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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 501-525 out of 594
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ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
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
✕
ads_E
✕
Mass
✕
plane_index
✕
Maximum force
✕
Dipole_val
✕
501
Cu
72
P
-4.158
4606.286
110
0.007
0.631
502
Cu
72
S
-4.563
4607.372
110
0.005
0.628
503
Cu
72
Cl
-3.480
4610.762
110
0.009
1.060
504
Cu
72
Ar
-0.043
4615.260
110
0.011
-0.061
505
Cu
72
H
-1.905
4576.320
110
0.006
0.728
506
Cu
72
He
-0.029
4579.315
110
0.009
-0.030
507
Cu
72
Li
-1.785
4582.252
110
0.004
-4.654
508
BeCu
72
-1.340
4584.324
110
0.013
-0.984
509
Cu
72
B
-2.695
4586.122
110
0.008
0.649
510
Cu
72
C
-2.924
4587.323
110
0.010
1.506
511
Cu
72
N
-1.624
4589.319
110
0.009
2.125
512
Cu
72
O
-3.458
4591.311
110
0.007
2.704
513
Cu
72
F
-4.073
4594.310
110
0.010
2.758
514
Cu
72
Ne
-0.032
4595.492
110
0.007
-0.029
515
Cu
72
Na
-1.541
4598.302
110
0.009
-5.698
516
Cu
72
Mg
-0.965
4599.617
110
0.006
-2.721
517
AlCu
72
-2.343
4602.294
110
0.010
-1.130
518
Cu
72
Si
-2.880
4603.397
110
0.013
0.302
519
Cu
72
P
-2.325
4606.286
110
0.008
1.317
520
Cu
72
S
-3.255
4607.372
110
0.009
2.164
521
Cu
72
Cl
-3.237
4610.762
110
0.006
2.539
522
Cu
72
Ar
-0.028
4615.260
110
0.008
-0.149
523
Cu
54
H
-2.559
3432.492
111
0.005
0.013
524
Cu
54
He
-0.002
3435.487
111
0.010
-0.021
525
Cu
54
Li
-2.334
3438.424
111
0.006
-3.352
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