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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)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Energy
✕
Number of atoms
✕
Volume
✕
Mass
✕
1
In
30
Mg
2
O
48
0.000
-446.943
80
1093.981
4261.102
2
In
30
Mg
2
O
48
0.000
-446.919
80
1094.439
4261.102
3
In
30
Mg
2
O
48
0.000
-446.964
80
1093.377
4261.102
4
In
30
Mg
2
O
48
0.000
-446.887
80
1095.676
4261.102
5
In
30
Mg
2
O
48
0.000
-446.930
80
1094.175
4261.102
6
In
30
Mg
2
O
48
0.000
-446.907
80
1094.384
4261.102
7
In
30
Mg
2
O
48
0.000
-446.952
80
1093.778
4261.102
8
In
30
Mg
2
O
48
0.000
-446.914
80
1094.332
4261.102
9
In
30
Mg
2
O
48
0.000
-446.951
80
1094.034
4261.102
10
In
30
Mg
2
O
48
0.000
-446.933
80
1094.303
4261.102
11
In
30
Mg
2
O
48
0.000
-446.888
80
1095.212
4261.102
12
In
30
Mg
2
O
48
0.000
-446.981
80
1093.835
4261.102
13
In
30
Mg
2
O
48
0.000
-446.913
80
1095.642
4261.102
14
In
30
Mg
2
O
48
0.000
-446.940
80
1095.350
4261.102
15
In
30
Mg
2
O
48
0.000
-446.984
80
1093.720
4261.102
16
In
30
Mg
2
O
48
0.000
-447.053
80
1095.386
4261.102
17
In
30
Mg
2
O
48
0.000
-447.012
80
1093.543
4261.102
18
In
30
Mg
2
O
48
0.000
-447.070
80
1094.507
4261.102
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