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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 1-25 out of 594
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Dipole_val
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
ads_E
✕
ads_site
✕
Maximum force
✕
Mass
✕
Au
54
H
-1.889
2f
0.008
10637.203
Au
54
He
-0.007
2f
0.006
10640.197
Au
54
Li
-2.868
2f
0.008
10643.135
Au
54
Be
-4.044
2f
0.008
10645.207
Au
54
B
-5.643
2f
0.008
10647.005
Au
54
C
-4.895
2f
0.009
10648.206
Au
54
N
-2.390
2f
0.008
10650.202
Au
54
O
-3.329
2f
0.009
10652.194
Au
54
F
-3.208
2f
0.005
10655.193
Au
54
Ne
-0.009
2f
0.010
10656.374
Au
54
Na
-2.363
2f
0.005
10659.184
Au
54
Mg
-2.441
2f
0.010
10660.500
AlAu
54
-4.253
2f
0.010
10663.176
Au
54
Si
-5.051
2f
0.006
10664.280
Au
54
P
-4.079
2f
0.006
10667.168
Au
54
S
-3.898
2f
0.007
10668.255
Au
54
Cl
-2.562
2f
0.010
10671.645
Au
54
Ar
-0.005
2f
0.006
10676.143
Au
54
H
-2.247
1b
0.010
10637.203
Au
54
He
-0.007
1b
0.009
10640.197
Au
54
Li
-2.541
1b
0.009
10643.135
Au
54
Be
-2.713
1b
0.009
10645.207
Au
54
B
-4.341
1b
0.009
10647.005
Au
54
C
-4.185
1b
0.006
10648.206
Au
54
N
-2.172
1b
0.010
10650.202
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