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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 576-594 out of 594
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ads_E
ads_site
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
plane_index
✕
Charge
✕
Maximum force
✕
Mass
✕
Dipole_val
✕
slab_E
✕
Age
✕
576
Cu
54
Ar
111
0.000
0.012
3471.432
-0.041
-192.845
15M
577
Cu
54
H
111
0.000
0.006
3432.492
0.281
-192.845
15M
578
Cu
54
He
111
0.000
0.009
3435.487
-0.019
-192.845
15M
579
Cu
54
Li
111
0.000
0.008
3438.424
-3.579
-192.845
15M
580
BeCu
54
111
0.000
0.008
3440.496
-0.919
-192.845
15M
581
Cu
54
B
111
0.000
0.011
3442.294
0.323
-192.845
15M
582
Cu
54
C
111
0.000
0.009
3443.495
0.960
-192.845
15M
583
Cu
54
N
111
0.000
0.479
3445.491
1.474
-192.845
15M
584
Cu
54
O
111
0.000
0.007
3447.483
1.815
-192.845
15M
585
Cu
54
F
111
0.000
0.010
3450.482
1.950
-192.845
15M
586
Cu
54
Ne
111
0.000
0.009
3451.664
-0.016
-192.845
15M
587
Cu
54
Na
111
0.000
0.009
3454.474
-4.587
-192.845
15M
588
Cu
54
Mg
111
0.000
0.008
3455.789
-2.541
-192.845
15M
589
AlCu
54
111
0.000
0.007
3458.466
-0.969
-192.845
15M
590
Cu
54
Si
111
0.000
0.008
3459.569
0.022
-192.845
15M
591
Cu
54
P
111
0.000
0.008
3462.458
0.571
-192.845
15M
592
Cu
54
S
111
0.000
0.009
3463.544
1.109
-192.845
15M
593
Cu
54
Cl
111
0.000
0.008
3466.934
1.499
-192.845
15M
594
Cu
54
Ar
111
0.000
0.010
3471.432
-0.070
-192.845
15M
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