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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
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
✕
Age
✕
atom_E
✕
Mass
✕
Username
✕
distance
✕
551
Cu
54
Na
15M
-0.225
3454.474
hecc
2.376
552
Cu
54
Mg
15M
-0.004
3455.789
hecc
2.025
553
AlCu
54
15M
-0.295
3458.466
hecc
1.820
554
Cu
54
Si
15M
-0.830
3459.569
hecc
1.670
555
Cu
54
P
15M
-1.888
3462.458
hecc
1.593
556
Cu
54
S
15M
-0.945
3463.544
hecc
1.602
557
Cu
54
Cl
15M
-0.243
3466.934
hecc
1.841
558
Cu
54
Ar
15M
-0.025
3471.432
hecc
3.920
559
Cu
54
H
15M
-1.120
3432.492
hecc
0.916
560
Cu
54
He
15M
0.002
3435.487
hecc
3.776
561
Cu
54
Li
15M
-0.299
3438.424
hecc
2.025
562
BeCu
54
15M
-0.039
3440.496
hecc
1.308
563
Cu
54
B
15M
-0.349
3442.294
hecc
0.834
564
Cu
54
C
15M
-1.250
3443.495
hecc
0.665
565
Cu
54
N
15M
-3.120
3445.491
hecc
0.958
566
Cu
54
O
15M
-1.530
3447.483
hecc
1.073
567
Cu
54
F
15M
-0.424
3450.482
hecc
1.409
568
Cu
54
Ne
15M
-0.013
3451.664
hecc
3.657
569
Cu
54
Na
15M
-0.225
3454.474
hecc
2.384
570
Cu
54
Mg
15M
-0.004
3455.789
hecc
1.991
571
AlCu
54
15M
-0.295
3458.466
hecc
1.820
572
Cu
54
Si
15M
-0.830
3459.569
hecc
1.654
573
Cu
54
P
15M
-1.890
3462.458
hecc
1.585
574
Cu
54
S
15M
-0.945
3463.544
hecc
1.587
575
Cu
54
Cl
15M
-0.243
3466.934
hecc
1.895
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