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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 1-25 out of 594
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
distance
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Age
✕
Number of atoms
✕
Mass
✕
Energy
✕
PBC
✕
Charge
✕
Volume
✕
Au
54
H
13M
55
10637.203
-168.070
TTT
0.000
2654.442
Au
54
He
13M
55
10640.197
-165.069
TTT
0.000
2654.442
Au
54
Li
13M
55
10643.135
-168.230
TTT
0.000
2654.442
Au
54
Be
13M
55
10645.207
-169.147
TTT
0.000
2654.442
Au
54
B
13M
55
10647.005
-171.055
TTT
0.000
2654.442
Au
54
C
13M
55
10648.206
-171.207
TTT
0.000
2654.442
Au
54
N
13M
55
10650.202
-170.577
TTT
0.000
2654.442
Au
54
O
13M
55
10652.194
-169.926
TTT
0.000
2654.442
Au
54
F
13M
55
10655.193
-168.695
TTT
0.000
2654.442
Au
54
Ne
13M
55
10656.374
-165.085
TTT
0.000
2654.442
Au
54
Na
13M
55
10659.184
-167.652
TTT
0.000
2654.442
Au
54
Mg
13M
55
10660.500
-167.509
TTT
0.000
2654.442
AlAu
54
13M
55
10663.176
-169.611
TTT
0.000
2654.442
Au
54
Si
13M
55
10664.280
-170.944
TTT
0.000
2654.442
Au
54
P
13M
55
10667.168
-171.031
TTT
0.000
2654.442
Au
54
S
13M
55
10668.255
-169.906
TTT
0.000
2654.442
Au
54
Cl
13M
55
10671.645
-167.868
TTT
0.000
2654.442
Au
54
Ar
13M
55
10676.143
-165.095
TTT
0.000
2654.442
Au
54
H
13M
55
10637.203
-168.428
TTT
0.000
2654.442
Au
54
He
13M
55
10640.197
-165.069
TTT
0.000
2654.442
Au
54
Li
13M
55
10643.135
-167.904
TTT
0.000
2654.442
Au
54
Be
13M
55
10645.207
-167.816
TTT
0.000
2654.442
Au
54
B
13M
55
10647.005
-169.754
TTT
0.000
2654.442
Au
54
C
13M
55
10648.206
-170.497
TTT
0.000
2654.442
Au
54
N
13M
55
10650.202
-170.360
TTT
0.000
2654.442
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