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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 101-125 out of 594
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VASP file
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Dipole_val
Time since creation (age)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Maximum stress
✕
Calculator
✕
ads_site
✕
Mass
✕
ads_E
✕
atom_E
✕
plane_index
✕
101
0.014
vasp
1b
17285.869
-2.072
-0.225
110
102
0.012
vasp
1b
17285.869
-1.742
-0.004
110
103
0.012
vasp
1b
17285.869
-3.248
-0.295
110
104
0.012
vasp
1b
17285.869
-3.917
-0.830
110
105
0.013
vasp
1b
17285.869
-3.043
-1.888
110
106
0.013
vasp
1b
17285.869
-3.556
-0.945
110
107
0.013
vasp
1b
17285.869
-2.909
-0.243
110
108
0.013
vasp
1b
17285.869
0.002
-0.025
110
109
0.013
vasp
0t
17285.869
-2.132
-1.117
110
110
0.013
vasp
0t
17285.869
-0.005
0.002
110
111
0.014
vasp
0t
17285.869
-2.185
-0.299
110
112
0.013
vasp
0t
17285.869
-1.673
-0.039
110
113
0.013
vasp
0t
17285.869
-3.045
-0.349
110
114
0.013
vasp
0t
17285.869
-2.830
-1.248
110
115
0.013
vasp
0t
17285.869
-0.972
-3.124
110
116
0.013
vasp
0t
17285.869
-2.543
-1.533
110
117
0.012
vasp
0t
17285.869
-3.298
-0.424
110
118
0.013
vasp
0t
17285.869
-0.007
-0.013
110
119
0.014
vasp
0t
17285.869
-1.897
-0.225
110
120
0.013
vasp
0t
17285.869
-1.261
-0.004
110
121
0.014
vasp
0t
17285.869
-2.655
-0.295
110
122
0.014
vasp
0t
17285.869
-2.818
-0.830
110
123
0.013
vasp
0t
17285.869
-1.704
-1.888
110
124
0.013
vasp
0t
17285.869
-2.475
-0.945
110
125
0.012
vasp
0t
17285.869
-2.669
-0.243
110
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