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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 576-8 out of 8
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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)
Maximum force (fmax)
Chemical formula (formula)
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
✕
Magnetic moment
✕
576
-0.025
-0.000
577
-1.117
-0.000
578
0.002
0.000
579
-0.299
-0.000
580
-0.039
0.000
581
-0.349
0.000
582
-1.248
-0.000
583
-3.124
0.005
584
-1.533
0.000
585
-0.424
0.000
586
-0.013
-0.000
587
-0.225
0.000
588
-0.004
0.000
589
-0.295
-0.000
590
-0.830
-0.000
591
-1.888
-0.000
592
-0.945
-0.000
593
-0.243
-0.000
594
-0.025
-0.000
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