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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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ads_E
ads_site
Time since creation (age)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
atom_E
✕
551
Cu
54
Na
-4.502
-0.225
552
Cu
54
Mg
-2.595
-0.004
553
AlCu
54
-1.006
-0.295
554
Cu
54
Si
0.043
-0.830
555
Cu
54
P
0.624
-1.888
556
Cu
54
S
0.764
-0.945
557
Cu
54
Cl
0.388
-0.243
558
Cu
54
Ar
-0.053
-0.025
559
Cu
54
H
0.014
-1.120
560
Cu
54
He
-0.017
0.002
561
Cu
54
Li
-3.370
-0.299
562
BeCu
54
-0.736
-0.039
563
Cu
54
B
0.322
-0.349
564
Cu
54
C
0.460
-1.250
565
Cu
54
N
0.716
-3.120
566
Cu
54
O
0.781
-1.530
567
Cu
54
F
0.687
-0.424
568
Cu
54
Ne
-0.008
-0.013
569
Cu
54
Na
-4.513
-0.225
570
Cu
54
Mg
-2.577
-0.004
571
AlCu
54
-0.999
-0.295
572
Cu
54
Si
0.034
-0.830
573
Cu
54
P
0.602
-1.890
574
Cu
54
S
0.738
-0.945
575
Cu
54
Cl
0.581
-0.243
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