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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)
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
✕
Mass
✕
Calculator
✕
slab_E
✕
distance
✕
51
Au
54
P
10667.168
vasp
-165.064
2.068
52
Au
54
S
10668.255
vasp
-165.064
2.223
53
Au
54
Cl
10671.645
vasp
-165.064
2.348
54
Au
54
Ar
10676.143
vasp
-165.064
3.732
55
Au
72
H
14182.601
vasp
-218.527
0.550
56
Au
72
He
14185.596
vasp
-218.527
3.257
57
Au
72
Li
14188.533
vasp
-218.527
1.239
58
Au
72
Be
14190.605
vasp
-218.527
0.506
59
Au
72
B
14192.403
vasp
-218.527
0.212
60
Au
72
C
14193.604
vasp
-218.527
0.153
61
Au
72
N
14195.600
vasp
-218.527
0.283
62
Au
72
O
14197.592
vasp
-218.527
0.490
63
Au
72
F
14200.591
vasp
-218.527
1.058
64
Au
72
Ne
14201.773
vasp
-218.527
3.091
65
Au
72
Na
14204.583
vasp
-218.527
1.723
66
Au
72
Mg
14205.898
vasp
-218.527
1.112
67
AlAu
72
14208.575
vasp
-218.527
0.784
68
Au
72
Si
14209.678
vasp
-218.527
0.676
69
Au
72
P
14212.567
vasp
-218.527
0.689
70
Au
72
S
14213.653
vasp
-218.527
0.863
71
Au
72
Cl
14217.043
vasp
-218.527
1.609
72
Au
72
Ar
14221.541
vasp
-218.527
3.253
73
Au
72
H
14182.601
vasp
-218.527
0.625
74
Au
72
He
14185.596
vasp
-218.527
3.259
75
Au
72
Li
14188.533
vasp
-218.527
1.284
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