGE 1 0.515897 0.771507 0.449366
EDGE 1 0.255610 0.484103 0.550634
EDGE 1 0.117086 0.196891 0.500000
EDGE 1 0.228493 0.744390 0.449366
ATOM 2 4 0.117086 0.196891 0.500000
EDGE 2 -0.196891 -0.079805 0.500000
EDGE 2 0.255610 0.484103 0.449366
EDGE 2 0.079805 -0.117086 0.500000
EDGE 2 0.255610 0.484103 0.550634

#MMJT_TO_anneal_parms 17 10.026900211 30.518623401 0.255610100 0.484102924 0.449366166 0.117085993 0.196891469 0.153310473 0.563358161 0.432781586 0.263718515 0.502363584 0.174913340 0.295595913 0.453500170 -0.070193727 0.102927899 0.335815493
# Graph Descriptor
# 174
# 2
# 0 5 
# 4
# 0 3 0
# 0 8 0
# 0 0 1
# 1 1 1

Viewer

174L_2_295

CIF file

CGD file