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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 501-525 out of 594
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ads_E
ads_site
atom_E
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
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Volume
✕
Username
✕
Dipole_val
✕
501
Cu
72
P
15M
2163.104
hecc
0.631
502
Cu
72
S
15M
2163.104
hecc
0.628
503
Cu
72
Cl
15M
2163.104
hecc
1.060
504
Cu
72
Ar
15M
2163.104
hecc
-0.061
505
Cu
72
H
15M
2163.104
hecc
0.728
506
Cu
72
He
15M
2163.104
hecc
-0.030
507
Cu
72
Li
15M
2163.104
hecc
-4.654
508
BeCu
72
15M
2163.104
hecc
-0.984
509
Cu
72
B
15M
2163.104
hecc
0.649
510
Cu
72
C
15M
2163.104
hecc
1.506
511
Cu
72
N
15M
2163.104
hecc
2.125
512
Cu
72
O
15M
2163.104
hecc
2.704
513
Cu
72
F
15M
2163.104
hecc
2.758
514
Cu
72
Ne
15M
2163.104
hecc
-0.029
515
Cu
72
Na
15M
2163.104
hecc
-5.698
516
Cu
72
Mg
15M
2163.104
hecc
-2.721
517
AlCu
72
15M
2163.104
hecc
-1.130
518
Cu
72
Si
15M
2163.104
hecc
0.302
519
Cu
72
P
15M
2163.104
hecc
1.317
520
Cu
72
S
15M
2163.104
hecc
2.164
521
Cu
72
Cl
15M
2163.104
hecc
2.539
522
Cu
72
Ar
15M
2163.104
hecc
-0.149
523
Cu
54
H
15M
1730.483
hecc
0.013
524
Cu
54
He
15M
1730.483
hecc
-0.021
525
Cu
54
Li
15M
1730.483
hecc
-3.352
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