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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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ads_E
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Number of atoms (natoms)
plane_index
slab_E
str_E
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Dipole_val
✕
ads_site
✕
PBC
✕
Magnetic moment
✕
Maximum stress
✕
Volume
✕
Username
✕
Mass
✕
Age
✕
126
Au
72
Ar
0.010
-0.163
0t
TTT
-0.000
0.013
3649.858
hecc
14221.541
15M
127
Au
45
H
0.009
-0.104
2h
TTT
0.000
0.014
2322.637
hecc
8864.504
15M
128
Au
45
He
0.009
-0.016
2h
TTT
0.000
0.015
2322.637
hecc
8867.498
15M
129
Au
45
Li
0.007
-3.630
2h
TTT
-0.000
0.015
2322.637
hecc
8870.436
15M
130
Au
45
Be
0.007
-1.015
2h
TTT
0.000
0.013
2322.637
hecc
8872.508
15M
131
Au
45
B
0.009
-0.111
2h
TTT
0.000
0.011
2322.637
hecc
8874.306
15M
132
Au
45
C
0.009
-0.020
2h
TTT
0.000
0.011
2322.637
hecc
8875.507
15M
133
Au
45
N
0.006
0.338
2h
TTT
-0.001
0.012
2322.637
hecc
8877.503
15M
134
Au
45
O
0.010
0.650
2h
TTT
-0.000
0.012
2322.637
hecc
8879.495
15M
135
Au
45
F
0.010
1.205
2h
TTT
-0.000
0.013
2322.637
hecc
8882.494
15M
136
Au
45
Ne
0.009
-0.009
2h
TTT
0.000
0.015
2322.637
hecc
8883.675
15M
137
Au
45
Na
0.009
-5.167
2h
TTT
0.000
0.015
2322.637
hecc
8886.485
15M
138
Au
45
Mg
0.004
-3.300
2h
TTT
-0.000
0.013
2322.637
hecc
8887.801
15M
139
AlAu
45
0.010
-1.354
2h
TTT
0.000
0.013
2322.637
hecc
8890.477
15M
140
Au
45
Si
0.007
-0.515
2h
TTT
0.000
0.013
2322.637
hecc
8891.581
15M
141
Au
45
P
0.011
-0.046
2h
TTT
-0.000
0.012
2322.637
hecc
8894.469
15M
142
Au
45
S
0.008
0.293
2h
TTT
0.000
0.012
2322.637
hecc
8895.556
15M
143
Au
45
Cl
0.006
0.783
2h
TTT
-0.000
0.013
2322.637
hecc
8898.946
15M
144
Au
45
Ar
0.009
-0.073
2h
TTT
0.000
0.015
2322.637
hecc
8903.444
15M
145
Au
45
H
0.005
-0.109
3h
TTT
-0.000
0.014
2322.637
hecc
8864.504
15M
146
Au
45
He
0.010
-0.017
3h
TTT
0.000
0.015
2322.637
hecc
8867.498
15M
147
Au
45
Li
0.008
-3.625
3h
TTT
0.000
0.015
2322.637
hecc
8870.436
15M
148
Au
45
Be
0.007
-1.007
3h
TTT
-0.000
0.013
2322.637
hecc
8872.508
15M
149
Au
45
B
0.005
-0.087
3h
TTT
-0.000
0.011
2322.637
hecc
8874.306
15M
150
Au
45
C
0.007
0.084
3h
TTT
-0.000
0.011
2322.637
hecc
8875.507
15M
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