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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 551-575 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Formula
✕
Calculator
✕
Charge
✕
Mass
✕
distance
✕
PBC
✕
551
Cu
54
Na
vasp
0.000
3454.474
2.376
TTT
552
Cu
54
Mg
vasp
0.000
3455.789
2.025
TTT
553
AlCu
54
vasp
0.000
3458.466
1.820
TTT
554
Cu
54
Si
vasp
0.000
3459.569
1.670
TTT
555
Cu
54
P
vasp
0.000
3462.458
1.593
TTT
556
Cu
54
S
vasp
0.000
3463.544
1.602
TTT
557
Cu
54
Cl
vasp
0.000
3466.934
1.841
TTT
558
Cu
54
Ar
vasp
0.000
3471.432
3.920
TTT
559
Cu
54
H
vasp
0.000
3432.492
0.916
TTT
560
Cu
54
He
vasp
0.000
3435.487
3.776
TTT
561
Cu
54
Li
vasp
0.000
3438.424
2.025
TTT
562
BeCu
54
vasp
0.000
3440.496
1.308
TTT
563
Cu
54
B
vasp
0.000
3442.294
0.834
TTT
564
Cu
54
C
vasp
0.000
3443.495
0.665
TTT
565
Cu
54
N
vasp
0.000
3445.491
0.958
TTT
566
Cu
54
O
vasp
0.000
3447.483
1.073
TTT
567
Cu
54
F
vasp
0.000
3450.482
1.409
TTT
568
Cu
54
Ne
vasp
0.000
3451.664
3.657
TTT
569
Cu
54
Na
vasp
0.000
3454.474
2.384
TTT
570
Cu
54
Mg
vasp
0.000
3455.789
1.991
TTT
571
AlCu
54
vasp
0.000
3458.466
1.820
TTT
572
Cu
54
Si
vasp
0.000
3459.569
1.654
TTT
573
Cu
54
P
vasp
0.000
3462.458
1.585
TTT
574
Cu
54
S
vasp
0.000
3463.544
1.587
TTT
575
Cu
54
Cl
vasp
0.000
3466.934
1.895
TTT
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