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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 501-525 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
plane_index
✕
distance
✕
501
Cu
72
P
4606.286
110
0.877
502
Cu
72
S
4607.372
110
0.983
503
Cu
72
Cl
4610.762
110
1.583
504
Cu
72
Ar
4615.260
110
3.561
505
Cu
72
H
4576.320
110
1.515
506
Cu
72
He
4579.315
110
3.582
507
Cu
72
Li
4582.252
110
2.095
508
BeCu
72
4584.324
110
1.719
509
Cu
72
B
4586.122
110
1.699
510
Cu
72
C
4587.323
110
1.526
511
Cu
72
N
4589.319
110
1.504
512
Cu
72
O
4591.311
110
1.636
513
Cu
72
F
4594.310
110
1.828
514
Cu
72
Ne
4595.492
110
3.441
515
Cu
72
Na
4598.302
110
2.422
516
Cu
72
Mg
4599.617
110
2.196
517
AlCu
72
4602.294
110
2.110
518
Cu
72
Si
4603.397
110
1.718
519
Cu
72
P
4606.286
110
1.495
520
Cu
72
S
4607.372
110
1.748
521
Cu
72
Cl
4610.762
110
2.147
522
Cu
72
Ar
4615.260
110
3.547
523
Cu
54
H
3432.492
111
0.915
524
Cu
54
He
3435.487
111
3.701
525
Cu
54
Li
3438.424
111
2.029
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