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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 101-125 out of 594
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ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_site
✕
Volume
✕
Dipole_val
✕
101
Au
72
Na
1b
3649.858
-6.067
102
Au
72
Mg
1b
3649.858
-3.492
103
AlAu
72
1b
3649.858
-1.522
104
Au
72
Si
1b
3649.858
-0.561
105
Au
72
P
1b
3649.858
0.405
106
Au
72
S
1b
3649.858
1.306
107
Au
72
Cl
1b
3649.858
1.286
108
Au
72
Ar
1b
3649.858
-0.163
109
Au
72
H
0t
3649.858
0.312
110
Au
72
He
0t
3649.858
-0.024
111
Au
72
Li
0t
3649.858
-5.675
112
Au
72
Be
0t
3649.858
-1.886
113
Au
72
B
0t
3649.858
0.023
114
Au
72
C
0t
3649.858
0.775
115
Au
72
N
0t
3649.858
1.821
116
Au
72
O
0t
3649.858
2.735
117
Au
72
F
0t
3649.858
2.894
118
Au
72
Ne
0t
3649.858
-0.020
119
Au
72
Na
0t
3649.858
-6.877
120
Au
72
Mg
0t
3649.858
-3.881
121
AlAu
72
0t
3649.858
-2.381
122
Au
72
Si
0t
3649.858
-1.395
123
Au
72
P
0t
3649.858
0.382
124
Au
72
S
0t
3649.858
2.053
125
Au
72
Cl
0t
3649.858
2.575
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