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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 451-475 out of 517
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
slab_E
✕
451
Cu
72
H
0.000
-252.094
452
Cu
72
He
0.000
-252.094
453
Cu
72
Li
0.000
-252.094
454
BeCu
72
0.000
-252.094
455
Cu
72
B
0.000
-252.094
456
Cu
72
C
0.000
-252.094
457
Cu
72
N
0.000
-252.094
458
Cu
72
O
0.000
-252.094
459
Cu
72
F
0.000
-252.094
460
Cu
72
Ne
0.000
-252.094
461
Cu
72
Na
0.000
-252.094
462
Cu
72
Mg
0.000
-252.094
463
AlCu
72
0.000
-252.094
464
Cu
72
Si
0.000
-252.094
465
Cu
72
P
0.000
-252.094
466
Cu
72
S
0.000
-252.094
467
Cu
72
Cl
0.000
-252.094
468
Cu
72
Ar
0.000
-252.094
469
Cu
72
H
0.000
-252.094
470
Cu
72
He
0.000
-252.094
471
Cu
72
Li
0.000
-252.094
472
BeCu
72
0.000
-252.094
473
Cu
72
B
0.000
-252.094
474
Cu
72
C
0.000
-252.094
475
Cu
72
N
0.000
-252.094
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