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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 101-125 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
Mass
✕
Maximum force
✕
plane_index
✕
Calculator
✕
distance
✕
101
Au
72
Na
-218.527
14204.583
0.009
110
vasp
2.409
102
Au
72
Mg
-218.527
14205.898
0.008
110
vasp
1.938
103
AlAu
72
-218.527
14208.575
0.007
110
vasp
1.701
104
Au
72
Si
-218.527
14209.678
0.006
110
vasp
1.560
105
Au
72
P
-218.527
14212.567
0.009
110
vasp
1.549
106
Au
72
S
-218.527
14213.653
0.007
110
vasp
1.636
107
Au
72
Cl
-218.527
14217.043
0.009
110
vasp
1.936
108
Au
72
Ar
-218.527
14221.541
0.007
110
vasp
3.439
109
Au
72
H
-218.527
14182.601
0.006
110
vasp
1.599
110
Au
72
He
-218.527
14185.596
0.008
110
vasp
3.610
111
Au
72
Li
-218.527
14188.533
0.008
110
vasp
2.237
112
Au
72
Be
-218.527
14190.605
0.006
110
vasp
2.078
113
Au
72
B
-218.527
14192.403
0.005
110
vasp
1.927
114
Au
72
C
-218.527
14193.604
0.006
110
vasp
1.835
115
Au
72
N
-218.527
14195.600
0.008
110
vasp
1.836
116
Au
72
O
-218.527
14197.592
0.008
110
vasp
1.889
117
Au
72
F
-218.527
14200.591
0.007
110
vasp
2.038
118
Au
72
Ne
-218.527
14201.773
0.009
110
vasp
3.629
119
Au
72
Na
-218.527
14204.583
0.009
110
vasp
2.544
120
Au
72
Mg
-218.527
14205.898
0.009
110
vasp
2.384
121
AlAu
72
-218.527
14208.575
0.010
110
vasp
2.395
122
Au
72
Si
-218.527
14209.678
0.006
110
vasp
2.136
123
Au
72
P
-218.527
14212.567
0.034
110
vasp
2.139
124
Au
72
S
-218.527
14213.653
0.010
110
vasp
2.212
125
Au
72
Cl
-218.527
14217.043
0.006
110
vasp
2.331
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