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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 126-150 out of 594
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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
✕
126
Au
72
Ar
-0.003
127
Au
45
H
-2.108
128
Au
45
He
-0.048
129
Au
45
Li
-2.653
130
Au
45
Be
-2.999
131
Au
45
B
-4.746
132
Au
45
C
-4.592
133
Au
45
N
-2.382
134
Au
45
O
-3.325
135
Au
45
F
-3.141
136
Au
45
Ne
-0.050
137
Au
45
Na
-2.236
138
Au
45
Mg
-1.890
139
AlAu
45
-3.321
140
Au
45
Si
-4.153
141
Au
45
P
-3.392
142
Au
45
S
-3.566
143
Au
45
Cl
-2.495
144
Au
45
Ar
-0.043
145
Au
45
H
-2.134
146
Au
45
He
-0.048
147
Au
45
Li
-2.656
148
Au
45
Be
-3.017
149
Au
45
B
-4.788
150
Au
45
C
-4.694
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