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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 526-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
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200
↓
ID
✕
Formula
✕
Dipole_val
✕
distance
✕
Mass
✕
526
BeCu
54
-0.793
1.451
3440.496
527
Cu
54
B
0.375
1.151
3442.294
528
Cu
54
C
0.645
0.969
3443.495
529
Cu
54
N
0.716
0.961
3445.491
530
Cu
54
O
0.779
1.074
3447.483
531
Cu
54
F
0.691
1.412
3450.482
532
Cu
54
Ne
-0.008
3.642
3451.664
533
Cu
54
Na
-4.509
2.382
3454.474
534
Cu
54
Mg
-2.586
2.028
3455.789
535
AlCu
54
-0.999
1.816
3458.466
536
Cu
54
Si
0.033
1.653
3459.569
537
Cu
54
P
0.599
1.587
3462.458
538
Cu
54
S
0.730
1.587
3463.544
539
Cu
54
Cl
0.342
1.825
3466.934
540
Cu
54
Ar
-0.060
3.872
3471.432
541
Cu
54
H
0.018
0.924
3432.492
542
Cu
54
He
-0.018
3.741
3435.487
543
Cu
54
Li
-3.363
2.030
3438.424
544
BeCu
54
-0.802
1.445
3440.496
545
Cu
54
B
0.352
1.126
3442.294
546
Cu
54
C
0.620
0.945
3443.495
547
Cu
54
N
0.718
0.958
3445.491
548
Cu
54
O
0.820
1.094
3447.483
549
Cu
54
F
0.747
1.440
3450.482
550
Cu
54
Ne
-0.010
3.613
3451.664
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