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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 26-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
distance
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
PBC
✕
Maximum stress
✕
atom_E
✕
Charge
✕
str_E
✕
Energy
✕
26
Au
54
O
0.008
TTT
0.011
-1.533
0.000
-169.953
-169.953
27
Au
54
F
0.007
TTT
0.011
-0.424
0.000
-168.878
-168.878
28
Au
54
Ne
0.009
TTT
0.011
-0.013
0.000
-165.084
-165.084
29
Au
54
Na
0.007
TTT
0.011
-0.225
0.000
-167.438
-167.438
30
Au
54
Mg
0.010
TTT
0.012
-0.004
0.000
-166.817
-166.817
31
AlAu
54
0.010
TTT
0.012
-0.295
0.000
-168.662
-168.662
32
Au
54
Si
0.004
TTT
0.012
-0.830
0.000
-169.936
-169.936
33
Au
54
P
0.009
TTT
0.011
-1.888
0.000
-170.059
-170.059
34
Au
54
S
0.005
TTT
0.011
-0.945
0.000
-169.436
-169.436
35
Au
54
Cl
0.005
TTT
0.011
-0.243
0.000
-168.055
-168.055
36
Au
54
Ar
0.008
TTT
0.011
-0.025
0.000
-165.093
-165.093
37
Au
54
H
0.009
TTT
0.011
-1.117
0.000
-168.134
-168.134
38
Au
54
He
0.008
TTT
0.011
0.002
0.000
-165.067
-165.067
39
Au
54
Li
0.005
TTT
0.011
-0.299
0.000
-167.627
-167.627
40
Au
54
Be
0.007
TTT
0.011
-0.039
0.000
-166.735
-166.735
41
Au
54
B
0.007
TTT
0.011
-0.349
0.000
-168.412
-168.412
42
Au
54
C
0.010
TTT
0.011
-1.248
0.000
-169.007
-169.007
43
Au
54
N
0.005
TTT
0.011
-3.124
0.000
-168.955
-168.955
44
Au
54
O
0.009
TTT
0.010
-1.533
0.000
-168.874
-168.874
45
Au
54
F
0.008
TTT
0.010
-0.424
0.000
-168.510
-168.510
46
Au
54
Ne
0.007
TTT
0.011
-0.013
0.000
-165.081
-165.081
47
Au
54
Na
0.008
TTT
0.011
-0.225
0.000
-167.240
-167.240
48
Au
54
Mg
0.010
TTT
0.011
-0.004
0.000
-166.341
-166.341
49
AlAu
54
0.008
TTT
0.011
-0.295
0.000
-168.104
-168.104
50
Au
54
Si
0.007
TTT
0.011
-0.830
0.000
-168.778
-168.778
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