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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_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Formula
✕
atom_E
✕
Charge
✕
526
BeCu
54
-0.039
0.000
527
Cu
54
B
-0.349
0.000
528
Cu
54
C
-1.250
0.000
529
Cu
54
N
-3.120
0.000
530
Cu
54
O
-1.530
0.000
531
Cu
54
F
-0.424
0.000
532
Cu
54
Ne
-0.013
0.000
533
Cu
54
Na
-0.225
0.000
534
Cu
54
Mg
-0.004
0.000
535
AlCu
54
-0.295
0.000
536
Cu
54
Si
-0.830
0.000
537
Cu
54
P
-1.890
0.000
538
Cu
54
S
-0.945
0.000
539
Cu
54
Cl
-0.243
0.000
540
Cu
54
Ar
-0.025
0.000
541
Cu
54
H
-1.117
0.000
542
Cu
54
He
0.002
0.000
543
Cu
54
Li
-0.299
0.000
544
BeCu
54
-0.039
0.000
545
Cu
54
B
-0.349
0.000
546
Cu
54
C
-1.248
0.000
547
Cu
54
N
-3.124
0.000
548
Cu
54
O
-1.533
0.000
549
Cu
54
F
-0.424
0.000
550
Cu
54
Ne
-0.013
0.000
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