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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 1-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
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ID
✕
Volume
✕
Mass
✕
Username
✕
Maximum force
✕
1
1093.981
17285.869
hecc
0.043
2
1094.439
17285.869
hecc
0.031
3
1093.377
17285.869
hecc
0.050
4
1095.676
17285.869
hecc
0.068
5
1094.175
17285.869
hecc
0.044
6
1094.384
17285.869
hecc
0.043
7
1093.778
17285.869
hecc
0.039
8
1094.332
17285.869
hecc
0.050
9
1094.034
17285.869
hecc
0.045
10
1094.303
17285.869
hecc
0.108
11
1095.212
17285.869
hecc
0.064
12
1093.835
17285.869
hecc
0.086
13
1095.642
17285.869
hecc
0.119
14
1095.350
17285.869
hecc
0.084
15
1093.720
17285.869
hecc
0.074
16
1095.386
17285.869
hecc
0.052
17
1093.543
17285.869
hecc
0.043
18
1094.507
17285.869
hecc
0.074
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