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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)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Rows: 25
10
25
50
100
200
Formula
✕
Username
✕
Number of atoms
✕
Volume
✕
Dipole_val
✕
Age
✕
Cu
72
P
hecc
73
2163.104
0.631
15M
Cu
72
S
hecc
73
2163.104
0.628
15M
Cu
72
Cl
hecc
73
2163.104
1.060
15M
Cu
72
Ar
hecc
73
2163.104
-0.061
15M
Cu
72
H
hecc
73
2163.104
0.728
15M
Cu
72
He
hecc
73
2163.104
-0.030
15M
Cu
72
Li
hecc
73
2163.104
-4.654
15M
BeCu
72
hecc
73
2163.104
-0.984
15M
Cu
72
B
hecc
73
2163.104
0.649
15M
Cu
72
C
hecc
73
2163.104
1.506
15M
Cu
72
N
hecc
73
2163.104
2.125
15M
Cu
72
O
hecc
73
2163.104
2.704
15M
Cu
72
F
hecc
73
2163.104
2.758
15M
Cu
72
Ne
hecc
73
2163.104
-0.029
15M
Cu
72
Na
hecc
73
2163.104
-5.698
15M
Cu
72
Mg
hecc
73
2163.104
-2.721
15M
AlCu
72
hecc
73
2163.104
-1.130
15M
Cu
72
Si
hecc
73
2163.104
0.302
15M
Cu
72
P
hecc
73
2163.104
1.317
15M
Cu
72
S
hecc
73
2163.104
2.164
15M
Cu
72
Cl
hecc
73
2163.104
2.539
15M
Cu
72
Ar
hecc
73
2163.104
-0.149
15M
Cu
54
H
hecc
55
1730.483
0.013
15M
Cu
54
He
hecc
55
1730.483
-0.021
15M
Cu
54
Li
hecc
55
1730.483
-3.352
15M
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