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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 551-8 out of 8
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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
Charge
✕
Dipole_val
✕
Username
✕
distance
✕
atom_E
✕
Maximum force
✕
Volume
✕
PBC
✕
551
Cu
54
Na
-0.000
0.000
-4.502
hecc
2.376
-0.225
0.009
1730.483
TTT
552
Cu
54
Mg
-0.000
0.000
-2.595
hecc
2.025
-0.004
0.005
1730.483
TTT
553
AlCu
54
0.000
0.000
-1.006
hecc
1.820
-0.295
0.008
1730.483
TTT
554
Cu
54
Si
0.000
0.000
0.043
hecc
1.670
-0.830
0.009
1730.483
TTT
555
Cu
54
P
0.000
0.000
0.624
hecc
1.593
-1.888
0.004
1730.483
TTT
556
Cu
54
S
0.000
0.000
0.764
hecc
1.602
-0.945
0.009
1730.483
TTT
557
Cu
54
Cl
-0.000
0.000
0.388
hecc
1.841
-0.243
0.009
1730.483
TTT
558
Cu
54
Ar
0.000
0.000
-0.053
hecc
3.920
-0.025
0.009
1730.483
TTT
559
Cu
54
H
-0.000
0.000
0.014
hecc
0.916
-1.120
0.006
1730.483
TTT
560
Cu
54
He
0.000
0.000
-0.017
hecc
3.776
0.002
0.006
1730.483
TTT
561
Cu
54
Li
0.000
0.000
-3.370
hecc
2.025
-0.299
0.007
1730.483
TTT
562
BeCu
54
-0.000
0.000
-0.736
hecc
1.308
-0.039
0.009
1730.483
TTT
563
Cu
54
B
0.000
0.000
0.322
hecc
0.834
-0.349
0.008
1730.483
TTT
564
Cu
54
C
0.000
0.000
0.460
hecc
0.665
-1.250
0.010
1730.483
TTT
565
Cu
54
N
-0.000
0.000
0.716
hecc
0.958
-3.120
0.008
1730.483
TTT
566
Cu
54
O
-0.000
0.000
0.781
hecc
1.073
-1.530
0.007
1730.483
TTT
567
Cu
54
F
0.000
0.000
0.687
hecc
1.409
-0.424
0.009
1730.483
TTT
568
Cu
54
Ne
0.000
0.000
-0.008
hecc
3.657
-0.013
0.007
1730.483
TTT
569
Cu
54
Na
-0.000
0.000
-4.513
hecc
2.384
-0.225
0.006
1730.483
TTT
570
Cu
54
Mg
0.000
0.000
-2.577
hecc
1.991
-0.004
0.010
1730.483
TTT
571
AlCu
54
0.000
0.000
-0.999
hecc
1.820
-0.295
0.010
1730.483
TTT
572
Cu
54
Si
-0.000
0.000
0.034
hecc
1.654
-0.830
0.010
1730.483
TTT
573
Cu
54
P
-0.000
0.000
0.602
hecc
1.585
-1.890
0.006
1730.483
TTT
574
Cu
54
S
-0.000
0.000
0.738
hecc
1.587
-0.945
0.008
1730.483
TTT
575
Cu
54
Cl
0.000
0.000
0.581
hecc
1.895
-0.243
0.011
1730.483
TTT
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