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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 414
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
PBC
✕
Age
✕
Maximum force
✕
Maximum stress
✕
1
In
30
Mg
2
O
48
1093.981
TTT
5y
0.043
0.001
2
In
30
Mg
2
O
48
1094.439
TTT
5y
0.031
0.001
3
In
30
Mg
2
O
48
1093.377
TTT
5y
0.050
0.002
4
In
30
Mg
2
O
48
1095.676
TTT
5y
0.068
0.000
5
In
30
Mg
2
O
48
1094.175
TTT
5y
0.044
0.001
6
In
30
Mg
2
O
48
1094.384
TTT
5y
0.043
0.001
7
In
30
Mg
2
O
48
1093.778
TTT
5y
0.039
0.002
8
In
30
Mg
2
O
48
1094.332
TTT
5y
0.050
0.001
9
In
30
Mg
2
O
48
1094.034
TTT
5y
0.045
0.001
10
In
30
Mg
2
O
48
1094.303
TTT
5y
0.108
0.001
11
In
30
Mg
2
O
48
1095.212
TTT
5y
0.064
0.000
12
In
30
Mg
2
O
48
1093.835
TTT
5y
0.086
0.001
13
In
30
Mg
2
O
48
1095.642
TTT
5y
0.119
0.000
14
In
30
Mg
2
O
48
1095.350
TTT
5y
0.084
0.000
15
In
30
Mg
2
O
48
1093.720
TTT
5y
0.074
0.001
16
In
30
Mg
2
O
48
1095.386
TTT
5y
0.052
0.001
17
In
30
Mg
2
O
48
1093.543
TTT
5y
0.043
0.001
18
In
30
Mg
2
O
48
1094.507
TTT
5y
0.074
0.000
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