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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 226-250 out of 594
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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)
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
✕
Magnetic moment
✕
Energy
✕
226
Ag
54
Ne
-0.000
-138.975
227
Ag
54
Na
0.000
-140.640
228
Ag
54
Mg
-0.000
-139.985
229
Ag
54
Al
0.000
-141.653
230
Ag
54
Si
-0.000
-142.766
231
Ag
54
P
0.000
-143.245
232
Ag
54
S
-0.000
-143.218
233
Ag
54
Cl
-0.000
-142.315
234
Ag
54
Ar
0.000
-138.985
235
Ag
54
H
-0.000
-141.597
236
Ag
54
He
-0.000
-138.957
237
Ag
54
Li
-0.000
-140.835
238
Ag
54
Be
0.000
-140.056
239
Ag
54
B
0.000
-141.478
240
Ag
54
C
-0.000
-142.168
241
Ag
54
N
0.000
-142.553
242
Ag
54
O
0.000
-142.882
243
Ag
54
F
0.000
-142.850
244
Ag
54
Ne
0.000
-138.974
245
Ag
54
Na
-0.000
-140.516
246
Ag
54
Mg
-0.000
-139.753
247
Ag
54
Al
0.000
-141.326
248
Ag
54
Si
-0.000
-142.094
249
Ag
54
P
-0.000
-142.394
250
Ag
54
S
-0.000
-142.398
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