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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 101-8 out of 8
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Dipole_val
ads_site
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
101
Au
72
Na
-2.072
102
Au
72
Mg
-1.742
103
AlAu
72
-3.248
104
Au
72
Si
-3.917
105
Au
72
P
-3.043
106
Au
72
S
-3.556
107
Au
72
Cl
-2.909
108
Au
72
Ar
0.002
109
Au
72
H
-2.132
110
Au
72
He
-0.005
111
Au
72
Li
-2.185
112
Au
72
Be
-1.673
113
Au
72
B
-3.045
114
Au
72
C
-2.830
115
Au
72
N
-0.972
116
Au
72
O
-2.543
117
Au
72
F
-3.298
118
Au
72
Ne
-0.007
119
Au
72
Na
-1.897
120
Au
72
Mg
-1.261
121
AlAu
72
-2.655
122
Au
72
Si
-2.818
123
Au
72
P
-1.704
124
Au
72
S
-2.475
125
Au
72
Cl
-2.669
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