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MATLAB-code
ASE database
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age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
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
perms_num
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 51-75 out of 414
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Time since creation (age)
Net charge in unit cell (charge)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
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ID
✕
Volume
✕
Maximum force
✕
Username
✕
Energy
✕
Calculator
✕
51
4754.604
0.799
mse-gucc
-599.277
vasp
52
4371.561
1.598
mse-gucc
-593.875
vasp
53
8000.000
0.009
mse-gucc
-594.901
vasp
54
8000.000
0.010
mse-gucc
-596.226
vasp
55
8000.000
0.009
mse-gucc
-594.245
vasp
56
7542.702
0.201
mse-gucc
-598.133
vasp
57
5131.390
1.119
mse-gucc
-597.545
vasp
58
8000.000
0.009
mse-gucc
-597.446
vasp
59
7771.967
0.072
mse-gucc
-587.564
vasp
60
6701.678
0.637
mse-gucc
-587.725
vasp
61
7634.580
0.138
mse-gucc
-586.594
vasp
62
7667.294
0.063
mse-gucc
-586.037
vasp
63
7682.687
0.069
mse-gucc
-590.220
vasp
64
7721.960
0.076
mse-gucc
-590.856
vasp
65
7679.189
0.072
mse-gucc
-584.527
vasp
66
7821.192
0.042
mse-gucc
-584.982
vasp
67
7625.606
0.047
mse-gucc
-586.998
vasp
68
7729.419
0.026
mse-gucc
-587.045
vasp
69
7492.515
0.182
mse-gucc
-587.321
vasp
70
7771.328
0.075
mse-gucc
-587.558
vasp
71
7584.493
0.110
mse-gucc
-585.752
vasp
72
6626.567
0.709
mse-gucc
-585.420
vasp
73
7562.596
0.143
mse-gucc
-596.070
vasp
74
6506.858
0.441
mse-gucc
-596.265
vasp
75
8000.000
0.009
mse-gucc
-595.494
vasp
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