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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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ads_E
ads_site
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)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
atom_E
✕
Username
✕
Age
✕
Dipole_val
✕
576
Cu
54
Ar
-0.025
hecc
15M
-0.041
577
Cu
54
H
-1.117
hecc
15M
0.281
578
Cu
54
He
0.002
hecc
15M
-0.019
579
Cu
54
Li
-0.299
hecc
15M
-3.579
580
BeCu
54
-0.039
hecc
15M
-0.919
581
Cu
54
B
-0.349
hecc
15M
0.323
582
Cu
54
C
-1.248
hecc
15M
0.960
583
Cu
54
N
-3.124
hecc
15M
1.474
584
Cu
54
O
-1.533
hecc
15M
1.815
585
Cu
54
F
-0.424
hecc
15M
1.950
586
Cu
54
Ne
-0.013
hecc
15M
-0.016
587
Cu
54
Na
-0.225
hecc
15M
-4.587
588
Cu
54
Mg
-0.004
hecc
15M
-2.541
589
AlCu
54
-0.295
hecc
15M
-0.969
590
Cu
54
Si
-0.830
hecc
15M
0.022
591
Cu
54
P
-1.888
hecc
15M
0.571
592
Cu
54
S
-0.945
hecc
15M
1.109
593
Cu
54
Cl
-0.243
hecc
15M
1.499
594
Cu
54
Ar
-0.025
hecc
15M
-0.070
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