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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 501-525 out of 594
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Dipole_val
ads_E
ads_site
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Number of atoms
✕
atom_E
✕
Calculator
✕
Volume
✕
501
Cu
72
P
15M
73
-1.888
vasp
2163.104
502
Cu
72
S
15M
73
-0.945
vasp
2163.104
503
Cu
72
Cl
15M
73
-0.243
vasp
2163.104
504
Cu
72
Ar
15M
73
-0.025
vasp
2163.104
505
Cu
72
H
15M
73
-1.117
vasp
2163.104
506
Cu
72
He
15M
73
0.002
vasp
2163.104
507
Cu
72
Li
15M
73
-0.299
vasp
2163.104
508
BeCu
72
15M
73
-0.039
vasp
2163.104
509
Cu
72
B
15M
73
-0.349
vasp
2163.104
510
Cu
72
C
15M
73
-1.248
vasp
2163.104
511
Cu
72
N
15M
73
-3.124
vasp
2163.104
512
Cu
72
O
15M
73
-1.533
vasp
2163.104
513
Cu
72
F
15M
73
-0.424
vasp
2163.104
514
Cu
72
Ne
15M
73
-0.013
vasp
2163.104
515
Cu
72
Na
15M
73
-0.225
vasp
2163.104
516
Cu
72
Mg
15M
73
-0.004
vasp
2163.104
517
AlCu
72
15M
73
-0.295
vasp
2163.104
518
Cu
72
Si
15M
73
-0.830
vasp
2163.104
519
Cu
72
P
15M
73
-1.888
vasp
2163.104
520
Cu
72
S
15M
73
-0.945
vasp
2163.104
521
Cu
72
Cl
15M
73
-0.243
vasp
2163.104
522
Cu
72
Ar
15M
73
-0.025
vasp
2163.104
523
Cu
54
H
15M
55
-1.120
vasp
1730.483
524
Cu
54
He
15M
55
0.002
vasp
1730.483
525
Cu
54
Li
15M
55
-0.299
vasp
1730.483
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