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MATLAB-code
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 276-8 out of 8
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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)
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
✕
Mass
✕
Charge
✕
276
Ag
72
C
7778.521
0.000
277
Ag
72
N
7780.517
0.000
278
Ag
72
O
7782.509
0.000
279
Ag
72
F
7785.509
0.000
280
Ag
72
Ne
7786.690
0.000
281
Ag
72
Na
7789.500
0.000
282
Ag
72
Mg
7790.815
0.000
283
Ag
72
Al
7793.492
0.000
284
Ag
72
Si
7794.595
0.000
285
Ag
72
P
7797.484
0.000
286
Ag
72
S
7798.570
0.000
287
Ag
72
Cl
7801.960
0.000
288
Ag
72
Ar
7806.458
0.000
289
Ag
72
H
7767.518
0.000
290
Ag
72
He
7770.513
0.000
291
Ag
72
Li
7773.450
0.000
292
Ag
72
Be
7775.523
0.000
293
Ag
72
B
7777.320
0.000
294
Ag
72
C
7778.521
0.000
295
Ag
72
N
7780.517
0.000
296
Ag
72
O
7782.509
0.000
297
Ag
72
F
7785.509
0.000
298
Ag
72
Ne
7786.690
0.000
299
Ag
72
Na
7789.500
0.000
300
Ag
72
Mg
7790.815
0.000
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