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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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ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Username
✕
Age
✕
Charge
✕
1
In
30
Mg
2
O
48
-446.943
hecc
5y
0.000
2
In
30
Mg
2
O
48
-446.919
hecc
5y
0.000
3
In
30
Mg
2
O
48
-446.964
hecc
5y
0.000
4
In
30
Mg
2
O
48
-446.887
hecc
5y
0.000
5
In
30
Mg
2
O
48
-446.930
hecc
5y
0.000
6
In
30
Mg
2
O
48
-446.907
hecc
5y
0.000
7
In
30
Mg
2
O
48
-446.952
hecc
5y
0.000
8
In
30
Mg
2
O
48
-446.914
hecc
5y
0.000
9
In
30
Mg
2
O
48
-446.951
hecc
5y
0.000
10
In
30
Mg
2
O
48
-446.933
hecc
5y
0.000
11
In
30
Mg
2
O
48
-446.888
hecc
5y
0.000
12
In
30
Mg
2
O
48
-446.981
hecc
5y
0.000
13
In
30
Mg
2
O
48
-446.913
hecc
5y
0.000
14
In
30
Mg
2
O
48
-446.940
hecc
5y
0.000
15
In
30
Mg
2
O
48
-446.984
hecc
5y
0.000
16
In
30
Mg
2
O
48
-447.053
hecc
5y
0.000
17
In
30
Mg
2
O
48
-447.012
hecc
5y
0.000
18
In
30
Mg
2
O
48
-447.070
hecc
5y
0.000
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