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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 126-8 out of 8
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Dipole_val
ads_E
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
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
Maximum force
✕
slab_E
✕
Volume
✕
126
Au
72
Ar
-218.555
0.010
-218.527
3649.858
127
Au
45
H
-141.912
0.009
-138.685
2322.637
128
Au
45
He
-138.731
0.009
-138.685
2322.637
129
Au
45
Li
-141.636
0.007
-138.685
2322.637
130
Au
45
Be
-141.723
0.007
-138.685
2322.637
131
Au
45
B
-143.780
0.009
-138.685
2322.637
132
Au
45
C
-144.527
0.009
-138.685
2322.637
133
Au
45
N
-144.187
0.006
-138.685
2322.637
134
Au
45
O
-143.540
0.010
-138.685
2322.637
135
Au
45
F
-142.249
0.010
-138.685
2322.637
136
Au
45
Ne
-138.747
0.009
-138.685
2322.637
137
Au
45
Na
-141.146
0.009
-138.685
2322.637
138
Au
45
Mg
-140.579
0.004
-138.685
2322.637
139
AlAu
45
-142.301
0.010
-138.685
2322.637
140
Au
45
Si
-143.667
0.007
-138.685
2322.637
141
Au
45
P
-143.967
0.011
-138.685
2322.637
142
Au
45
S
-143.196
0.008
-138.685
2322.637
143
Au
45
Cl
-141.422
0.006
-138.685
2322.637
144
Au
45
Ar
-138.753
0.009
-138.685
2322.637
145
Au
45
H
-141.936
0.005
-138.685
2322.637
146
Au
45
He
-138.730
0.010
-138.685
2322.637
147
Au
45
Li
-141.640
0.008
-138.685
2322.637
148
Au
45
Be
-141.741
0.007
-138.685
2322.637
149
Au
45
B
-143.821
0.005
-138.685
2322.637
150
Au
45
C
-144.626
0.007
-138.685
2322.637
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