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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 501-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
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200
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ID
✕
Formula
✕
Mass
✕
Calculator
✕
distance
✕
501
Cu
72
P
4606.286
vasp
0.877
502
Cu
72
S
4607.372
vasp
0.983
503
Cu
72
Cl
4610.762
vasp
1.583
504
Cu
72
Ar
4615.260
vasp
3.561
505
Cu
72
H
4576.320
vasp
1.515
506
Cu
72
He
4579.315
vasp
3.582
507
Cu
72
Li
4582.252
vasp
2.095
508
BeCu
72
4584.324
vasp
1.719
509
Cu
72
B
4586.122
vasp
1.699
510
Cu
72
C
4587.323
vasp
1.526
511
Cu
72
N
4589.319
vasp
1.504
512
Cu
72
O
4591.311
vasp
1.636
513
Cu
72
F
4594.310
vasp
1.828
514
Cu
72
Ne
4595.492
vasp
3.441
515
Cu
72
Na
4598.302
vasp
2.422
516
Cu
72
Mg
4599.617
vasp
2.196
517
AlCu
72
4602.294
vasp
2.110
518
Cu
72
Si
4603.397
vasp
1.718
519
Cu
72
P
4606.286
vasp
1.495
520
Cu
72
S
4607.372
vasp
1.748
521
Cu
72
Cl
4610.762
vasp
2.147
522
Cu
72
Ar
4615.260
vasp
3.547
523
Cu
54
H
3432.492
vasp
0.915
524
Cu
54
He
3435.487
vasp
3.701
525
Cu
54
Li
3438.424
vasp
2.029
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