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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 501-8 out of 8
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ads_E
ads_site
Time since creation (age)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Username
✕
atom_E
✕
501
Cu
72
P
0.631
hecc
-1.888
502
Cu
72
S
0.628
hecc
-0.945
503
Cu
72
Cl
1.060
hecc
-0.243
504
Cu
72
Ar
-0.061
hecc
-0.025
505
Cu
72
H
0.728
hecc
-1.117
506
Cu
72
He
-0.030
hecc
0.002
507
Cu
72
Li
-4.654
hecc
-0.299
508
BeCu
72
-0.984
hecc
-0.039
509
Cu
72
B
0.649
hecc
-0.349
510
Cu
72
C
1.506
hecc
-1.248
511
Cu
72
N
2.125
hecc
-3.124
512
Cu
72
O
2.704
hecc
-1.533
513
Cu
72
F
2.758
hecc
-0.424
514
Cu
72
Ne
-0.029
hecc
-0.013
515
Cu
72
Na
-5.698
hecc
-0.225
516
Cu
72
Mg
-2.721
hecc
-0.004
517
AlCu
72
-1.130
hecc
-0.295
518
Cu
72
Si
0.302
hecc
-0.830
519
Cu
72
P
1.317
hecc
-1.888
520
Cu
72
S
2.164
hecc
-0.945
521
Cu
72
Cl
2.539
hecc
-0.243
522
Cu
72
Ar
-0.149
hecc
-0.025
523
Cu
54
H
0.013
hecc
-1.120
524
Cu
54
He
-0.021
hecc
0.002
525
Cu
54
Li
-3.352
hecc
-0.299
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