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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
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Number of atoms (natoms)
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
✕
Volume
✕
Age
✕
Magnetic moment
✕
Mass
✕
51
Au
54
P
2654.442
15M
-0.002
10667.168
52
Au
54
S
2654.442
15M
-0.000
10668.255
53
Au
54
Cl
2654.442
15M
-0.000
10671.645
54
Au
54
Ar
2654.442
15M
0.000
10676.143
55
Au
72
H
3649.858
15M
0.000
14182.601
56
Au
72
He
3649.858
15M
0.000
14185.596
57
Au
72
Li
3649.858
15M
-0.000
14188.533
58
Au
72
Be
3649.858
15M
0.000
14190.605
59
Au
72
B
3649.858
15M
0.000
14192.403
60
Au
72
C
3649.858
15M
-0.000
14193.604
61
Au
72
N
3649.858
15M
0.000
14195.600
62
Au
72
O
3649.858
15M
-0.000
14197.592
63
Au
72
F
3649.858
15M
-0.000
14200.591
64
Au
72
Ne
3649.858
15M
0.000
14201.773
65
Au
72
Na
3649.858
15M
0.000
14204.583
66
Au
72
Mg
3649.858
15M
-0.000
14205.898
67
AlAu
72
3649.858
15M
-0.000
14208.575
68
Au
72
Si
3649.858
15M
0.000
14209.678
69
Au
72
P
3649.858
15M
-0.000
14212.567
70
Au
72
S
3649.858
15M
0.000
14213.653
71
Au
72
Cl
3649.858
15M
0.000
14217.043
72
Au
72
Ar
3649.858
15M
0.000
14221.541
73
Au
72
H
3649.858
15M
0.000
14182.601
74
Au
72
He
3649.858
15M
-0.000
14185.596
75
Au
72
Li
3649.858
15M
0.000
14188.533
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