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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 501-525 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
plane_index
✕
Maximum stress
✕
501
Cu
72
P
0.877
110
0.009
502
Cu
72
S
0.983
110
0.008
503
Cu
72
Cl
1.583
110
0.009
504
Cu
72
Ar
3.561
110
0.009
505
Cu
72
H
1.515
110
0.009
506
Cu
72
He
3.582
110
0.010
507
Cu
72
Li
2.095
110
0.010
508
BeCu
72
1.719
110
0.009
509
Cu
72
B
1.699
110
0.010
510
Cu
72
C
1.526
110
0.010
511
Cu
72
N
1.504
110
0.010
512
Cu
72
O
1.636
110
0.009
513
Cu
72
F
1.828
110
0.009
514
Cu
72
Ne
3.441
110
0.010
515
Cu
72
Na
2.422
110
0.010
516
Cu
72
Mg
2.196
110
0.009
517
AlCu
72
2.110
110
0.010
518
Cu
72
Si
1.718
110
0.010
519
Cu
72
P
1.495
110
0.010
520
Cu
72
S
1.748
110
0.009
521
Cu
72
Cl
2.147
110
0.009
522
Cu
72
Ar
3.547
110
0.010
523
Cu
54
H
0.915
111
0.007
524
Cu
54
He
3.701
111
0.007
525
Cu
54
Li
2.029
111
0.008
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