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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 526-550 out of 594
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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)
distance
Total energy (energy)
Maximum force (fmax)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
PBC
✕
Mass
✕
Number of atoms
✕
526
BeCu
54
0.000
TTT
3440.496
55
527
Cu
54
B
-0.000
TTT
3442.294
55
528
Cu
54
C
-0.000
TTT
3443.495
55
529
Cu
54
N
-0.000
TTT
3445.491
55
530
Cu
54
O
-0.000
TTT
3447.483
55
531
Cu
54
F
0.000
TTT
3450.482
55
532
Cu
54
Ne
-0.000
TTT
3451.664
55
533
Cu
54
Na
0.000
TTT
3454.474
55
534
Cu
54
Mg
-0.000
TTT
3455.789
55
535
AlCu
54
-0.000
TTT
3458.466
55
536
Cu
54
Si
-0.000
TTT
3459.569
55
537
Cu
54
P
-0.000
TTT
3462.458
55
538
Cu
54
S
-0.000
TTT
3463.544
55
539
Cu
54
Cl
-0.000
TTT
3466.934
55
540
Cu
54
Ar
0.000
TTT
3471.432
55
541
Cu
54
H
-0.000
TTT
3432.492
55
542
Cu
54
He
-0.000
TTT
3435.487
55
543
Cu
54
Li
0.000
TTT
3438.424
55
544
BeCu
54
0.000
TTT
3440.496
55
545
Cu
54
B
0.000
TTT
3442.294
55
546
Cu
54
C
-0.000
TTT
3443.495
55
547
Cu
54
N
0.000
TTT
3445.491
55
548
Cu
54
O
0.000
TTT
3447.483
55
549
Cu
54
F
0.000
TTT
3450.482
55
550
Cu
54
Ne
0.000
TTT
3451.664
55
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