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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 551-575 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Mass
✕
Charge
✕
551
Cu
54
Na
0.008
3454.474
0.000
552
Cu
54
Mg
0.007
3455.789
0.000
553
AlCu
54
0.007
3458.466
0.000
554
Cu
54
Si
0.006
3459.569
0.000
555
Cu
54
P
0.006
3462.458
0.000
556
Cu
54
S
0.006
3463.544
0.000
557
Cu
54
Cl
0.006
3466.934
0.000
558
Cu
54
Ar
0.007
3471.432
0.000
559
Cu
54
H
0.007
3432.492
0.000
560
Cu
54
He
0.007
3435.487
0.000
561
Cu
54
Li
0.008
3438.424
0.000
562
BeCu
54
0.008
3440.496
0.000
563
Cu
54
B
0.008
3442.294
0.000
564
Cu
54
C
0.008
3443.495
0.000
565
Cu
54
N
0.005
3445.491
0.000
566
Cu
54
O
0.005
3447.483
0.000
567
Cu
54
F
0.006
3450.482
0.000
568
Cu
54
Ne
0.007
3451.664
0.000
569
Cu
54
Na
0.008
3454.474
0.000
570
Cu
54
Mg
0.008
3455.789
0.000
571
AlCu
54
0.007
3458.466
0.000
572
Cu
54
Si
0.006
3459.569
0.000
573
Cu
54
P
0.006
3462.458
0.000
574
Cu
54
S
0.005
3463.544
0.000
575
Cu
54
Cl
0.006
3466.934
0.000
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