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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 501-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
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100
200
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ID
✕
Formula
✕
Dipole_val
✕
501
Cu
72
P
0.631
502
Cu
72
S
0.628
503
Cu
72
Cl
1.060
504
Cu
72
Ar
-0.061
505
Cu
72
H
0.728
506
Cu
72
He
-0.030
507
Cu
72
Li
-4.654
508
BeCu
72
-0.984
509
Cu
72
B
0.649
510
Cu
72
C
1.506
511
Cu
72
N
2.125
512
Cu
72
O
2.704
513
Cu
72
F
2.758
514
Cu
72
Ne
-0.029
515
Cu
72
Na
-5.698
516
Cu
72
Mg
-2.721
517
AlCu
72
-1.130
518
Cu
72
Si
0.302
519
Cu
72
P
1.317
520
Cu
72
S
2.164
521
Cu
72
Cl
2.539
522
Cu
72
Ar
-0.149
523
Cu
54
H
0.013
524
Cu
54
He
-0.021
525
Cu
54
Li
-3.352
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