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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 1-25 out of 414
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Rows: 25
10
25
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Maximum force
✕
Username
✕
perms_num
✕
Volume
✕
Age
✕
Mass
✕
PBC
✕
Maximum stress
✕
0.010
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
0.103
mse-gucc
1
7502.572
6y
17285.869
TTT
0.000
0.514
mse-gucc
1
4843.699
6y
17285.869
TTT
0.001
0.010
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
0.777
mse-gucc
1
4901.317
6y
17285.869
TTT
0.001
0.842
mse-gucc
1
3491.818
6y
17285.869
TTT
0.001
0.043
mse-gucc
1
7583.240
6y
17285.869
TTT
0.000
0.877
mse-gucc
1
4326.471
6y
17285.869
TTT
0.001
0.009
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
0.692
mse-gucc
2
3306.728
6y
17285.869
TTT
0.001
0.295
mse-gucc
1
3208.464
6y
17285.869
TTT
0.001
2.070
mse-gucc
1
4843.897
6y
17285.869
TTT
0.001
0.668
mse-gucc
1
4350.536
6y
17285.869
TTT
0.002
1.121
mse-gucc
1
4919.381
6y
17285.869
TTT
0.005
0.866
mse-gucc
1
5597.694
6y
17285.869
TTT
0.001
0.389
mse-gucc
1
4564.732
6y
17285.869
TTT
0.001
0.062
mse-gucc
2
7498.766
6y
17285.869
TTT
0.000
0.009
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
0.008
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
0.010
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
1.042
mse-gucc
1
5184.820
6y
17285.869
TTT
0.003
0.009
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
0.008
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
0.579
mse-gucc
2
4740.028
6y
17285.869
TTT
0.001
0.010
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
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