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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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Dipole_val
ads_E
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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
slab_E
✕
ads_site
✕
526
BeCu
54
hecc
-192.845
2h
527
Cu
54
B
hecc
-192.845
2h
528
Cu
54
C
hecc
-192.845
2h
529
Cu
54
N
hecc
-192.845
2h
530
Cu
54
O
hecc
-192.845
2h
531
Cu
54
F
hecc
-192.845
2h
532
Cu
54
Ne
hecc
-192.845
2h
533
Cu
54
Na
hecc
-192.845
2h
534
Cu
54
Mg
hecc
-192.845
2h
535
AlCu
54
hecc
-192.845
2h
536
Cu
54
Si
hecc
-192.845
2h
537
Cu
54
P
hecc
-192.845
2h
538
Cu
54
S
hecc
-192.845
2h
539
Cu
54
Cl
hecc
-192.845
2h
540
Cu
54
Ar
hecc
-192.845
2h
541
Cu
54
H
hecc
-192.845
3h
542
Cu
54
He
hecc
-192.845
3h
543
Cu
54
Li
hecc
-192.845
3h
544
BeCu
54
hecc
-192.845
3h
545
Cu
54
B
hecc
-192.845
3h
546
Cu
54
C
hecc
-192.845
3h
547
Cu
54
N
hecc
-192.845
3h
548
Cu
54
O
hecc
-192.845
3h
549
Cu
54
F
hecc
-192.845
3h
550
Cu
54
Ne
hecc
-192.845
3h
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