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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 551-127 out of 127
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
distance
Total energy (energy)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Magnetic moment
✕
slab_E
✕
atom_E
✕
Maximum force
✕
551
Cu
54
Na
0.000
-0.000
-192.845
-0.225
0.009
552
Cu
54
Mg
0.000
-0.000
-192.845
-0.004
0.005
553
AlCu
54
0.000
0.000
-192.845
-0.295
0.008
554
Cu
54
Si
0.000
0.000
-192.845
-0.830
0.009
555
Cu
54
P
0.000
0.000
-192.845
-1.888
0.004
556
Cu
54
S
0.000
0.000
-192.845
-0.945
0.009
557
Cu
54
Cl
0.000
-0.000
-192.845
-0.243
0.009
558
Cu
54
Ar
0.000
0.000
-192.845
-0.025
0.009
559
Cu
54
H
0.000
-0.000
-192.845
-1.120
0.006
560
Cu
54
He
0.000
0.000
-192.845
0.002
0.006
561
Cu
54
Li
0.000
0.000
-192.845
-0.299
0.007
562
BeCu
54
0.000
-0.000
-192.845
-0.039
0.009
563
Cu
54
B
0.000
0.000
-192.845
-0.349
0.008
564
Cu
54
C
0.000
0.000
-192.845
-1.250
0.010
565
Cu
54
N
0.000
-0.000
-192.845
-3.120
0.008
566
Cu
54
O
0.000
-0.000
-192.845
-1.530
0.007
567
Cu
54
F
0.000
0.000
-192.845
-0.424
0.009
568
Cu
54
Ne
0.000
0.000
-192.845
-0.013
0.007
569
Cu
54
Na
0.000
-0.000
-192.845
-0.225
0.006
570
Cu
54
Mg
0.000
0.000
-192.845
-0.004
0.010
571
AlCu
54
0.000
0.000
-192.845
-0.295
0.010
572
Cu
54
Si
0.000
-0.000
-192.845
-0.830
0.010
573
Cu
54
P
0.000
-0.000
-192.845
-1.890
0.006
574
Cu
54
S
0.000
-0.000
-192.845
-0.945
0.008
575
Cu
54
Cl
0.000
0.000
-192.845
-0.243
0.011
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