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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 526-31 out of 31
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Dipole_val
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
distance
✕
ads_site
✕
Maximum stress
✕
ads_E
✕
str_E
✕
526
BeCu
54
0.000
1.451
2h
0.008
-2.619
-195.504
527
Cu
54
B
0.000
1.151
2h
0.006
-4.490
-197.683
528
Cu
54
C
0.000
0.969
2h
0.006
-5.211
-199.306
529
Cu
54
N
0.000
0.961
2h
0.005
-3.932
-199.897
530
Cu
54
O
0.000
1.074
2h
0.005
-5.095
-199.470
531
Cu
54
F
0.000
1.412
2h
0.006
-4.237
-197.506
532
Cu
54
Ne
0.000
3.642
2h
0.007
-0.008
-192.866
533
Cu
54
Na
0.000
2.382
2h
0.008
-1.954
-195.024
534
Cu
54
Mg
0.000
2.028
2h
0.007
-1.709
-194.558
535
AlCu
54
0.000
1.816
2h
0.007
-3.201
-196.341
536
Cu
54
Si
0.000
1.653
2h
0.006
-4.137
-197.812
537
Cu
54
P
0.000
1.587
2h
0.006
-3.854
-198.589
538
Cu
54
S
0.000
1.587
2h
0.006
-4.558
-198.348
539
Cu
54
Cl
0.000
1.825
2h
0.006
-3.399
-196.487
540
Cu
54
Ar
0.000
3.872
2h
0.007
-0.007
-192.878
541
Cu
54
H
0.000
0.924
3h
0.007
-2.558
-196.520
542
Cu
54
He
0.000
3.741
3h
0.007
-0.003
-192.846
543
Cu
54
Li
0.000
2.030
3h
0.008
-2.332
-195.476
544
BeCu
54
0.000
1.445
3h
0.007
-2.613
-195.497
545
Cu
54
B
0.000
1.126
3h
0.006
-4.474
-197.667
546
Cu
54
C
0.000
0.945
3h
0.005
-5.168
-199.261
547
Cu
54
N
0.000
0.958
3h
0.005
-3.847
-199.816
548
Cu
54
O
0.000
1.094
3h
0.006
-5.003
-199.380
549
Cu
54
F
0.000
1.440
3h
0.006
-4.205
-197.474
550
Cu
54
Ne
0.000
3.613
3h
0.007
-0.008
-192.866
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