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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 551-8 out of 8
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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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100
200
↓
ID
✕
Formula
✕
atom_E
✕
Mass
✕
Magnetic moment
✕
551
Cu
54
Na
-0.225
3454.474
-0.000
552
Cu
54
Mg
-0.004
3455.789
-0.000
553
AlCu
54
-0.295
3458.466
0.000
554
Cu
54
Si
-0.830
3459.569
0.000
555
Cu
54
P
-1.888
3462.458
0.000
556
Cu
54
S
-0.945
3463.544
0.000
557
Cu
54
Cl
-0.243
3466.934
-0.000
558
Cu
54
Ar
-0.025
3471.432
0.000
559
Cu
54
H
-1.120
3432.492
-0.000
560
Cu
54
He
0.002
3435.487
0.000
561
Cu
54
Li
-0.299
3438.424
0.000
562
BeCu
54
-0.039
3440.496
-0.000
563
Cu
54
B
-0.349
3442.294
0.000
564
Cu
54
C
-1.250
3443.495
0.000
565
Cu
54
N
-3.120
3445.491
-0.000
566
Cu
54
O
-1.530
3447.483
-0.000
567
Cu
54
F
-0.424
3450.482
0.000
568
Cu
54
Ne
-0.013
3451.664
0.000
569
Cu
54
Na
-0.225
3454.474
-0.000
570
Cu
54
Mg
-0.004
3455.789
0.000
571
AlCu
54
-0.295
3458.466
0.000
572
Cu
54
Si
-0.830
3459.569
-0.000
573
Cu
54
P
-1.890
3462.458
-0.000
574
Cu
54
S
-0.945
3463.544
-0.000
575
Cu
54
Cl
-0.243
3466.934
0.000
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