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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 526-550 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)
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
✕
Dipole_val
✕
ads_E
✕
plane_index
✕
Age
✕
526
BeCu
54
-0.793
-2.619
111
15M
527
Cu
54
B
0.375
-4.490
111
15M
528
Cu
54
C
0.645
-5.211
111
15M
529
Cu
54
N
0.716
-3.932
111
15M
530
Cu
54
O
0.779
-5.095
111
15M
531
Cu
54
F
0.691
-4.237
111
15M
532
Cu
54
Ne
-0.008
-0.008
111
15M
533
Cu
54
Na
-4.509
-1.954
111
15M
534
Cu
54
Mg
-2.586
-1.709
111
15M
535
AlCu
54
-0.999
-3.201
111
15M
536
Cu
54
Si
0.033
-4.137
111
15M
537
Cu
54
P
0.599
-3.854
111
15M
538
Cu
54
S
0.730
-4.558
111
15M
539
Cu
54
Cl
0.342
-3.399
111
15M
540
Cu
54
Ar
-0.060
-0.007
111
15M
541
Cu
54
H
0.018
-2.558
111
15M
542
Cu
54
He
-0.018
-0.003
111
15M
543
Cu
54
Li
-3.363
-2.332
111
15M
544
BeCu
54
-0.802
-2.613
111
15M
545
Cu
54
B
0.352
-4.474
111
15M
546
Cu
54
C
0.620
-5.168
111
15M
547
Cu
54
N
0.718
-3.847
111
15M
548
Cu
54
O
0.820
-5.003
111
15M
549
Cu
54
F
0.747
-4.205
111
15M
550
Cu
54
Ne
-0.010
-0.008
111
15M
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