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