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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)
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)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Energy
✕
Volume
✕
Calculator
✕
1
In
30
Mg
2
O
48
0.000
-446.943
1093.981
unknown
2
In
30
Mg
2
O
48
0.000
-446.919
1094.439
unknown
3
In
30
Mg
2
O
48
0.000
-446.964
1093.377
unknown
4
In
30
Mg
2
O
48
0.000
-446.887
1095.676
unknown
5
In
30
Mg
2
O
48
0.000
-446.930
1094.175
unknown
6
In
30
Mg
2
O
48
0.000
-446.907
1094.384
unknown
7
In
30
Mg
2
O
48
0.000
-446.952
1093.778
unknown
8
In
30
Mg
2
O
48
0.000
-446.914
1094.332
unknown
9
In
30
Mg
2
O
48
0.000
-446.951
1094.034
unknown
10
In
30
Mg
2
O
48
0.000
-446.933
1094.303
unknown
11
In
30
Mg
2
O
48
0.000
-446.888
1095.212
unknown
12
In
30
Mg
2
O
48
0.000
-446.981
1093.835
unknown
13
In
30
Mg
2
O
48
0.000
-446.913
1095.642
unknown
14
In
30
Mg
2
O
48
0.000
-446.940
1095.350
unknown
15
In
30
Mg
2
O
48
0.000
-446.984
1093.720
unknown
16
In
30
Mg
2
O
48
0.000
-447.053
1095.386
unknown
17
In
30
Mg
2
O
48
0.000
-447.012
1093.543
unknown
18
In
30
Mg
2
O
48
0.000
-447.070
1094.507
unknown
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