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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 101-31 out of 31
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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)
Total energy (energy)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
Magnetic moment
✕
distance
✕
Number of atoms
✕
101
Au
72
Na
0.009
3649.858
-0.000
2.409
73
102
Au
72
Mg
0.008
3649.858
0.000
1.938
73
103
AlAu
72
0.007
3649.858
-0.000
1.701
73
104
Au
72
Si
0.006
3649.858
-0.000
1.560
73
105
Au
72
P
0.009
3649.858
-0.003
1.549
73
106
Au
72
S
0.007
3649.858
-0.000
1.636
73
107
Au
72
Cl
0.009
3649.858
-0.000
1.936
73
108
Au
72
Ar
0.007
3649.858
-0.000
3.439
73
109
Au
72
H
0.006
3649.858
0.000
1.599
73
110
Au
72
He
0.008
3649.858
0.000
3.610
73
111
Au
72
Li
0.008
3649.858
-0.000
2.237
73
112
Au
72
Be
0.006
3649.858
-0.004
2.078
73
113
Au
72
B
0.005
3649.858
0.000
1.927
73
114
Au
72
C
0.006
3649.858
0.001
1.835
73
115
Au
72
N
0.008
3649.858
0.000
1.836
73
116
Au
72
O
0.008
3649.858
-0.000
1.889
73
117
Au
72
F
0.007
3649.858
0.000
2.038
73
118
Au
72
Ne
0.009
3649.858
-0.000
3.629
73
119
Au
72
Na
0.009
3649.858
-0.000
2.544
73
120
Au
72
Mg
0.009
3649.858
0.000
2.384
73
121
AlAu
72
0.010
3649.858
0.000
2.395
73
122
Au
72
Si
0.006
3649.858
-0.000
2.136
73
123
Au
72
P
0.034
3649.858
0.000
2.139
73
124
Au
72
S
0.010
3649.858
-0.000
2.212
73
125
Au
72
Cl
0.006
3649.858
-0.000
2.331
73
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