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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 376-400 out of 594
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ads_E
ads_site
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Energy
✕
Age
✕
Maximum stress
✕
376
Ag
45
S
1.274
-120.960
15M
0.004
377
Ag
45
Cl
1.389
-119.563
15M
0.005
378
Ag
45
Ar
-0.053
-116.367
15M
0.006
379
Ag
45
H
0.382
-119.014
15M
0.005
380
Ag
45
He
-0.012
-116.340
15M
0.006
381
Ag
45
Li
-3.603
-118.406
15M
0.006
382
Ag
45
Be
-0.770
-117.489
15M
0.006
383
Ag
45
B
0.500
-118.818
15M
0.006
384
Ag
45
C
1.149
-119.535
15M
0.005
385
Ag
45
N
1.751
-119.923
15M
0.005
386
Ag
45
O
2.342
-120.244
15M
0.005
387
Ag
45
F
2.574
-120.151
15M
0.005
388
Ag
45
Ne
-0.014
-116.356
15M
0.006
389
Ag
45
Na
-4.477
-118.095
15M
0.006
390
Ag
45
Mg
-2.119
-117.217
15M
0.006
391
Ag
45
Al
-0.850
-118.749
15M
0.006
392
Ag
45
Si
0.159
-119.579
15M
0.006
393
Ag
45
P
1.008
-119.881
15M
0.006
394
Ag
45
S
1.914
-119.819
15M
0.005
395
Ag
45
Cl
2.419
-119.270
15M
0.005
396
Ag
45
Ar
-0.098
-116.362
15M
0.006
397
Cu
54
H
-0.040
-194.134
15M
0.009
398
Cu
54
He
-0.013
-190.564
15M
0.010
399
Cu
54
Li
-2.989
-193.113
15M
0.009
400
BeCu
54
-0.069
-193.566
15M
0.008
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