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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 501-31 out of 31
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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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Maximum stress
✕
501
Cu
72
P
hecc
0.009
502
Cu
72
S
hecc
0.008
503
Cu
72
Cl
hecc
0.009
504
Cu
72
Ar
hecc
0.009
505
Cu
72
H
hecc
0.009
506
Cu
72
He
hecc
0.010
507
Cu
72
Li
hecc
0.010
508
BeCu
72
hecc
0.009
509
Cu
72
B
hecc
0.010
510
Cu
72
C
hecc
0.010
511
Cu
72
N
hecc
0.010
512
Cu
72
O
hecc
0.009
513
Cu
72
F
hecc
0.009
514
Cu
72
Ne
hecc
0.010
515
Cu
72
Na
hecc
0.010
516
Cu
72
Mg
hecc
0.009
517
AlCu
72
hecc
0.010
518
Cu
72
Si
hecc
0.010
519
Cu
72
P
hecc
0.010
520
Cu
72
S
hecc
0.009
521
Cu
72
Cl
hecc
0.009
522
Cu
72
Ar
hecc
0.010
523
Cu
54
H
hecc
0.007
524
Cu
54
He
hecc
0.007
525
Cu
54
Li
hecc
0.008
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