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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 1-17 out of 17
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ASE-calculator name (calculator)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
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ID
✕
Maximum force
✕
Username
✕
Volume
✕
Charge
✕
Age
✕
Mass
✕
PBC
✕
1
0.340
hecc
1350.429
0.000
6y
17285.869
TTT
2
0.343
hecc
1610.767
0.000
6y
17285.869
TTT
3
0.278
hecc
1073.421
0.000
6y
17285.869
TTT
4
0.333
hecc
1848.329
0.000
6y
17285.869
TTT
5
0.322
hecc
2127.808
0.000
6y
17285.869
TTT
6
0.808
hecc
799.518
0.000
6y
17285.869
TTT
7
0.323
hecc
1455.555
0.000
6y
17285.869
TTT
8
0.543
hecc
1454.769
0.000
6y
17285.869
TTT
9
0.270
hecc
1865.752
0.000
6y
17285.869
TTT
10
0.231
hecc
2119.239
0.000
6y
17285.869
TTT
11
0.258
hecc
2392.389
0.000
6y
17285.869
TTT
12
0.292
hecc
1181.800
0.000
6y
17285.869
TTT
13
0.277
hecc
2379.258
0.000
6y
17285.869
TTT
14
0.286
hecc
2646.235
0.000
6y
17285.869
TTT
15
0.244
hecc
1562.841
0.000
6y
17285.869
TTT
16
0.279
hecc
1323.935
0.000
6y
17285.869
TTT
17
0.252
hecc
1585.469
0.000
6y
17285.869
TTT
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