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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 76-100 out of 594
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last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Total energy (energy)
Maximum force (fmax)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Charge
✕
Mass
✕
distance
✕
PBC
✕
Magnetic moment
✕
Volume
✕
76
Au
72
Be
vasp
0.000
14190.605
0.376
TTT
0.000
3649.858
77
Au
72
B
vasp
0.000
14192.403
0.004
TTT
0.000
3649.858
78
Au
72
C
vasp
0.000
14193.604
-0.057
TTT
0.000
3649.858
79
Au
72
N
vasp
0.000
14195.600
1.019
TTT
0.000
3649.858
80
Au
72
O
vasp
0.000
14197.592
1.128
TTT
-0.000
3649.858
81
Au
72
F
vasp
0.000
14200.591
1.287
TTT
0.000
3649.858
82
Au
72
Ne
vasp
0.000
14201.773
3.219
TTT
0.000
3649.858
83
Au
72
Na
vasp
0.000
14204.583
1.783
TTT
-0.000
3649.858
84
Au
72
Mg
vasp
0.000
14205.898
1.048
TTT
-0.000
3649.858
85
AlAu
72
vasp
0.000
14208.575
0.555
TTT
0.000
3649.858
86
Au
72
Si
vasp
0.000
14209.678
0.496
TTT
-0.000
3649.858
87
Au
72
P
vasp
0.000
14212.567
0.638
TTT
-0.000
3649.858
88
Au
72
S
vasp
0.000
14213.653
1.456
TTT
-0.000
3649.858
89
Au
72
Cl
vasp
0.000
14217.043
1.702
TTT
-0.000
3649.858
90
Au
72
Ar
vasp
0.000
14221.541
3.199
TTT
-0.000
3649.858
91
Au
72
H
vasp
0.000
14182.601
1.011
TTT
0.000
3649.858
92
Au
72
He
vasp
0.000
14185.596
3.531
TTT
0.000
3649.858
93
Au
72
Li
vasp
0.000
14188.533
2.014
TTT
-0.000
3649.858
94
Au
72
Be
vasp
0.000
14190.605
0.794
TTT
-0.000
3649.858
95
Au
72
B
vasp
0.000
14192.403
-1.286
TTT
-0.000
3649.858
96
Au
72
C
vasp
0.000
14193.604
0.883
TTT
-0.000
3649.858
97
Au
72
N
vasp
0.000
14195.600
1.085
TTT
0.000
3649.858
98
Au
72
O
vasp
0.000
14197.592
1.199
TTT
-0.000
3649.858
99
Au
72
F
vasp
0.000
14200.591
1.545
TTT
-0.000
3649.858
100
Au
72
Ne
vasp
0.000
14201.773
3.558
TTT
-0.000
3649.858
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