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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 76-8 out of 8
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Database file
JSON file
VASP file
last_column file
Convex Diagram
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Dipole_val
ads_E
ads_site
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
plane_index
slab_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Age
✕
Mass
✕
Maximum stress
✕
PBC
✕
str_E
✕
distance
✕
Calculator
✕
Number of atoms
✕
Au
72
Be
15M
14190.605
0.013
TTT
-222.247
0.376
vasp
73
Au
72
B
15M
14192.403
0.012
TTT
-224.037
0.004
vasp
73
Au
72
C
15M
14193.604
0.011
TTT
-224.356
-0.057
vasp
73
Au
72
N
15M
14195.600
0.012
TTT
-223.581
1.019
vasp
73
Au
72
O
15M
14197.592
0.012
TTT
-223.229
1.128
vasp
73
Au
72
F
15M
14200.591
0.012
TTT
-222.245
1.287
vasp
73
Au
72
Ne
15M
14201.773
0.013
TTT
-218.548
3.219
vasp
73
Au
72
Na
15M
14204.583
0.014
TTT
-221.145
1.783
vasp
73
Au
72
Mg
15M
14205.898
0.013
TTT
-220.986
1.048
vasp
73
AlAu
72
15M
14208.575
0.013
TTT
-222.861
0.555
vasp
73
Au
72
Si
15M
14209.678
0.013
TTT
-223.955
0.496
vasp
73
Au
72
P
15M
14212.567
0.012
TTT
-223.843
0.638
vasp
73
Au
72
S
15M
14213.653
0.012
TTT
-222.907
1.456
vasp
73
Au
72
Cl
15M
14217.043
0.012
TTT
-221.497
1.702
vasp
73
Au
72
Ar
15M
14221.541
0.013
TTT
-218.552
3.199
vasp
73
Au
72
H
15M
14182.601
0.013
TTT
-221.957
1.011
vasp
73
Au
72
He
15M
14185.596
0.013
TTT
-218.530
3.531
vasp
73
Au
72
Li
15M
14188.533
0.014
TTT
-221.258
2.014
vasp
73
Au
72
Be
15M
14190.605
0.012
TTT
-221.998
0.794
vasp
73
Au
72
B
15M
14192.403
0.012
TTT
-224.163
-1.286
vasp
73
Au
72
C
15M
14193.604
0.012
TTT
-224.114
0.883
vasp
73
Au
72
N
15M
14195.600
0.013
TTT
-223.914
1.085
vasp
73
Au
72
O
15M
14197.592
0.013
TTT
-223.523
1.199
vasp
73
Au
72
F
15M
14200.591
0.013
TTT
-222.402
1.545
vasp
73
Au
72
Ne
15M
14201.773
0.013
TTT
-218.547
3.558
vasp
73
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