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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
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 351-375 out of 414
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last_column file
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Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Rows: 25
10
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Maximum force
✕
Username
✕
perms_num
✕
Volume
✕
Age
✕
Mass
✕
PBC
✕
Maximum stress
✕
Calculator
✕
Charge
✕
Energy
✕
0.010
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-584.608
0.012
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-585.291
0.009
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-595.336
0.009
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-592.997
0.016
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-592.332
0.009
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-592.643
0.015
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-591.695
0.013
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-591.313
0.013
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-591.722
0.011
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-596.061
0.009
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-595.935
0.010
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-594.487
0.009
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-592.310
0.010
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-595.446
0.008
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-592.614
0.009
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-596.785
0.016
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-590.950
0.020
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-594.910
0.012
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-592.296
0.014
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-589.547
0.009
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-589.423
0.013
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-592.674
0.014
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-590.476
0.017
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-592.437
0.010
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-592.253
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