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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 551-127 out of 127
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
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
✕
Mass
✕
atom_E
✕
Maximum force
✕
distance
✕
Cu
54
Na
3454.474
-0.225
0.009
2.376
Cu
54
Mg
3455.789
-0.004
0.005
2.025
AlCu
54
3458.466
-0.295
0.008
1.820
Cu
54
Si
3459.569
-0.830
0.009
1.670
Cu
54
P
3462.458
-1.888
0.004
1.593
Cu
54
S
3463.544
-0.945
0.009
1.602
Cu
54
Cl
3466.934
-0.243
0.009
1.841
Cu
54
Ar
3471.432
-0.025
0.009
3.920
Cu
54
H
3432.492
-1.120
0.006
0.916
Cu
54
He
3435.487
0.002
0.006
3.776
Cu
54
Li
3438.424
-0.299
0.007
2.025
BeCu
54
3440.496
-0.039
0.009
1.308
Cu
54
B
3442.294
-0.349
0.008
0.834
Cu
54
C
3443.495
-1.250
0.010
0.665
Cu
54
N
3445.491
-3.120
0.008
0.958
Cu
54
O
3447.483
-1.530
0.007
1.073
Cu
54
F
3450.482
-0.424
0.009
1.409
Cu
54
Ne
3451.664
-0.013
0.007
3.657
Cu
54
Na
3454.474
-0.225
0.006
2.384
Cu
54
Mg
3455.789
-0.004
0.010
1.991
AlCu
54
3458.466
-0.295
0.010
1.820
Cu
54
Si
3459.569
-0.830
0.010
1.654
Cu
54
P
3462.458
-1.890
0.006
1.585
Cu
54
S
3463.544
-0.945
0.008
1.587
Cu
54
Cl
3466.934
-0.243
0.011
1.895
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