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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 551-575 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
✕
Cu
54
Na
-1.954
3h
0.009
3454.474
Cu
54
Mg
-1.707
3h
0.005
3455.789
AlCu
54
-3.184
3h
0.008
3458.466
Cu
54
Si
-4.102
3h
0.009
3459.569
Cu
54
P
-3.815
3h
0.004
3462.458
Cu
54
S
-4.518
3h
0.009
3463.544
Cu
54
Cl
-3.393
3h
0.009
3466.934
Cu
54
Ar
-0.008
3h
0.009
3471.432
Cu
54
H
-2.559
1b
0.006
3432.492
Cu
54
He
-0.003
1b
0.006
3435.487
Cu
54
Li
-2.322
1b
0.007
3438.424
BeCu
54
-2.589
1b
0.009
3440.496
Cu
54
B
-4.498
1b
0.008
3442.294
Cu
54
C
-5.161
1b
0.010
3443.495
Cu
54
N
-3.931
1b
0.008
3445.491
Cu
54
O
-5.094
1b
0.007
3447.483
Cu
54
F
-4.236
1b
0.009
3450.482
Cu
54
Ne
-0.008
1b
0.007
3451.664
Cu
54
Na
-1.948
1b
0.006
3454.474
Cu
54
Mg
-1.691
1b
0.010
3455.789
AlCu
54
-3.201
1b
0.010
3458.466
Cu
54
Si
-4.137
1b
0.010
3459.569
Cu
54
P
-3.853
1b
0.006
3462.458
Cu
54
S
-4.557
1b
0.008
3463.544
Cu
54
Cl
-3.318
1b
0.011
3466.934
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