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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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VASP file
last_column file
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Time since creation (age)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Charge
✕
Mass
✕
PBC
✕
Volume
✕
Calculator
✕
1
B
30
0.000
324.300
TTT
1350.429
vasp
2
B
36
0.000
389.160
TTT
1610.767
vasp
3
B
16
0.000
172.960
TTT
1073.421
vasp
4
B
42
0.000
454.020
TTT
1848.329
vasp
5
B
48
0.000
518.880
TTT
2127.808
vasp
6
B
12
0.000
129.720
TTT
799.518
vasp
7
B
22
0.000
237.820
TTT
1455.555
vasp
8
B
22
0.000
237.820
TTT
1454.769
vasp
9
B
42
0.000
454.020
TTT
1865.752
vasp
10
B
48
0.000
518.880
TTT
2119.239
vasp
11
B
54
0.000
583.740
TTT
2392.389
vasp
12
B
18
0.000
194.580
TTT
1181.800
vasp
13
B
54
0.000
583.740
TTT
2379.258
vasp
14
B
60
0.000
648.600
TTT
2646.235
vasp
15
B
24
0.000
259.440
TTT
1562.841
vasp
16
B
30
0.000
324.300
TTT
1323.935
vasp
17
B
36
0.000
389.160
TTT
1585.469
vasp
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