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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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ads_E
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
plane_index
✕
Charge
✕
Maximum force
✕
Mass
✕
Dipole_val
✕
slab_E
✕
Age
✕
ads_site
✕
76
110
0.000
0.009
17285.869
-0.299
-218.527
15M
3b
77
110
0.000
0.006
17285.869
0.021
-218.527
15M
3b
78
110
0.000
0.007
17285.869
0.079
-218.527
15M
3b
79
110
0.000
0.009
17285.869
0.957
-218.527
15M
3b
80
110
0.000
0.010
17285.869
1.357
-218.527
15M
3b
81
110
0.000
0.009
17285.869
1.379
-218.527
15M
3b
82
110
0.000
0.007
17285.869
-0.009
-218.527
15M
3b
83
110
0.000
0.004
17285.869
-3.991
-218.527
15M
3b
84
110
0.000
0.005
17285.869
-2.085
-218.527
15M
3b
85
110
0.000
0.006
17285.869
-0.667
-218.527
15M
3b
86
110
0.000
0.009
17285.869
-0.217
-218.527
15M
3b
87
110
0.000
0.007
17285.869
-0.015
-218.527
15M
3b
88
110
0.000
0.009
17285.869
0.997
-218.527
15M
3b
89
110
0.000
0.010
17285.869
1.110
-218.527
15M
3b
90
110
0.000
0.006
17285.869
-0.110
-218.527
15M
3b
91
110
0.000
0.008
17285.869
0.080
-218.527
15M
1b
92
110
0.000
0.009
17285.869
-0.023
-218.527
15M
1b
93
110
0.000
0.009
17285.869
-4.421
-218.527
15M
1b
94
110
0.000
0.006
17285.869
-1.284
-218.527
15M
1b
95
110
0.000
0.007
17285.869
-0.273
-218.527
15M
1b
96
110
0.000
0.009
17285.869
0.571
-218.527
15M
1b
97
110
0.000
0.010
17285.869
1.173
-218.527
15M
1b
98
110
0.000
0.010
17285.869
1.637
-218.527
15M
1b
99
110
0.000
0.009
17285.869
1.741
-218.527
15M
1b
100
110
0.000
0.007
17285.869
-0.015
-218.527
15M
1b
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