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MATLAB-code
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 76-8 out of 8
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VASP file
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Dipole_val
ads_E
ads_site
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Mass
✕
Calculator
✕
slab_E
✕
distance
✕
Age
✕
Magnetic moment
✕
Username
✕
76
17285.869
vasp
-218.527
0.376
15M
0.000
hecc
77
17285.869
vasp
-218.527
0.004
15M
0.000
hecc
78
17285.869
vasp
-218.527
-0.057
15M
0.000
hecc
79
17285.869
vasp
-218.527
1.019
15M
0.000
hecc
80
17285.869
vasp
-218.527
1.128
15M
-0.000
hecc
81
17285.869
vasp
-218.527
1.287
15M
0.000
hecc
82
17285.869
vasp
-218.527
3.219
15M
0.000
hecc
83
17285.869
vasp
-218.527
1.783
15M
-0.000
hecc
84
17285.869
vasp
-218.527
1.048
15M
-0.000
hecc
85
17285.869
vasp
-218.527
0.555
15M
0.000
hecc
86
17285.869
vasp
-218.527
0.496
15M
-0.000
hecc
87
17285.869
vasp
-218.527
0.638
15M
-0.000
hecc
88
17285.869
vasp
-218.527
1.456
15M
-0.000
hecc
89
17285.869
vasp
-218.527
1.702
15M
-0.000
hecc
90
17285.869
vasp
-218.527
3.199
15M
-0.000
hecc
91
17285.869
vasp
-218.527
1.011
15M
0.000
hecc
92
17285.869
vasp
-218.527
3.531
15M
0.000
hecc
93
17285.869
vasp
-218.527
2.014
15M
-0.000
hecc
94
17285.869
vasp
-218.527
0.794
15M
-0.000
hecc
95
17285.869
vasp
-218.527
-1.286
15M
-0.000
hecc
96
17285.869
vasp
-218.527
0.883
15M
-0.000
hecc
97
17285.869
vasp
-218.527
1.085
15M
0.000
hecc
98
17285.869
vasp
-218.527
1.199
15M
-0.000
hecc
99
17285.869
vasp
-218.527
1.545
15M
-0.000
hecc
100
17285.869
vasp
-218.527
3.558
15M
-0.000
hecc
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