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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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VASP file
last_column file
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
100
200
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ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
ads_E
✕
476
Cu
72
O
0.009
vasp
-4.736
477
Cu
72
F
0.005
vasp
-4.529
478
Cu
72
Ne
0.009
vasp
-0.045
479
Cu
72
Na
0.008
vasp
-1.591
480
Cu
72
Mg
0.009
vasp
-1.126
481
AlCu
72
0.007
vasp
-2.578
482
Cu
72
Si
0.009
vasp
-3.371
483
Cu
72
P
0.006
vasp
-3.109
484
Cu
72
S
0.008
vasp
-4.158
485
Cu
72
Cl
0.009
vasp
-3.657
486
Cu
72
Ar
0.007
vasp
-0.038
487
Cu
72
H
0.007
vasp
-2.401
488
Cu
72
He
0.009
vasp
-0.043
489
Cu
72
Li
0.009
vasp
-2.330
490
BeCu
72
0.007
vasp
-3.075
491
Cu
72
B
0.010
vasp
-5.048
492
Cu
72
C
0.009
vasp
-5.556
493
Cu
72
N
0.007
vasp
-3.937
494
Cu
72
O
0.009
vasp
-4.906
495
Cu
72
F
0.008
vasp
-4.275
496
Cu
72
Ne
0.009
vasp
-0.046
497
Cu
72
Na
0.005
vasp
-1.908
498
Cu
72
Mg
0.010
vasp
-1.829
499
AlCu
72
0.005
vasp
-3.511
500
Cu
72
Si
0.006
vasp
-4.557
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