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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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Dipole_val
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
25
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200
↓
ID
✕
Formula
✕
distance
✕
Mass
✕
526
BeCu
54
1.451
3440.496
527
Cu
54
B
1.151
3442.294
528
Cu
54
C
0.969
3443.495
529
Cu
54
N
0.961
3445.491
530
Cu
54
O
1.074
3447.483
531
Cu
54
F
1.412
3450.482
532
Cu
54
Ne
3.642
3451.664
533
Cu
54
Na
2.382
3454.474
534
Cu
54
Mg
2.028
3455.789
535
AlCu
54
1.816
3458.466
536
Cu
54
Si
1.653
3459.569
537
Cu
54
P
1.587
3462.458
538
Cu
54
S
1.587
3463.544
539
Cu
54
Cl
1.825
3466.934
540
Cu
54
Ar
3.872
3471.432
541
Cu
54
H
0.924
3432.492
542
Cu
54
He
3.741
3435.487
543
Cu
54
Li
2.030
3438.424
544
BeCu
54
1.445
3440.496
545
Cu
54
B
1.126
3442.294
546
Cu
54
C
0.945
3443.495
547
Cu
54
N
0.958
3445.491
548
Cu
54
O
1.094
3447.483
549
Cu
54
F
1.440
3450.482
550
Cu
54
Ne
3.613
3451.664
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