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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 551-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Username
✕
Dipole_val
✕
Charge
✕
Mass
✕
551
hecc
-4.502
0.000
17285.869
552
hecc
-2.595
0.000
17285.869
553
hecc
-1.006
0.000
17285.869
554
hecc
0.043
0.000
17285.869
555
hecc
0.624
0.000
17285.869
556
hecc
0.764
0.000
17285.869
557
hecc
0.388
0.000
17285.869
558
hecc
-0.053
0.000
17285.869
559
hecc
0.014
0.000
17285.869
560
hecc
-0.017
0.000
17285.869
561
hecc
-3.370
0.000
17285.869
562
hecc
-0.736
0.000
17285.869
563
hecc
0.322
0.000
17285.869
564
hecc
0.460
0.000
17285.869
565
hecc
0.716
0.000
17285.869
566
hecc
0.781
0.000
17285.869
567
hecc
0.687
0.000
17285.869
568
hecc
-0.008
0.000
17285.869
569
hecc
-4.513
0.000
17285.869
570
hecc
-2.577
0.000
17285.869
571
hecc
-0.999
0.000
17285.869
572
hecc
0.034
0.000
17285.869
573
hecc
0.602
0.000
17285.869
574
hecc
0.738
0.000
17285.869
575
hecc
0.581
0.000
17285.869
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