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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 526-8 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)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
Dipole_val
✕
526
BeCu
54
0.010
1730.483
-0.793
527
Cu
54
B
0.005
1730.483
0.375
528
Cu
54
C
0.009
1730.483
0.645
529
Cu
54
N
0.005
1730.483
0.716
530
Cu
54
O
0.013
1730.483
0.779
531
Cu
54
F
0.010
1730.483
0.691
532
Cu
54
Ne
0.010
1730.483
-0.008
533
Cu
54
Na
0.006
1730.483
-4.509
534
Cu
54
Mg
0.008
1730.483
-2.586
535
AlCu
54
0.008
1730.483
-0.999
536
Cu
54
Si
0.010
1730.483
0.033
537
Cu
54
P
0.010
1730.483
0.599
538
Cu
54
S
0.008
1730.483
0.730
539
Cu
54
Cl
0.009
1730.483
0.342
540
Cu
54
Ar
0.011
1730.483
-0.060
541
Cu
54
H
0.009
1730.483
0.018
542
Cu
54
He
0.009
1730.483
-0.018
543
Cu
54
Li
0.010
1730.483
-3.363
544
BeCu
54
0.010
1730.483
-0.802
545
Cu
54
B
0.005
1730.483
0.352
546
Cu
54
C
0.009
1730.483
0.620
547
Cu
54
N
0.009
1730.483
0.718
548
Cu
54
O
0.010
1730.483
0.820
549
Cu
54
F
0.010
1730.483
0.747
550
Cu
54
Ne
0.010
1730.483
-0.010
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