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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 276-300 out of 414
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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
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
✕
Energy
✕
276
Ag
72
C
-188.752
277
Ag
72
N
-189.027
278
Ag
72
O
-188.991
279
Ag
72
F
-187.997
280
Ag
72
Ne
-183.649
281
Ag
72
Na
-185.620
282
Ag
72
Mg
-185.233
283
Ag
72
Al
-186.960
284
Ag
72
Si
-188.169
285
Ag
72
P
-188.612
286
Ag
72
S
-188.285
287
Ag
72
Cl
-187.046
288
Ag
72
Ar
-183.662
289
Ag
72
H
-186.822
290
Ag
72
He
-183.623
291
Ag
72
Li
-185.611
292
Ag
72
Be
-185.210
293
Ag
72
B
-186.915
294
Ag
72
C
-187.910
295
Ag
72
N
-188.407
296
Ag
72
O
-188.673
297
Ag
72
F
-188.091
298
Ag
72
Ne
-183.644
299
Ag
72
Na
-185.280
300
Ag
72
Mg
-184.596
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