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