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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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ASE-calculator name (calculator)
Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
perms_num
✕
Maximum force
✕
Username
✕
Mass
✕
PBC
✕
Volume
✕
Charge
✕
Age
✕
2
0.799
mse-gucc
17285.869
TTT
4754.604
0.000
6y
1
1.598
mse-gucc
17285.869
TTT
4371.561
0.000
6y
2
0.009
mse-gucc
17285.869
TTT
8000.000
0.000
6y
2
0.010
mse-gucc
17285.869
TTT
8000.000
0.000
6y
2
0.009
mse-gucc
17285.869
TTT
8000.000
0.000
6y
2
0.201
mse-gucc
17285.869
TTT
7542.702
0.000
6y
1
1.119
mse-gucc
17285.869
TTT
5131.390
0.000
6y
2
0.009
mse-gucc
17285.869
TTT
8000.000
0.000
6y
1
0.072
mse-gucc
17285.869
TTT
7771.967
0.000
6y
2
0.637
mse-gucc
17285.869
TTT
6701.678
0.000
6y
1
0.138
mse-gucc
17285.869
TTT
7634.580
0.000
6y
2
0.063
mse-gucc
17285.869
TTT
7667.294
0.000
6y
1
0.069
mse-gucc
17285.869
TTT
7682.687
0.000
6y
2
0.076
mse-gucc
17285.869
TTT
7721.960
0.000
6y
2
0.072
mse-gucc
17285.869
TTT
7679.189
0.000
6y
1
0.042
mse-gucc
17285.869
TTT
7821.192
0.000
6y
1
0.047
mse-gucc
17285.869
TTT
7625.606
0.000
6y
2
0.026
mse-gucc
17285.869
TTT
7729.419
0.000
6y
1
0.182
mse-gucc
17285.869
TTT
7492.515
0.000
6y
2
0.075
mse-gucc
17285.869
TTT
7771.328
0.000
6y
2
0.110
mse-gucc
17285.869
TTT
7584.493
0.000
6y
1
0.709
mse-gucc
17285.869
TTT
6626.567
0.000
6y
2
0.143
mse-gucc
17285.869
TTT
7562.596
0.000
6y
1
0.441
mse-gucc
17285.869
TTT
6506.858
0.000
6y
1
0.009
mse-gucc
17285.869
TTT
8000.000
0.000
6y
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