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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 101-8 out of 8
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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)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
Maximum force
✕
slab_E
✕
Volume
✕
101
Au
72
Na
-220.823
0.009
-218.527
3649.858
102
Au
72
Mg
-220.273
0.008
-218.527
3649.858
103
AlAu
72
-222.069
0.007
-218.527
3649.858
104
Au
72
Si
-223.274
0.006
-218.527
3649.858
105
Au
72
P
-223.458
0.009
-218.527
3649.858
106
Au
72
S
-223.028
0.007
-218.527
3649.858
107
Au
72
Cl
-221.679
0.009
-218.527
3649.858
108
Au
72
Ar
-218.551
0.007
-218.527
3649.858
109
Au
72
H
-221.776
0.006
-218.527
3649.858
110
Au
72
He
-218.530
0.008
-218.527
3649.858
111
Au
72
Li
-221.011
0.008
-218.527
3649.858
112
Au
72
Be
-220.240
0.006
-218.527
3649.858
113
Au
72
B
-221.920
0.005
-218.527
3649.858
114
Au
72
C
-222.605
0.006
-218.527
3649.858
115
Au
72
N
-222.623
0.008
-218.527
3649.858
116
Au
72
O
-222.603
0.008
-218.527
3649.858
117
Au
72
F
-222.249
0.007
-218.527
3649.858
118
Au
72
Ne
-218.546
0.009
-218.527
3649.858
119
Au
72
Na
-220.649
0.009
-218.527
3649.858
120
Au
72
Mg
-219.792
0.009
-218.527
3649.858
121
AlAu
72
-221.476
0.010
-218.527
3649.858
122
Au
72
Si
-222.175
0.006
-218.527
3649.858
123
Au
72
P
-222.119
0.034
-218.527
3649.858
124
Au
72
S
-221.946
0.010
-218.527
3649.858
125
Au
72
Cl
-221.439
0.006
-218.527
3649.858
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