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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_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Maximum force (fmax)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Mass
✕
Calculator
✕
Magnetic moment
✕
distance
✕
ads_E
✕
Volume
✕
101
Au
72
Na
-220.823
14204.583
vasp
-0.000
2.409
-2.072
3649.858
102
Au
72
Mg
-220.273
14205.898
vasp
0.000
1.938
-1.742
3649.858
103
AlAu
72
-222.069
14208.575
vasp
-0.000
1.701
-3.248
3649.858
104
Au
72
Si
-223.274
14209.678
vasp
-0.000
1.560
-3.917
3649.858
105
Au
72
P
-223.458
14212.567
vasp
-0.003
1.549
-3.043
3649.858
106
Au
72
S
-223.028
14213.653
vasp
-0.000
1.636
-3.556
3649.858
107
Au
72
Cl
-221.679
14217.043
vasp
-0.000
1.936
-2.909
3649.858
108
Au
72
Ar
-218.551
14221.541
vasp
-0.000
3.439
0.002
3649.858
109
Au
72
H
-221.776
14182.601
vasp
0.000
1.599
-2.132
3649.858
110
Au
72
He
-218.530
14185.596
vasp
0.000
3.610
-0.005
3649.858
111
Au
72
Li
-221.011
14188.533
vasp
-0.000
2.237
-2.185
3649.858
112
Au
72
Be
-220.240
14190.605
vasp
-0.004
2.078
-1.673
3649.858
113
Au
72
B
-221.920
14192.403
vasp
0.000
1.927
-3.045
3649.858
114
Au
72
C
-222.605
14193.604
vasp
0.001
1.835
-2.830
3649.858
115
Au
72
N
-222.623
14195.600
vasp
0.000
1.836
-0.972
3649.858
116
Au
72
O
-222.603
14197.592
vasp
-0.000
1.889
-2.543
3649.858
117
Au
72
F
-222.249
14200.591
vasp
0.000
2.038
-3.298
3649.858
118
Au
72
Ne
-218.546
14201.773
vasp
-0.000
3.629
-0.007
3649.858
119
Au
72
Na
-220.649
14204.583
vasp
-0.000
2.544
-1.897
3649.858
120
Au
72
Mg
-219.792
14205.898
vasp
0.000
2.384
-1.261
3649.858
121
AlAu
72
-221.476
14208.575
vasp
0.000
2.395
-2.655
3649.858
122
Au
72
Si
-222.175
14209.678
vasp
-0.000
2.136
-2.818
3649.858
123
Au
72
P
-222.119
14212.567
vasp
0.000
2.139
-1.704
3649.858
124
Au
72
S
-221.946
14213.653
vasp
-0.000
2.212
-2.475
3649.858
125
Au
72
Cl
-221.439
14217.043
vasp
-0.000
2.331
-2.669
3649.858
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