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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 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)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
Mass
✕
Maximum force
✕
476
Cu
72
O
-252.094
4591.311
0.009
477
Cu
72
F
-252.094
4594.310
0.005
478
Cu
72
Ne
-252.094
4595.492
0.009
479
Cu
72
Na
-252.094
4598.302
0.008
480
Cu
72
Mg
-252.094
4599.617
0.009
481
AlCu
72
-252.094
4602.294
0.007
482
Cu
72
Si
-252.094
4603.397
0.009
483
Cu
72
P
-252.094
4606.286
0.006
484
Cu
72
S
-252.094
4607.372
0.008
485
Cu
72
Cl
-252.094
4610.762
0.009
486
Cu
72
Ar
-252.094
4615.260
0.007
487
Cu
72
H
-252.094
4576.320
0.007
488
Cu
72
He
-252.094
4579.315
0.009
489
Cu
72
Li
-252.094
4582.252
0.009
490
BeCu
72
-252.094
4584.324
0.007
491
Cu
72
B
-252.094
4586.122
0.010
492
Cu
72
C
-252.094
4587.323
0.009
493
Cu
72
N
-252.094
4589.319
0.007
494
Cu
72
O
-252.094
4591.311
0.009
495
Cu
72
F
-252.094
4594.310
0.008
496
Cu
72
Ne
-252.094
4595.492
0.009
497
Cu
72
Na
-252.094
4598.302
0.005
498
Cu
72
Mg
-252.094
4599.617
0.010
499
AlCu
72
-252.094
4602.294
0.005
500
Cu
72
Si
-252.094
4603.397
0.006
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