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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 526-8 out of 8
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Dipole_val
ads_E
ads_site
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
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
atom_E
✕
Username
✕
Calculator
✕
slab_E
✕
526
BeCu
54
15M
-0.039
hecc
vasp
-192.845
527
Cu
54
B
15M
-0.349
hecc
vasp
-192.845
528
Cu
54
C
15M
-1.250
hecc
vasp
-192.845
529
Cu
54
N
15M
-3.120
hecc
vasp
-192.845
530
Cu
54
O
15M
-1.530
hecc
vasp
-192.845
531
Cu
54
F
15M
-0.424
hecc
vasp
-192.845
532
Cu
54
Ne
15M
-0.013
hecc
vasp
-192.845
533
Cu
54
Na
15M
-0.225
hecc
vasp
-192.845
534
Cu
54
Mg
15M
-0.004
hecc
vasp
-192.845
535
AlCu
54
15M
-0.295
hecc
vasp
-192.845
536
Cu
54
Si
15M
-0.830
hecc
vasp
-192.845
537
Cu
54
P
15M
-1.890
hecc
vasp
-192.845
538
Cu
54
S
15M
-0.945
hecc
vasp
-192.845
539
Cu
54
Cl
15M
-0.243
hecc
vasp
-192.845
540
Cu
54
Ar
15M
-0.025
hecc
vasp
-192.845
541
Cu
54
H
15M
-1.117
hecc
vasp
-192.845
542
Cu
54
He
15M
0.002
hecc
vasp
-192.845
543
Cu
54
Li
15M
-0.299
hecc
vasp
-192.845
544
BeCu
54
15M
-0.039
hecc
vasp
-192.845
545
Cu
54
B
15M
-0.349
hecc
vasp
-192.845
546
Cu
54
C
15M
-1.248
hecc
vasp
-192.845
547
Cu
54
N
15M
-3.124
hecc
vasp
-192.845
548
Cu
54
O
15M
-1.533
hecc
vasp
-192.845
549
Cu
54
F
15M
-0.424
hecc
vasp
-192.845
550
Cu
54
Ne
15M
-0.013
hecc
vasp
-192.845
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