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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 51-75 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
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25
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200
Maximum force
✕
Username
✕
perms_num
✕
Volume
✕
Mass
✕
PBC
✕
Charge
✕
Age
✕
Maximum stress
✕
Calculator
✕
0.770
mse-gucc
1
3804.062
17285.869
TTT
0.000
6y
0.005
vasp
0.641
mse-gucc
1
4032.544
17285.869
TTT
0.000
6y
0.001
vasp
0.770
mse-gucc
1
3767.061
17285.869
TTT
0.000
6y
0.002
vasp
0.608
mse-gucc
1
4232.362
17285.869
TTT
0.000
6y
0.000
vasp
0.301
mse-gucc
1
7057.543
17285.869
TTT
0.000
6y
0.000
vasp
0.787
mse-gucc
1
4210.184
17285.869
TTT
0.000
6y
0.002
vasp
0.505
mse-gucc
1
4304.360
17285.869
TTT
0.000
6y
0.001
vasp
1.221
mse-gucc
1
3431.667
17285.869
TTT
0.000
6y
0.009
vasp
0.219
mse-gucc
1
7144.651
17285.869
TTT
0.000
6y
0.000
vasp
0.353
mse-gucc
1
6228.252
17285.869
TTT
0.000
6y
0.000
vasp
1.193
mse-gucc
1
5573.402
17285.869
TTT
0.000
6y
0.001
vasp
0.035
mse-gucc
1
7738.292
17285.869
TTT
0.000
6y
0.000
vasp
0.965
mse-gucc
1
5786.753
17285.869
TTT
0.000
6y
0.000
vasp
0.239
mse-gucc
1
7344.141
17285.869
TTT
0.000
6y
0.000
vasp
1.387
mse-gucc
1
3861.121
17285.869
TTT
0.000
6y
0.011
vasp
0.613
mse-gucc
1
4849.195
17285.869
TTT
0.000
6y
0.000
vasp
0.622
mse-gucc
1
5775.214
17285.869
TTT
0.000
6y
0.000
vasp
0.566
mse-gucc
1
6257.126
17285.869
TTT
0.000
6y
0.000
vasp
0.087
mse-gucc
1
7657.507
17285.869
TTT
0.000
6y
0.000
vasp
0.723
mse-gucc
1
6015.106
17285.869
TTT
0.000
6y
0.001
vasp
0.883
mse-gucc
1
4976.585
17285.869
TTT
0.000
6y
0.001
vasp
1.256
mse-gucc
1
5404.239
17285.869
TTT
0.000
6y
0.002
vasp
1.578
mse-gucc
1
3898.493
17285.869
TTT
0.000
6y
0.001
vasp
0.429
mse-gucc
1
5047.190
17285.869
TTT
0.000
6y
0.000
vasp
1.136
mse-gucc
1
3640.236
17285.869
TTT
0.000
6y
0.002
vasp
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