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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 451-31 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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
451
Cu
72
H
0.010
452
Cu
72
He
0.010
453
Cu
72
Li
0.009
454
BeCu
72
0.009
455
Cu
72
B
0.009
456
Cu
72
C
0.009
457
Cu
72
N
0.010
458
Cu
72
O
0.010
459
Cu
72
F
0.009
460
Cu
72
Ne
0.009
461
Cu
72
Na
0.009
462
Cu
72
Mg
0.009
463
AlCu
72
0.009
464
Cu
72
Si
0.009
465
Cu
72
P
0.009
466
Cu
72
S
0.009
467
Cu
72
Cl
0.009
468
Cu
72
Ar
0.010
469
Cu
72
H
0.009
470
Cu
72
He
0.010
471
Cu
72
Li
0.009
472
BeCu
72
0.008
473
Cu
72
B
0.006
474
Cu
72
C
0.006
475
Cu
72
N
0.008
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