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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Mass
✕
PBC
✕
Number of atoms
✕
551
Cu
54
Na
1730.483
3454.474
TTT
55
552
Cu
54
Mg
1730.483
3455.789
TTT
55
553
AlCu
54
1730.483
3458.466
TTT
55
554
Cu
54
Si
1730.483
3459.569
TTT
55
555
Cu
54
P
1730.483
3462.458
TTT
55
556
Cu
54
S
1730.483
3463.544
TTT
55
557
Cu
54
Cl
1730.483
3466.934
TTT
55
558
Cu
54
Ar
1730.483
3471.432
TTT
55
559
Cu
54
H
1730.483
3432.492
TTT
55
560
Cu
54
He
1730.483
3435.487
TTT
55
561
Cu
54
Li
1730.483
3438.424
TTT
55
562
BeCu
54
1730.483
3440.496
TTT
55
563
Cu
54
B
1730.483
3442.294
TTT
55
564
Cu
54
C
1730.483
3443.495
TTT
55
565
Cu
54
N
1730.483
3445.491
TTT
55
566
Cu
54
O
1730.483
3447.483
TTT
55
567
Cu
54
F
1730.483
3450.482
TTT
55
568
Cu
54
Ne
1730.483
3451.664
TTT
55
569
Cu
54
Na
1730.483
3454.474
TTT
55
570
Cu
54
Mg
1730.483
3455.789
TTT
55
571
AlCu
54
1730.483
3458.466
TTT
55
572
Cu
54
Si
1730.483
3459.569
TTT
55
573
Cu
54
P
1730.483
3462.458
TTT
55
574
Cu
54
S
1730.483
3463.544
TTT
55
575
Cu
54
Cl
1730.483
3466.934
TTT
55
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