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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 276-300 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
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
✕
atom_E
✕
276
Ag
72
C
-1.248
277
Ag
72
N
-3.124
278
Ag
72
O
-1.533
279
Ag
72
F
-0.424
280
Ag
72
Ne
-0.013
281
Ag
72
Na
-0.225
282
Ag
72
Mg
-0.004
283
Ag
72
Al
-0.295
284
Ag
72
Si
-0.830
285
Ag
72
P
-1.888
286
Ag
72
S
-0.945
287
Ag
72
Cl
-0.243
288
Ag
72
Ar
-0.025
289
Ag
72
H
-1.117
290
Ag
72
He
0.002
291
Ag
72
Li
-0.299
292
Ag
72
Be
-0.039
293
Ag
72
B
-0.349
294
Ag
72
C
-1.248
295
Ag
72
N
-3.124
296
Ag
72
O
-1.533
297
Ag
72
F
-0.424
298
Ag
72
Ne
-0.013
299
Ag
72
Na
-0.225
300
Ag
72
Mg
-0.004
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