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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 476-500 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
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
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200
↓
ID
✕
Formula
✕
Charge
✕
Mass
✕
476
Cu
72
O
0.000
4591.311
477
Cu
72
F
0.000
4594.310
478
Cu
72
Ne
0.000
4595.492
479
Cu
72
Na
0.000
4598.302
480
Cu
72
Mg
0.000
4599.617
481
AlCu
72
0.000
4602.294
482
Cu
72
Si
0.000
4603.397
483
Cu
72
P
0.000
4606.286
484
Cu
72
S
0.000
4607.372
485
Cu
72
Cl
0.000
4610.762
486
Cu
72
Ar
0.000
4615.260
487
Cu
72
H
0.000
4576.320
488
Cu
72
He
0.000
4579.315
489
Cu
72
Li
0.000
4582.252
490
BeCu
72
0.000
4584.324
491
Cu
72
B
0.000
4586.122
492
Cu
72
C
0.000
4587.323
493
Cu
72
N
0.000
4589.319
494
Cu
72
O
0.000
4591.311
495
Cu
72
F
0.000
4594.310
496
Cu
72
Ne
0.000
4595.492
497
Cu
72
Na
0.000
4598.302
498
Cu
72
Mg
0.000
4599.617
499
AlCu
72
0.000
4602.294
500
Cu
72
Si
0.000
4603.397
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