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MATLAB-code
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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ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Volume
✕
Username
✕
Dipole_val
✕
ads_E
✕
551
Cu
54
Na
15M
1730.483
hecc
-4.502
-1.954
552
Cu
54
Mg
15M
1730.483
hecc
-2.595
-1.707
553
AlCu
54
15M
1730.483
hecc
-1.006
-3.184
554
Cu
54
Si
15M
1730.483
hecc
0.043
-4.102
555
Cu
54
P
15M
1730.483
hecc
0.624
-3.815
556
Cu
54
S
15M
1730.483
hecc
0.764
-4.518
557
Cu
54
Cl
15M
1730.483
hecc
0.388
-3.393
558
Cu
54
Ar
15M
1730.483
hecc
-0.053
-0.008
559
Cu
54
H
15M
1730.483
hecc
0.014
-2.559
560
Cu
54
He
15M
1730.483
hecc
-0.017
-0.003
561
Cu
54
Li
15M
1730.483
hecc
-3.370
-2.322
562
BeCu
54
15M
1730.483
hecc
-0.736
-2.589
563
Cu
54
B
15M
1730.483
hecc
0.322
-4.498
564
Cu
54
C
15M
1730.483
hecc
0.460
-5.161
565
Cu
54
N
15M
1730.483
hecc
0.716
-3.931
566
Cu
54
O
15M
1730.483
hecc
0.781
-5.094
567
Cu
54
F
15M
1730.483
hecc
0.687
-4.236
568
Cu
54
Ne
15M
1730.483
hecc
-0.008
-0.008
569
Cu
54
Na
15M
1730.483
hecc
-4.513
-1.948
570
Cu
54
Mg
15M
1730.483
hecc
-2.577
-1.691
571
AlCu
54
15M
1730.483
hecc
-0.999
-3.201
572
Cu
54
Si
15M
1730.483
hecc
0.034
-4.137
573
Cu
54
P
15M
1730.483
hecc
0.602
-3.853
574
Cu
54
S
15M
1730.483
hecc
0.738
-4.557
575
Cu
54
Cl
15M
1730.483
hecc
0.581
-3.318
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