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SAGAR
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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
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 31
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Rows: 25
10
25
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200
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ID
✕
Charge
✕
Maximum force
✕
Mass
✕
Maximum stress
✕
Volume
✕
1
0.000
0.043
17285.869
0.001
1093.981
2
0.000
0.031
17285.869
0.001
1094.439
3
0.000
0.050
17285.869
0.002
1093.377
4
0.000
0.068
17285.869
0.000
1095.676
5
0.000
0.044
17285.869
0.001
1094.175
6
0.000
0.043
17285.869
0.001
1094.384
7
0.000
0.039
17285.869
0.002
1093.778
8
0.000
0.050
17285.869
0.001
1094.332
9
0.000
0.045
17285.869
0.001
1094.034
10
0.000
0.108
17285.869
0.001
1094.303
11
0.000
0.064
17285.869
0.000
1095.212
12
0.000
0.086
17285.869
0.001
1093.835
13
0.000
0.119
17285.869
0.000
1095.642
14
0.000
0.084
17285.869
0.000
1095.350
15
0.000
0.074
17285.869
0.001
1093.720
16
0.000
0.052
17285.869
0.001
1095.386
17
0.000
0.043
17285.869
0.001
1093.543
18
0.000
0.074
17285.869
0.000
1094.507
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