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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
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Charge
✕
Username
✕
slab_E
✕
276
Ag
72
C
7778.521
0.000
hecc
-183.628
277
Ag
72
N
7780.517
0.000
hecc
-183.628
278
Ag
72
O
7782.509
0.000
hecc
-183.628
279
Ag
72
F
7785.509
0.000
hecc
-183.628
280
Ag
72
Ne
7786.690
0.000
hecc
-183.628
281
Ag
72
Na
7789.500
0.000
hecc
-183.628
282
Ag
72
Mg
7790.815
0.000
hecc
-183.628
283
Ag
72
Al
7793.492
0.000
hecc
-183.628
284
Ag
72
Si
7794.595
0.000
hecc
-183.628
285
Ag
72
P
7797.484
0.000
hecc
-183.628
286
Ag
72
S
7798.570
0.000
hecc
-183.628
287
Ag
72
Cl
7801.960
0.000
hecc
-183.628
288
Ag
72
Ar
7806.458
0.000
hecc
-183.628
289
Ag
72
H
7767.518
0.000
hecc
-183.628
290
Ag
72
He
7770.513
0.000
hecc
-183.628
291
Ag
72
Li
7773.450
0.000
hecc
-183.628
292
Ag
72
Be
7775.523
0.000
hecc
-183.628
293
Ag
72
B
7777.320
0.000
hecc
-183.628
294
Ag
72
C
7778.521
0.000
hecc
-183.628
295
Ag
72
N
7780.517
0.000
hecc
-183.628
296
Ag
72
O
7782.509
0.000
hecc
-183.628
297
Ag
72
F
7785.509
0.000
hecc
-183.628
298
Ag
72
Ne
7786.690
0.000
hecc
-183.628
299
Ag
72
Na
7789.500
0.000
hecc
-183.628
300
Ag
72
Mg
7790.815
0.000
hecc
-183.628
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