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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)
ASE-calculator name (calculator)
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
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Username
✕
atom_E
✕
Maximum force
✕
551
hecc
-0.225
0.009
552
hecc
-0.004
0.005
553
hecc
-0.295
0.008
554
hecc
-0.830
0.009
555
hecc
-1.888
0.004
556
hecc
-0.945
0.009
557
hecc
-0.243
0.009
558
hecc
-0.025
0.009
559
hecc
-1.120
0.006
560
hecc
0.002
0.006
561
hecc
-0.299
0.007
562
hecc
-0.039
0.009
563
hecc
-0.349
0.008
564
hecc
-1.250
0.010
565
hecc
-3.120
0.008
566
hecc
-1.530
0.007
567
hecc
-0.424
0.009
568
hecc
-0.013
0.007
569
hecc
-0.225
0.006
570
hecc
-0.004
0.010
571
hecc
-0.295
0.010
572
hecc
-0.830
0.010
573
hecc
-1.890
0.006
574
hecc
-0.945
0.008
575
hecc
-0.243
0.011
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