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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 26-50 out of 127
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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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
ID
✕
Formula
✕
9
Au
54
F
529
Cu
54
N
11
Au
54
Na
276
Ag
72
C
427
AlCu
54
67
AlAu
72
401
Cu
54
B
499
AlCu
72
113
Au
72
B
239
Ag
54
B
39
Au
54
Li
324
Ag
72
Ar
275
Ag
72
B
545
Cu
54
B
158
Au
45
Si
70
Au
72
S
237
Ag
54
Li
527
Cu
54
B
361
Ag
45
H
219
Ag
54
Li
34
Au
54
S
43
Au
54
N
295
Ag
72
N
403
Cu
54
N
477
Cu
72
F
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