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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 501-525 out of 594
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VASP file
last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Maximum force (fmax)
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
50
100
200
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ID
✕
Calculator
✕
Energy
✕
501
vasp
-258.140
502
vasp
-257.602
503
vasp
-255.817
504
vasp
-252.163
505
vasp
-255.116
506
vasp
-252.122
507
vasp
-254.178
508
vasp
-253.474
509
vasp
-255.137
510
vasp
-256.266
511
vasp
-256.842
512
vasp
-257.085
513
vasp
-256.591
514
vasp
-252.138
515
vasp
-253.859
516
vasp
-253.063
517
vasp
-254.732
518
vasp
-255.804
519
vasp
-256.307
520
vasp
-256.293
521
vasp
-255.574
522
vasp
-252.148
523
vasp
-196.524
524
vasp
-192.846
525
vasp
-195.478
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