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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 401-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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
✕
Charge
✕
distance
✕
PBC
✕
Calculator
✕
401
hecc
0.000
0.409
TTT
vasp
402
hecc
0.000
0.260
TTT
vasp
403
hecc
0.000
0.399
TTT
vasp
404
hecc
0.000
0.772
TTT
vasp
405
hecc
0.000
1.238
TTT
vasp
406
hecc
0.000
3.499
TTT
vasp
407
hecc
0.000
2.267
TTT
vasp
408
hecc
0.000
1.901
TTT
vasp
409
hecc
0.000
1.591
TTT
vasp
410
hecc
0.000
1.362
TTT
vasp
411
hecc
0.000
1.257
TTT
vasp
412
hecc
0.000
1.315
TTT
vasp
413
hecc
0.000
1.658
TTT
vasp
414
hecc
0.000
3.861
TTT
vasp
415
hecc
0.000
-1.518
TTT
vasp
416
hecc
0.000
-3.693
TTT
vasp
417
hecc
0.000
-2.075
TTT
vasp
418
hecc
0.000
-1.654
TTT
vasp
419
hecc
0.000
-1.644
TTT
vasp
420
hecc
0.000
-1.452
TTT
vasp
421
hecc
0.000
-1.469
TTT
vasp
422
hecc
0.000
-1.625
TTT
vasp
423
hecc
0.000
-1.844
TTT
vasp
424
hecc
0.000
-3.509
TTT
vasp
425
hecc
0.000
-2.401
TTT
vasp
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