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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 526-550 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)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
plane_index
✕
526
BeCu
54
3440.496
111
527
Cu
54
B
3442.294
111
528
Cu
54
C
3443.495
111
529
Cu
54
N
3445.491
111
530
Cu
54
O
3447.483
111
531
Cu
54
F
3450.482
111
532
Cu
54
Ne
3451.664
111
533
Cu
54
Na
3454.474
111
534
Cu
54
Mg
3455.789
111
535
AlCu
54
3458.466
111
536
Cu
54
Si
3459.569
111
537
Cu
54
P
3462.458
111
538
Cu
54
S
3463.544
111
539
Cu
54
Cl
3466.934
111
540
Cu
54
Ar
3471.432
111
541
Cu
54
H
3432.492
111
542
Cu
54
He
3435.487
111
543
Cu
54
Li
3438.424
111
544
BeCu
54
3440.496
111
545
Cu
54
B
3442.294
111
546
Cu
54
C
3443.495
111
547
Cu
54
N
3445.491
111
548
Cu
54
O
3447.483
111
549
Cu
54
F
3450.482
111
550
Cu
54
Ne
3451.664
111
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