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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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
atom_E
✕
Age
✕
Calculator
✕
Username
✕
51
Au
54
P
-165.064
-1.888
15M
vasp
hecc
52
Au
54
S
-165.064
-0.945
15M
vasp
hecc
53
Au
54
Cl
-165.064
-0.243
15M
vasp
hecc
54
Au
54
Ar
-165.064
-0.025
15M
vasp
hecc
55
Au
72
H
-218.527
-1.117
15M
vasp
hecc
56
Au
72
He
-218.527
0.002
15M
vasp
hecc
57
Au
72
Li
-218.527
-0.299
15M
vasp
hecc
58
Au
72
Be
-218.527
-0.039
15M
vasp
hecc
59
Au
72
B
-218.527
-0.349
15M
vasp
hecc
60
Au
72
C
-218.527
-1.248
15M
vasp
hecc
61
Au
72
N
-218.527
-3.124
15M
vasp
hecc
62
Au
72
O
-218.527
-1.533
15M
vasp
hecc
63
Au
72
F
-218.527
-0.424
15M
vasp
hecc
64
Au
72
Ne
-218.527
-0.013
15M
vasp
hecc
65
Au
72
Na
-218.527
-0.225
15M
vasp
hecc
66
Au
72
Mg
-218.527
-0.004
15M
vasp
hecc
67
AlAu
72
-218.527
-0.295
15M
vasp
hecc
68
Au
72
Si
-218.527
-0.830
15M
vasp
hecc
69
Au
72
P
-218.527
-1.888
15M
vasp
hecc
70
Au
72
S
-218.527
-0.945
15M
vasp
hecc
71
Au
72
Cl
-218.527
-0.243
15M
vasp
hecc
72
Au
72
Ar
-218.527
-0.025
15M
vasp
hecc
73
Au
72
H
-218.527
-1.117
15M
vasp
hecc
74
Au
72
He
-218.527
0.002
15M
vasp
hecc
75
Au
72
Li
-218.527
-0.299
15M
vasp
hecc
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