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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 551-575 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
✕
Charge
✕
atom_E
✕
551
Cu
54
Na
0.000
-0.225
552
Cu
54
Mg
0.000
-0.004
553
AlCu
54
0.000
-0.295
554
Cu
54
Si
0.000
-0.830
555
Cu
54
P
0.000
-1.888
556
Cu
54
S
0.000
-0.945
557
Cu
54
Cl
0.000
-0.243
558
Cu
54
Ar
0.000
-0.025
559
Cu
54
H
0.000
-1.120
560
Cu
54
He
0.000
0.002
561
Cu
54
Li
0.000
-0.299
562
BeCu
54
0.000
-0.039
563
Cu
54
B
0.000
-0.349
564
Cu
54
C
0.000
-1.250
565
Cu
54
N
0.000
-3.120
566
Cu
54
O
0.000
-1.530
567
Cu
54
F
0.000
-0.424
568
Cu
54
Ne
0.000
-0.013
569
Cu
54
Na
0.000
-0.225
570
Cu
54
Mg
0.000
-0.004
571
AlCu
54
0.000
-0.295
572
Cu
54
Si
0.000
-0.830
573
Cu
54
P
0.000
-1.890
574
Cu
54
S
0.000
-0.945
575
Cu
54
Cl
0.000
-0.243
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