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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 76-100 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
0.043
mse-gucc
17285.869
TTT
7647.030
0.000
6y
2
0.009
mse-gucc
17285.869
TTT
8000.000
0.000
6y
1
0.008
mse-gucc
17285.869
TTT
8000.000
0.000
6y
1
0.767
mse-gucc
17285.869
TTT
4460.351
0.000
6y
2
0.416
mse-gucc
17285.869
TTT
6489.651
0.000
6y
2
0.184
mse-gucc
17285.869
TTT
7194.553
0.000
6y
1
0.780
mse-gucc
17285.869
TTT
4737.470
0.000
6y
2
0.033
mse-gucc
17285.869
TTT
7734.188
0.000
6y
1
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
0.010
mse-gucc
17285.869
TTT
8000.000
0.000
6y
1
0.593
mse-gucc
17285.869
TTT
5779.407
0.000
6y
1
0.173
mse-gucc
17285.869
TTT
6958.384
0.000
6y
2
0.842
mse-gucc
17285.869
TTT
5132.158
0.000
6y
1
0.884
mse-gucc
17285.869
TTT
6187.233
0.000
6y
2
0.848
mse-gucc
17285.869
TTT
5553.211
0.000
6y
2
0.308
mse-gucc
17285.869
TTT
6867.605
0.000
6y
1
0.007
mse-gucc
17285.869
TTT
8000.000
0.000
6y
2
0.467
mse-gucc
17285.869
TTT
4925.757
0.000
6y
1
0.007
mse-gucc
17285.869
TTT
8000.000
0.000
6y
2
0.009
mse-gucc
17285.869
TTT
8000.000
0.000
6y
1
0.344
mse-gucc
17285.869
TTT
7004.397
0.000
6y
2
0.008
mse-gucc
17285.869
TTT
8000.000
0.000
6y
1
0.622
mse-gucc
17285.869
TTT
6119.199
0.000
6y
2
0.876
mse-gucc
17285.869
TTT
3833.608
0.000
6y
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