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SAGAR
Database
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
perms_num
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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VASP file
last_column file
Convex Diagram
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Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Rows: 25
10
25
50
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200
Maximum force
✕
Username
✕
perms_num
✕
Volume
✕
Mass
✕
PBC
✕
Charge
✕
Age
✕
Maximum stress
✕
Calculator
✕
0.074
mse-gucc
1
7652.244
17285.869
TTT
0.000
6y
0.000
vasp
0.411
mse-gucc
1
5086.352
17285.869
TTT
0.000
6y
0.000
vasp
0.940
mse-gucc
1
5099.068
17285.869
TTT
0.000
6y
0.000
vasp
0.807
mse-gucc
1
4496.830
17285.869
TTT
0.000
6y
0.001
vasp
0.273
mse-gucc
1
7807.719
17285.869
TTT
0.000
6y
0.000
vasp
0.991
mse-gucc
2
4132.325
17285.869
TTT
0.000
6y
0.004
vasp
0.497
mse-gucc
1
6310.179
17285.869
TTT
0.000
6y
0.000
vasp
10.605
mse-gucc
2
1365.100
17285.869
TTT
0.000
6y
0.304
vasp
0.029
mse-gucc
4
7815.418
17285.869
TTT
0.000
6y
0.000
vasp
0.805
mse-gucc
2
5994.587
17285.869
TTT
0.000
6y
0.000
vasp
0.009
mse-gucc
1
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.099
mse-gucc
2
7380.108
17285.869
TTT
0.000
6y
0.000
vasp
0.787
mse-gucc
2
4421.837
17285.869
TTT
0.000
6y
0.001
vasp
0.581
mse-gucc
2
5343.978
17285.869
TTT
0.000
6y
0.003
vasp
0.420
mse-gucc
2
5115.069
17285.869
TTT
0.000
6y
0.001
vasp
14.369
mse-gucc
2
1456.903
17285.869
TTT
0.000
6y
0.266
vasp
0.564
mse-gucc
2
6363.060
17285.869
TTT
0.000
6y
0.001
vasp
0.009
mse-gucc
1
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
10.655
mse-gucc
2
1435.733
17285.869
TTT
0.000
6y
0.279
vasp
0.552
mse-gucc
2
4242.784
17285.869
TTT
0.000
6y
0.000
vasp
0.764
mse-gucc
1
4819.303
17285.869
TTT
0.000
6y
0.000
vasp
0.290
mse-gucc
2
7132.046
17285.869
TTT
0.000
6y
0.000
vasp
0.473
mse-gucc
2
4067.095
17285.869
TTT
0.000
6y
0.002
vasp
0.268
mse-gucc
1
7466.286
17285.869
TTT
0.000
6y
0.000
vasp
0.669
mse-gucc
2
6167.320
17285.869
TTT
0.000
6y
0.001
vasp
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