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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 501-8 out of 8
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ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Maximum stress
✕
Username
✕
Age
✕
Dipole_val
✕
plane_index
✕
Number of atoms
✕
PBC
✕
Cu
72
P
0.009
hecc
15M
0.631
110
73
TTT
Cu
72
S
0.008
hecc
15M
0.628
110
73
TTT
Cu
72
Cl
0.009
hecc
15M
1.060
110
73
TTT
Cu
72
Ar
0.009
hecc
15M
-0.061
110
73
TTT
Cu
72
H
0.009
hecc
15M
0.728
110
73
TTT
Cu
72
He
0.010
hecc
15M
-0.030
110
73
TTT
Cu
72
Li
0.010
hecc
15M
-4.654
110
73
TTT
BeCu
72
0.009
hecc
15M
-0.984
110
73
TTT
Cu
72
B
0.010
hecc
15M
0.649
110
73
TTT
Cu
72
C
0.010
hecc
15M
1.506
110
73
TTT
Cu
72
N
0.010
hecc
15M
2.125
110
73
TTT
Cu
72
O
0.009
hecc
15M
2.704
110
73
TTT
Cu
72
F
0.009
hecc
15M
2.758
110
73
TTT
Cu
72
Ne
0.010
hecc
15M
-0.029
110
73
TTT
Cu
72
Na
0.010
hecc
15M
-5.698
110
73
TTT
Cu
72
Mg
0.009
hecc
15M
-2.721
110
73
TTT
AlCu
72
0.010
hecc
15M
-1.130
110
73
TTT
Cu
72
Si
0.010
hecc
15M
0.302
110
73
TTT
Cu
72
P
0.010
hecc
15M
1.317
110
73
TTT
Cu
72
S
0.009
hecc
15M
2.164
110
73
TTT
Cu
72
Cl
0.009
hecc
15M
2.539
110
73
TTT
Cu
72
Ar
0.010
hecc
15M
-0.149
110
73
TTT
Cu
54
H
0.007
hecc
15M
0.013
111
55
TTT
Cu
54
He
0.007
hecc
15M
-0.021
111
55
TTT
Cu
54
Li
0.008
hecc
15M
-3.352
111
55
TTT
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