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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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VASP file
last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Charge
✕
str_E
✕
Maximum stress
✕
Volume
✕
101
Au
72
Na
vasp
0.000
-220.823
0.014
3649.858
102
Au
72
Mg
vasp
0.000
-220.273
0.012
3649.858
103
AlAu
72
vasp
0.000
-222.069
0.012
3649.858
104
Au
72
Si
vasp
0.000
-223.274
0.012
3649.858
105
Au
72
P
vasp
0.000
-223.458
0.013
3649.858
106
Au
72
S
vasp
0.000
-223.028
0.013
3649.858
107
Au
72
Cl
vasp
0.000
-221.679
0.013
3649.858
108
Au
72
Ar
vasp
0.000
-218.551
0.013
3649.858
109
Au
72
H
vasp
0.000
-221.776
0.013
3649.858
110
Au
72
He
vasp
0.000
-218.530
0.013
3649.858
111
Au
72
Li
vasp
0.000
-221.011
0.014
3649.858
112
Au
72
Be
vasp
0.000
-220.240
0.013
3649.858
113
Au
72
B
vasp
0.000
-221.920
0.013
3649.858
114
Au
72
C
vasp
0.000
-222.605
0.013
3649.858
115
Au
72
N
vasp
0.000
-222.623
0.013
3649.858
116
Au
72
O
vasp
0.000
-222.603
0.013
3649.858
117
Au
72
F
vasp
0.000
-222.249
0.012
3649.858
118
Au
72
Ne
vasp
0.000
-218.546
0.013
3649.858
119
Au
72
Na
vasp
0.000
-220.649
0.014
3649.858
120
Au
72
Mg
vasp
0.000
-219.792
0.013
3649.858
121
AlAu
72
vasp
0.000
-221.476
0.014
3649.858
122
Au
72
Si
vasp
0.000
-222.175
0.014
3649.858
123
Au
72
P
vasp
0.000
-222.119
0.013
3649.858
124
Au
72
S
vasp
0.000
-221.946
0.013
3649.858
125
Au
72
Cl
vasp
0.000
-221.439
0.012
3649.858
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