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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 551-8 out of 8
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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)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Maximum force
✕
551
Cu
54
Na
hecc
0.009
552
Cu
54
Mg
hecc
0.005
553
AlCu
54
hecc
0.008
554
Cu
54
Si
hecc
0.009
555
Cu
54
P
hecc
0.004
556
Cu
54
S
hecc
0.009
557
Cu
54
Cl
hecc
0.009
558
Cu
54
Ar
hecc
0.009
559
Cu
54
H
hecc
0.006
560
Cu
54
He
hecc
0.006
561
Cu
54
Li
hecc
0.007
562
BeCu
54
hecc
0.009
563
Cu
54
B
hecc
0.008
564
Cu
54
C
hecc
0.010
565
Cu
54
N
hecc
0.008
566
Cu
54
O
hecc
0.007
567
Cu
54
F
hecc
0.009
568
Cu
54
Ne
hecc
0.007
569
Cu
54
Na
hecc
0.006
570
Cu
54
Mg
hecc
0.010
571
AlCu
54
hecc
0.010
572
Cu
54
Si
hecc
0.010
573
Cu
54
P
hecc
0.006
574
Cu
54
S
hecc
0.008
575
Cu
54
Cl
hecc
0.011
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