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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 576-594 out of 594
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Maximum force
✕
Maximum stress
✕
Username
✕
atom_E
✕
plane_index
✕
576
Cu
54
Ar
15M
0.012
0.007
hecc
-0.025
111
577
Cu
54
H
15M
0.006
0.007
hecc
-1.117
111
578
Cu
54
He
15M
0.009
0.007
hecc
0.002
111
579
Cu
54
Li
15M
0.008
0.008
hecc
-0.299
111
580
BeCu
54
15M
0.008
0.008
hecc
-0.039
111
581
Cu
54
B
15M
0.011
0.007
hecc
-0.349
111
582
Cu
54
C
15M
0.009
0.008
hecc
-1.248
111
583
Cu
54
N
15M
0.479
0.007
hecc
-3.124
111
584
Cu
54
O
15M
0.007
0.007
hecc
-1.533
111
585
Cu
54
F
15M
0.010
0.006
hecc
-0.424
111
586
Cu
54
Ne
15M
0.009
0.007
hecc
-0.013
111
587
Cu
54
Na
15M
0.009
0.008
hecc
-0.225
111
588
Cu
54
Mg
15M
0.008
0.008
hecc
-0.004
111
589
AlCu
54
15M
0.007
0.007
hecc
-0.295
111
590
Cu
54
Si
15M
0.008
0.008
hecc
-0.830
111
591
Cu
54
P
15M
0.008
0.008
hecc
-1.888
111
592
Cu
54
S
15M
0.009
0.008
hecc
-0.945
111
593
Cu
54
Cl
15M
0.008
0.006
hecc
-0.243
111
594
Cu
54
Ar
15M
0.010
0.007
hecc
-0.025
111
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