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MATLAB-code
ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 51-75 out of 594
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
Username
✕
Maximum force
✕
plane_index
✕
Age
✕
Maximum stress
✕
51
Au
54
P
-0.002
hecc
0.004
100
15M
0.011
52
Au
54
S
-0.000
hecc
0.009
100
15M
0.011
53
Au
54
Cl
-0.000
hecc
0.008
100
15M
0.010
54
Au
54
Ar
0.000
hecc
0.005
100
15M
0.011
55
Au
72
H
0.000
hecc
0.010
110
15M
0.013
56
Au
72
He
0.000
hecc
0.008
110
15M
0.013
57
Au
72
Li
-0.000
hecc
0.010
110
15M
0.014
58
Au
72
Be
0.000
hecc
0.007
110
15M
0.014
59
Au
72
B
0.000
hecc
0.009
110
15M
0.014
60
Au
72
C
-0.000
hecc
0.009
110
15M
0.013
61
Au
72
N
0.000
hecc
0.007
110
15M
0.013
62
Au
72
O
-0.000
hecc
0.008
110
15M
0.013
63
Au
72
F
-0.000
hecc
0.010
110
15M
0.013
64
Au
72
Ne
0.000
hecc
0.008
110
15M
0.013
65
Au
72
Na
0.000
hecc
0.006
110
15M
0.014
66
Au
72
Mg
-0.000
hecc
0.005
110
15M
0.014
67
AlAu
72
-0.000
hecc
0.005
110
15M
0.013
68
Au
72
Si
0.000
hecc
0.007
110
15M
0.013
69
Au
72
P
-0.000
hecc
0.009
110
15M
0.013
70
Au
72
S
0.000
hecc
0.005
110
15M
0.013
71
Au
72
Cl
0.000
hecc
0.010
110
15M
0.013
72
Au
72
Ar
0.000
hecc
0.007
110
15M
0.013
73
Au
72
H
0.000
hecc
0.009
110
15M
0.013
74
Au
72
He
-0.000
hecc
0.010
110
15M
0.013
75
Au
72
Li
0.000
hecc
0.010
110
15M
0.014
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