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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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ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
ads_E
✕
Dipole_val
✕
Volume
✕
Maximum force
✕
51
Au
54
P
-1.663
0.133
2654.442
0.004
52
Au
54
S
-2.279
1.591
2654.442
0.009
53
Au
54
Cl
-2.402
2.287
2654.442
0.008
54
Au
54
Ar
-0.003
-0.102
2654.442
0.005
55
Au
72
H
-1.683
-0.181
3649.858
0.010
56
Au
72
He
-0.005
-0.016
3649.858
0.008
57
Au
72
Li
-2.954
-1.996
3649.858
0.010
58
Au
72
Be
-3.785
-0.158
3649.858
0.007
59
Au
72
B
-5.089
0.170
3649.858
0.009
60
Au
72
C
-4.383
0.284
3649.858
0.009
61
Au
72
N
-2.009
0.438
3649.858
0.007
62
Au
72
O
-2.954
0.578
3649.858
0.008
63
Au
72
F
-3.008
1.101
3649.858
0.010
64
Au
72
Ne
-0.008
-0.007
3649.858
0.008
65
Au
72
Na
-2.503
-3.683
3649.858
0.006
66
Au
72
Mg
-2.706
-1.984
3649.858
0.005
67
AlAu
72
-4.343
-0.572
3649.858
0.005
68
Au
72
Si
-4.977
-0.022
3649.858
0.007
69
Au
72
P
-3.831
0.189
3649.858
0.009
70
Au
72
S
-3.509
0.303
3649.858
0.005
71
Au
72
Cl
-2.405
1.191
3649.858
0.010
72
Au
72
Ar
-0.002
-0.072
3649.858
0.007
73
Au
72
H
-1.957
-0.028
3649.858
0.009
74
Au
72
He
-0.005
-0.021
3649.858
0.010
75
Au
72
Li
-2.846
-2.222
3649.858
0.010
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