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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 451-8 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)
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
✕
slab_E
✕
451
Cu
72
H
-252.094
452
Cu
72
He
-252.094
453
Cu
72
Li
-252.094
454
BeCu
72
-252.094
455
Cu
72
B
-252.094
456
Cu
72
C
-252.094
457
Cu
72
N
-252.094
458
Cu
72
O
-252.094
459
Cu
72
F
-252.094
460
Cu
72
Ne
-252.094
461
Cu
72
Na
-252.094
462
Cu
72
Mg
-252.094
463
AlCu
72
-252.094
464
Cu
72
Si
-252.094
465
Cu
72
P
-252.094
466
Cu
72
S
-252.094
467
Cu
72
Cl
-252.094
468
Cu
72
Ar
-252.094
469
Cu
72
H
-252.094
470
Cu
72
He
-252.094
471
Cu
72
Li
-252.094
472
BeCu
72
-252.094
473
Cu
72
B
-252.094
474
Cu
72
C
-252.094
475
Cu
72
N
-252.094
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