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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 51-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
Username
✕
Calculator
✕
Mass
✕
Number of atoms
✕
51
Au
54
P
2.068
hecc
vasp
10667.168
55
52
Au
54
S
2.223
hecc
vasp
10668.255
55
53
Au
54
Cl
2.348
hecc
vasp
10671.645
55
54
Au
54
Ar
3.732
hecc
vasp
10676.143
55
55
Au
72
H
0.550
hecc
vasp
14182.601
73
56
Au
72
He
3.257
hecc
vasp
14185.596
73
57
Au
72
Li
1.239
hecc
vasp
14188.533
73
58
Au
72
Be
0.506
hecc
vasp
14190.605
73
59
Au
72
B
0.212
hecc
vasp
14192.403
73
60
Au
72
C
0.153
hecc
vasp
14193.604
73
61
Au
72
N
0.283
hecc
vasp
14195.600
73
62
Au
72
O
0.490
hecc
vasp
14197.592
73
63
Au
72
F
1.058
hecc
vasp
14200.591
73
64
Au
72
Ne
3.091
hecc
vasp
14201.773
73
65
Au
72
Na
1.723
hecc
vasp
14204.583
73
66
Au
72
Mg
1.112
hecc
vasp
14205.898
73
67
AlAu
72
0.784
hecc
vasp
14208.575
73
68
Au
72
Si
0.676
hecc
vasp
14209.678
73
69
Au
72
P
0.689
hecc
vasp
14212.567
73
70
Au
72
S
0.863
hecc
vasp
14213.653
73
71
Au
72
Cl
1.609
hecc
vasp
14217.043
73
72
Au
72
Ar
3.253
hecc
vasp
14221.541
73
73
Au
72
H
0.625
hecc
vasp
14182.601
73
74
Au
72
He
3.259
hecc
vasp
14185.596
73
75
Au
72
Li
1.284
hecc
vasp
14188.533
73
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