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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 151-175 out of 594
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Volume
✕
Age
✕
Maximum stress
✕
PBC
✕
Mass
✕
151
Au
45
N
-3.124
2322.637
15M
0.012
TTT
8877.503
152
Au
45
O
-1.533
2322.637
15M
0.011
TTT
8879.495
153
Au
45
F
-0.424
2322.637
15M
0.012
TTT
8882.494
154
Au
45
Ne
-0.013
2322.637
15M
0.015
TTT
8883.675
155
Au
45
Na
-0.225
2322.637
15M
0.015
TTT
8886.485
156
Au
45
Mg
-0.004
2322.637
15M
0.014
TTT
8887.801
157
AlAu
45
-0.295
2322.637
15M
0.013
TTT
8890.477
158
Au
45
Si
-0.830
2322.637
15M
0.013
TTT
8891.581
159
Au
45
P
-1.888
2322.637
15M
0.012
TTT
8894.469
160
Au
45
S
-0.945
2322.637
15M
0.011
TTT
8895.556
161
Au
45
Cl
-0.243
2322.637
15M
0.012
TTT
8898.946
162
Au
45
Ar
-0.025
2322.637
15M
0.015
TTT
8903.444
163
Au
45
H
-1.120
2322.637
15M
0.014
TTT
8864.504
164
Au
45
He
0.002
2322.637
15M
0.015
TTT
8867.498
165
Au
45
Li
-0.299
2322.637
15M
0.015
TTT
8870.436
166
Au
45
Be
-0.039
2322.637
15M
0.014
TTT
8872.508
167
Au
45
B
-0.349
2322.637
15M
0.011
TTT
8874.306
168
Au
45
C
-1.250
2322.637
15M
0.012
TTT
8875.507
169
Au
45
N
-3.120
2322.637
15M
0.012
TTT
8877.503
170
Au
45
O
-1.530
2322.637
15M
0.011
TTT
8879.495
171
Au
45
F
-0.424
2322.637
15M
0.012
TTT
8882.494
172
Au
45
Ne
-0.013
2322.637
15M
0.015
TTT
8883.675
173
Au
45
Na
-0.225
2322.637
15M
0.015
TTT
8886.485
174
Au
45
Mg
-0.004
2322.637
15M
0.014
TTT
8887.801
175
AlAu
45
-0.295
2322.637
15M
0.013
TTT
8890.477
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