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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)
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
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200
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ID
✕
Volume
✕
Maximum force
✕
Username
✕
Energy
✕
Calculator
✕
Charge
✕
51
4754.604
0.799
mse-gucc
-599.277
vasp
0.000
52
4371.561
1.598
mse-gucc
-593.875
vasp
0.000
53
8000.000
0.009
mse-gucc
-594.901
vasp
0.000
54
8000.000
0.010
mse-gucc
-596.226
vasp
0.000
55
8000.000
0.009
mse-gucc
-594.245
vasp
0.000
56
7542.702
0.201
mse-gucc
-598.133
vasp
0.000
57
5131.390
1.119
mse-gucc
-597.545
vasp
0.000
58
8000.000
0.009
mse-gucc
-597.446
vasp
0.000
59
7771.967
0.072
mse-gucc
-587.564
vasp
0.000
60
6701.678
0.637
mse-gucc
-587.725
vasp
0.000
61
7634.580
0.138
mse-gucc
-586.594
vasp
0.000
62
7667.294
0.063
mse-gucc
-586.037
vasp
0.000
63
7682.687
0.069
mse-gucc
-590.220
vasp
0.000
64
7721.960
0.076
mse-gucc
-590.856
vasp
0.000
65
7679.189
0.072
mse-gucc
-584.527
vasp
0.000
66
7821.192
0.042
mse-gucc
-584.982
vasp
0.000
67
7625.606
0.047
mse-gucc
-586.998
vasp
0.000
68
7729.419
0.026
mse-gucc
-587.045
vasp
0.000
69
7492.515
0.182
mse-gucc
-587.321
vasp
0.000
70
7771.328
0.075
mse-gucc
-587.558
vasp
0.000
71
7584.493
0.110
mse-gucc
-585.752
vasp
0.000
72
6626.567
0.709
mse-gucc
-585.420
vasp
0.000
73
7562.596
0.143
mse-gucc
-596.070
vasp
0.000
74
6506.858
0.441
mse-gucc
-596.265
vasp
0.000
75
8000.000
0.009
mse-gucc
-595.494
vasp
0.000
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