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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 51-75 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)
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
✕
atom_E
✕
Age
✕
Calculator
✕
51
Au
54
P
-165.064
-1.888
15M
vasp
52
Au
54
S
-165.064
-0.945
15M
vasp
53
Au
54
Cl
-165.064
-0.243
15M
vasp
54
Au
54
Ar
-165.064
-0.025
15M
vasp
55
Au
72
H
-218.527
-1.117
15M
vasp
56
Au
72
He
-218.527
0.002
15M
vasp
57
Au
72
Li
-218.527
-0.299
15M
vasp
58
Au
72
Be
-218.527
-0.039
15M
vasp
59
Au
72
B
-218.527
-0.349
15M
vasp
60
Au
72
C
-218.527
-1.248
15M
vasp
61
Au
72
N
-218.527
-3.124
15M
vasp
62
Au
72
O
-218.527
-1.533
15M
vasp
63
Au
72
F
-218.527
-0.424
15M
vasp
64
Au
72
Ne
-218.527
-0.013
15M
vasp
65
Au
72
Na
-218.527
-0.225
15M
vasp
66
Au
72
Mg
-218.527
-0.004
15M
vasp
67
AlAu
72
-218.527
-0.295
15M
vasp
68
Au
72
Si
-218.527
-0.830
15M
vasp
69
Au
72
P
-218.527
-1.888
15M
vasp
70
Au
72
S
-218.527
-0.945
15M
vasp
71
Au
72
Cl
-218.527
-0.243
15M
vasp
72
Au
72
Ar
-218.527
-0.025
15M
vasp
73
Au
72
H
-218.527
-1.117
15M
vasp
74
Au
72
He
-218.527
0.002
15M
vasp
75
Au
72
Li
-218.527
-0.299
15M
vasp
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