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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 51-75 out of 594
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ads_site
Time since creation (age)
ASE-calculator name (calculator)
distance
Total energy (energy)
Chemical formula (formula)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Magnetic moment
✕
atom_E
✕
plane_index
✕
Dipole_val
✕
Charge
✕
PBC
✕
Maximum force
✕
ads_E
✕
Volume
✕
51
-0.002
-1.888
100
0.133
0.000
TTT
0.004
-1.663
2654.442
52
-0.000
-0.945
100
1.591
0.000
TTT
0.009
-2.279
2654.442
53
-0.000
-0.243
100
2.287
0.000
TTT
0.008
-2.402
2654.442
54
0.000
-0.025
100
-0.102
0.000
TTT
0.005
-0.003
2654.442
55
0.000
-1.117
110
-0.181
0.000
TTT
0.010
-1.683
3649.858
56
0.000
0.002
110
-0.016
0.000
TTT
0.008
-0.005
3649.858
57
-0.000
-0.299
110
-1.996
0.000
TTT
0.010
-2.954
3649.858
58
0.000
-0.039
110
-0.158
0.000
TTT
0.007
-3.785
3649.858
59
0.000
-0.349
110
0.170
0.000
TTT
0.009
-5.089
3649.858
60
-0.000
-1.248
110
0.284
0.000
TTT
0.009
-4.383
3649.858
61
0.000
-3.124
110
0.438
0.000
TTT
0.007
-2.009
3649.858
62
-0.000
-1.533
110
0.578
0.000
TTT
0.008
-2.954
3649.858
63
-0.000
-0.424
110
1.101
0.000
TTT
0.010
-3.008
3649.858
64
0.000
-0.013
110
-0.007
0.000
TTT
0.008
-0.008
3649.858
65
0.000
-0.225
110
-3.683
0.000
TTT
0.006
-2.503
3649.858
66
-0.000
-0.004
110
-1.984
0.000
TTT
0.005
-2.706
3649.858
67
-0.000
-0.295
110
-0.572
0.000
TTT
0.005
-4.343
3649.858
68
0.000
-0.830
110
-0.022
0.000
TTT
0.007
-4.977
3649.858
69
-0.000
-1.888
110
0.189
0.000
TTT
0.009
-3.831
3649.858
70
0.000
-0.945
110
0.303
0.000
TTT
0.005
-3.509
3649.858
71
0.000
-0.243
110
1.191
0.000
TTT
0.010
-2.405
3649.858
72
0.000
-0.025
110
-0.072
0.000
TTT
0.007
-0.002
3649.858
73
0.000
-1.117
110
-0.028
0.000
TTT
0.009
-1.957
3649.858
74
-0.000
0.002
110
-0.021
0.000
TTT
0.010
-0.005
3649.858
75
0.000
-0.299
110
-2.222
0.000
TTT
0.010
-2.846
3649.858
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