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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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
PBC
✕
Volume
✕
551
Cu
54
Na
0.009
TTT
1730.483
552
Cu
54
Mg
0.005
TTT
1730.483
553
AlCu
54
0.008
TTT
1730.483
554
Cu
54
Si
0.009
TTT
1730.483
555
Cu
54
P
0.004
TTT
1730.483
556
Cu
54
S
0.009
TTT
1730.483
557
Cu
54
Cl
0.009
TTT
1730.483
558
Cu
54
Ar
0.009
TTT
1730.483
559
Cu
54
H
0.006
TTT
1730.483
560
Cu
54
He
0.006
TTT
1730.483
561
Cu
54
Li
0.007
TTT
1730.483
562
BeCu
54
0.009
TTT
1730.483
563
Cu
54
B
0.008
TTT
1730.483
564
Cu
54
C
0.010
TTT
1730.483
565
Cu
54
N
0.008
TTT
1730.483
566
Cu
54
O
0.007
TTT
1730.483
567
Cu
54
F
0.009
TTT
1730.483
568
Cu
54
Ne
0.007
TTT
1730.483
569
Cu
54
Na
0.006
TTT
1730.483
570
Cu
54
Mg
0.010
TTT
1730.483
571
AlCu
54
0.010
TTT
1730.483
572
Cu
54
Si
0.010
TTT
1730.483
573
Cu
54
P
0.006
TTT
1730.483
574
Cu
54
S
0.008
TTT
1730.483
575
Cu
54
Cl
0.011
TTT
1730.483
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