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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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Dipole_val
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
atom_E
✕
501
Cu
72
P
-252.094
-1.888
502
Cu
72
S
-252.094
-0.945
503
Cu
72
Cl
-252.094
-0.243
504
Cu
72
Ar
-252.094
-0.025
505
Cu
72
H
-252.094
-1.117
506
Cu
72
He
-252.094
0.002
507
Cu
72
Li
-252.094
-0.299
508
BeCu
72
-252.094
-0.039
509
Cu
72
B
-252.094
-0.349
510
Cu
72
C
-252.094
-1.248
511
Cu
72
N
-252.094
-3.124
512
Cu
72
O
-252.094
-1.533
513
Cu
72
F
-252.094
-0.424
514
Cu
72
Ne
-252.094
-0.013
515
Cu
72
Na
-252.094
-0.225
516
Cu
72
Mg
-252.094
-0.004
517
AlCu
72
-252.094
-0.295
518
Cu
72
Si
-252.094
-0.830
519
Cu
72
P
-252.094
-1.888
520
Cu
72
S
-252.094
-0.945
521
Cu
72
Cl
-252.094
-0.243
522
Cu
72
Ar
-252.094
-0.025
523
Cu
54
H
-192.845
-1.120
524
Cu
54
He
-192.845
0.002
525
Cu
54
Li
-192.845
-0.299
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