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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 501-8 out of 8
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Dipole_val
ads_site
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Age
✕
atom_E
✕
Maximum stress
✕
501
Cu
72
P
-4.158
15M
-1.888
0.009
502
Cu
72
S
-4.563
15M
-0.945
0.008
503
Cu
72
Cl
-3.480
15M
-0.243
0.009
504
Cu
72
Ar
-0.043
15M
-0.025
0.009
505
Cu
72
H
-1.905
15M
-1.117
0.009
506
Cu
72
He
-0.029
15M
0.002
0.010
507
Cu
72
Li
-1.785
15M
-0.299
0.010
508
BeCu
72
-1.340
15M
-0.039
0.009
509
Cu
72
B
-2.695
15M
-0.349
0.010
510
Cu
72
C
-2.924
15M
-1.248
0.010
511
Cu
72
N
-1.624
15M
-3.124
0.010
512
Cu
72
O
-3.458
15M
-1.533
0.009
513
Cu
72
F
-4.073
15M
-0.424
0.009
514
Cu
72
Ne
-0.032
15M
-0.013
0.010
515
Cu
72
Na
-1.541
15M
-0.225
0.010
516
Cu
72
Mg
-0.965
15M
-0.004
0.009
517
AlCu
72
-2.343
15M
-0.295
0.010
518
Cu
72
Si
-2.880
15M
-0.830
0.010
519
Cu
72
P
-2.325
15M
-1.888
0.010
520
Cu
72
S
-3.255
15M
-0.945
0.009
521
Cu
72
Cl
-3.237
15M
-0.243
0.009
522
Cu
72
Ar
-0.028
15M
-0.025
0.010
523
Cu
54
H
-2.559
15M
-1.120
0.007
524
Cu
54
He
-0.002
15M
0.002
0.007
525
Cu
54
Li
-2.334
15M
-0.299
0.008
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