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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 551-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
Formula
✕
distance
✕
Mass
✕
Calculator
✕
Magnetic moment
✕
str_E
✕
Cu
54
Na
2.376
3454.474
vasp
-0.000
-195.024
Cu
54
Mg
2.025
3455.789
vasp
-0.000
-194.556
AlCu
54
1.820
3458.466
vasp
0.000
-196.324
Cu
54
Si
1.670
3459.569
vasp
0.000
-197.777
Cu
54
P
1.593
3462.458
vasp
0.000
-198.547
Cu
54
S
1.602
3463.544
vasp
0.000
-198.308
Cu
54
Cl
1.841
3466.934
vasp
-0.000
-196.481
Cu
54
Ar
3.920
3471.432
vasp
0.000
-192.878
Cu
54
H
0.916
3432.492
vasp
-0.000
-196.523
Cu
54
He
3.776
3435.487
vasp
0.000
-192.846
Cu
54
Li
2.025
3438.424
vasp
0.000
-195.466
BeCu
54
1.308
3440.496
vasp
-0.000
-195.474
Cu
54
B
0.834
3442.294
vasp
0.000
-197.691
Cu
54
C
0.665
3443.495
vasp
0.000
-199.256
Cu
54
N
0.958
3445.491
vasp
-0.000
-199.896
Cu
54
O
1.073
3447.483
vasp
-0.000
-199.469
Cu
54
F
1.409
3450.482
vasp
0.000
-197.505
Cu
54
Ne
3.657
3451.664
vasp
0.000
-192.866
Cu
54
Na
2.384
3454.474
vasp
-0.000
-195.018
Cu
54
Mg
1.991
3455.789
vasp
0.000
-194.540
AlCu
54
1.820
3458.466
vasp
0.000
-196.341
Cu
54
Si
1.654
3459.569
vasp
-0.000
-197.812
Cu
54
P
1.585
3462.458
vasp
-0.000
-198.588
Cu
54
S
1.587
3463.544
vasp
-0.000
-198.347
Cu
54
Cl
1.895
3466.934
vasp
0.000
-196.406
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