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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 1-18 out of 18
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Mass
✕
Volume
✕
In
30
Mg
2
O
48
4261.102
1093.981
In
30
Mg
2
O
48
4261.102
1094.439
In
30
Mg
2
O
48
4261.102
1093.377
In
30
Mg
2
O
48
4261.102
1095.676
In
30
Mg
2
O
48
4261.102
1094.175
In
30
Mg
2
O
48
4261.102
1094.384
In
30
Mg
2
O
48
4261.102
1093.778
In
30
Mg
2
O
48
4261.102
1094.332
In
30
Mg
2
O
48
4261.102
1094.034
In
30
Mg
2
O
48
4261.102
1094.303
In
30
Mg
2
O
48
4261.102
1095.212
In
30
Mg
2
O
48
4261.102
1093.835
In
30
Mg
2
O
48
4261.102
1095.642
In
30
Mg
2
O
48
4261.102
1095.350
In
30
Mg
2
O
48
4261.102
1093.720
In
30
Mg
2
O
48
4261.102
1095.386
In
30
Mg
2
O
48
4261.102
1093.543
In
30
Mg
2
O
48
4261.102
1094.507
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