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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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Dipole_val
ads_E
ads_site
Time since creation (age)
Net charge in unit cell (charge)
distance
Total energy (energy)
Chemical formula (formula)
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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200
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ID
✕
atom_E
✕
Maximum force
✕
Calculator
✕
551
-0.225
0.009
vasp
552
-0.004
0.005
vasp
553
-0.295
0.008
vasp
554
-0.830
0.009
vasp
555
-1.888
0.004
vasp
556
-0.945
0.009
vasp
557
-0.243
0.009
vasp
558
-0.025
0.009
vasp
559
-1.120
0.006
vasp
560
0.002
0.006
vasp
561
-0.299
0.007
vasp
562
-0.039
0.009
vasp
563
-0.349
0.008
vasp
564
-1.250
0.010
vasp
565
-3.120
0.008
vasp
566
-1.530
0.007
vasp
567
-0.424
0.009
vasp
568
-0.013
0.007
vasp
569
-0.225
0.006
vasp
570
-0.004
0.010
vasp
571
-0.295
0.010
vasp
572
-0.830
0.010
vasp
573
-1.890
0.006
vasp
574
-0.945
0.008
vasp
575
-0.243
0.011
vasp
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