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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_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
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
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ID
✕
Formula
✕
atom_E
✕
ads_E
✕
Mass
✕
Dipole_val
✕
Maximum force
✕
plane_index
✕
551
Cu
54
Na
-0.225
-1.954
3454.474
-4.502
0.009
111
552
Cu
54
Mg
-0.004
-1.707
3455.789
-2.595
0.005
111
553
AlCu
54
-0.295
-3.184
3458.466
-1.006
0.008
111
554
Cu
54
Si
-0.830
-4.102
3459.569
0.043
0.009
111
555
Cu
54
P
-1.888
-3.815
3462.458
0.624
0.004
111
556
Cu
54
S
-0.945
-4.518
3463.544
0.764
0.009
111
557
Cu
54
Cl
-0.243
-3.393
3466.934
0.388
0.009
111
558
Cu
54
Ar
-0.025
-0.008
3471.432
-0.053
0.009
111
559
Cu
54
H
-1.120
-2.559
3432.492
0.014
0.006
111
560
Cu
54
He
0.002
-0.003
3435.487
-0.017
0.006
111
561
Cu
54
Li
-0.299
-2.322
3438.424
-3.370
0.007
111
562
BeCu
54
-0.039
-2.589
3440.496
-0.736
0.009
111
563
Cu
54
B
-0.349
-4.498
3442.294
0.322
0.008
111
564
Cu
54
C
-1.250
-5.161
3443.495
0.460
0.010
111
565
Cu
54
N
-3.120
-3.931
3445.491
0.716
0.008
111
566
Cu
54
O
-1.530
-5.094
3447.483
0.781
0.007
111
567
Cu
54
F
-0.424
-4.236
3450.482
0.687
0.009
111
568
Cu
54
Ne
-0.013
-0.008
3451.664
-0.008
0.007
111
569
Cu
54
Na
-0.225
-1.948
3454.474
-4.513
0.006
111
570
Cu
54
Mg
-0.004
-1.691
3455.789
-2.577
0.010
111
571
AlCu
54
-0.295
-3.201
3458.466
-0.999
0.010
111
572
Cu
54
Si
-0.830
-4.137
3459.569
0.034
0.010
111
573
Cu
54
P
-1.890
-3.853
3462.458
0.602
0.006
111
574
Cu
54
S
-0.945
-4.557
3463.544
0.738
0.008
111
575
Cu
54
Cl
-0.243
-3.318
3466.934
0.581
0.011
111
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