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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 576-594 out of 594
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ads_site
Time since creation (age)
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
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200
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ID
✕
Formula
✕
atom_E
✕
ads_E
✕
Mass
✕
Dipole_val
✕
Maximum force
✕
plane_index
✕
576
Cu
54
Ar
-0.025
-0.009
3471.432
-0.041
0.012
111
577
Cu
54
H
-1.117
-1.923
3432.492
0.281
0.006
111
578
Cu
54
He
0.002
-0.003
3435.487
-0.019
0.009
111
579
Cu
54
Li
-0.299
-2.222
3438.424
-3.579
0.008
111
580
BeCu
54
-0.039
-1.956
3440.496
-0.919
0.008
111
581
Cu
54
B
-0.349
-3.063
3442.294
0.323
0.011
111
582
Cu
54
C
-1.248
-3.219
3443.495
0.960
0.009
111
583
Cu
54
N
-3.124
-1.739
3445.491
1.474
0.479
111
584
Cu
54
O
-1.533
-3.329
3447.483
1.815
0.007
111
585
Cu
54
F
-0.424
-3.771
3450.482
1.950
0.010
111
586
Cu
54
Ne
-0.013
-0.007
3451.664
-0.016
0.009
111
587
Cu
54
Na
-0.225
-1.898
3454.474
-4.587
0.009
111
588
Cu
54
Mg
-0.004
-1.504
3455.789
-2.541
0.008
111
589
AlCu
54
-0.295
-2.799
3458.466
-0.969
0.007
111
590
Cu
54
Si
-0.830
-3.467
3459.569
0.022
0.008
111
591
Cu
54
P
-1.888
-2.813
3462.458
0.571
0.008
111
592
Cu
54
S
-0.945
-3.363
3463.544
1.109
0.009
111
593
Cu
54
Cl
-0.243
-2.991
3466.934
1.499
0.008
111
594
Cu
54
Ar
-0.025
-0.007
3471.432
-0.070
0.010
111
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