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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 526-550 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Number of atoms
✕
Magnetic moment
✕
Mass
✕
ads_E
✕
distance
✕
BeCu
54
55
0.000
3440.496
-2.619
1.451
Cu
54
B
55
-0.000
3442.294
-4.490
1.151
Cu
54
C
55
-0.000
3443.495
-5.211
0.969
Cu
54
N
55
-0.000
3445.491
-3.932
0.961
Cu
54
O
55
-0.000
3447.483
-5.095
1.074
Cu
54
F
55
0.000
3450.482
-4.237
1.412
Cu
54
Ne
55
-0.000
3451.664
-0.008
3.642
Cu
54
Na
55
0.000
3454.474
-1.954
2.382
Cu
54
Mg
55
-0.000
3455.789
-1.709
2.028
AlCu
54
55
-0.000
3458.466
-3.201
1.816
Cu
54
Si
55
-0.000
3459.569
-4.137
1.653
Cu
54
P
55
-0.000
3462.458
-3.854
1.587
Cu
54
S
55
-0.000
3463.544
-4.558
1.587
Cu
54
Cl
55
-0.000
3466.934
-3.399
1.825
Cu
54
Ar
55
0.000
3471.432
-0.007
3.872
Cu
54
H
55
-0.000
3432.492
-2.558
0.924
Cu
54
He
55
-0.000
3435.487
-0.003
3.741
Cu
54
Li
55
0.000
3438.424
-2.332
2.030
BeCu
54
55
0.000
3440.496
-2.613
1.445
Cu
54
B
55
0.000
3442.294
-4.474
1.126
Cu
54
C
55
-0.000
3443.495
-5.168
0.945
Cu
54
N
55
0.000
3445.491
-3.847
0.958
Cu
54
O
55
0.000
3447.483
-5.003
1.094
Cu
54
F
55
0.000
3450.482
-4.205
1.440
Cu
54
Ne
55
0.000
3451.664
-0.008
3.613
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