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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)
ASE-calculator name (calculator)
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)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
plane_index
✕
Volume
✕
Charge
✕
atom_E
✕
101
Au
72
Na
-220.823
110
3649.858
0.000
-0.225
102
Au
72
Mg
-220.273
110
3649.858
0.000
-0.004
103
AlAu
72
-222.069
110
3649.858
0.000
-0.295
104
Au
72
Si
-223.274
110
3649.858
0.000
-0.830
105
Au
72
P
-223.458
110
3649.858
0.000
-1.888
106
Au
72
S
-223.028
110
3649.858
0.000
-0.945
107
Au
72
Cl
-221.679
110
3649.858
0.000
-0.243
108
Au
72
Ar
-218.551
110
3649.858
0.000
-0.025
109
Au
72
H
-221.776
110
3649.858
0.000
-1.117
110
Au
72
He
-218.530
110
3649.858
0.000
0.002
111
Au
72
Li
-221.011
110
3649.858
0.000
-0.299
112
Au
72
Be
-220.240
110
3649.858
0.000
-0.039
113
Au
72
B
-221.920
110
3649.858
0.000
-0.349
114
Au
72
C
-222.605
110
3649.858
0.000
-1.248
115
Au
72
N
-222.623
110
3649.858
0.000
-3.124
116
Au
72
O
-222.603
110
3649.858
0.000
-1.533
117
Au
72
F
-222.249
110
3649.858
0.000
-0.424
118
Au
72
Ne
-218.546
110
3649.858
0.000
-0.013
119
Au
72
Na
-220.649
110
3649.858
0.000
-0.225
120
Au
72
Mg
-219.792
110
3649.858
0.000
-0.004
121
AlAu
72
-221.476
110
3649.858
0.000
-0.295
122
Au
72
Si
-222.175
110
3649.858
0.000
-0.830
123
Au
72
P
-222.119
110
3649.858
0.000
-1.888
124
Au
72
S
-221.946
110
3649.858
0.000
-0.945
125
Au
72
Cl
-221.439
110
3649.858
0.000
-0.243
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