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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 51-8 out of 8
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VASP file
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Dipole_val
ads_E
ads_site
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
Username
✕
Calculator
✕
Mass
✕
Number of atoms
✕
Age
✕
str_E
✕
Volume
✕
51
Au
54
P
2.068
hecc
vasp
10667.168
55
13M
-168.614
2654.442
52
Au
54
S
2.223
hecc
vasp
10668.255
55
13M
-168.287
2654.442
53
Au
54
Cl
2.348
hecc
vasp
10671.645
55
13M
-167.708
2654.442
54
Au
54
Ar
3.732
hecc
vasp
10676.143
55
13M
-165.092
2654.442
55
Au
72
H
0.550
hecc
vasp
14182.601
73
13M
-221.327
3649.858
56
Au
72
He
3.257
hecc
vasp
14185.596
73
13M
-218.530
3649.858
57
Au
72
Li
1.239
hecc
vasp
14188.533
73
13M
-221.779
3649.858
58
Au
72
Be
0.506
hecc
vasp
14190.605
73
13M
-222.351
3649.858
59
Au
72
B
0.212
hecc
vasp
14192.403
73
13M
-223.965
3649.858
60
Au
72
C
0.153
hecc
vasp
14193.604
73
13M
-224.158
3649.858
61
Au
72
N
0.283
hecc
vasp
14195.600
73
13M
-223.660
3649.858
62
Au
72
O
0.490
hecc
vasp
14197.592
73
13M
-223.013
3649.858
63
Au
72
F
1.058
hecc
vasp
14200.591
73
13M
-221.958
3649.858
64
Au
72
Ne
3.091
hecc
vasp
14201.773
73
13M
-218.548
3649.858
65
Au
72
Na
1.723
hecc
vasp
14204.583
73
13M
-221.255
3649.858
66
Au
72
Mg
1.112
hecc
vasp
14205.898
73
13M
-221.237
3649.858
67
AlAu
72
0.784
hecc
vasp
14208.575
73
13M
-223.165
3649.858
68
Au
72
Si
0.676
hecc
vasp
14209.678
73
13M
-224.334
3649.858
69
Au
72
P
0.689
hecc
vasp
14212.567
73
13M
-224.246
3649.858
70
Au
72
S
0.863
hecc
vasp
14213.653
73
13M
-222.981
3649.858
71
Au
72
Cl
1.609
hecc
vasp
14217.043
73
13M
-221.174
3649.858
72
Au
72
Ar
3.253
hecc
vasp
14221.541
73
13M
-218.555
3649.858
73
Au
72
H
0.625
hecc
vasp
14182.601
73
13M
-221.601
3649.858
74
Au
72
He
3.259
hecc
vasp
14185.596
73
13M
-218.530
3649.858
75
Au
72
Li
1.284
hecc
vasp
14188.533
73
13M
-221.672
3649.858
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