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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 26-50 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
100
200
Maximum force
✕
Username
✕
perms_num
✕
Volume
✕
Mass
✕
PBC
✕
Charge
✕
Age
✕
Maximum stress
✕
Calculator
✕
1.485
mse-gucc
2
4647.561
17285.869
TTT
0.000
6y
0.006
vasp
1.470
mse-gucc
1
3336.302
17285.869
TTT
0.000
6y
0.007
vasp
0.009
mse-gucc
2
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.006
mse-gucc
4
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
38.633
mse-gucc
2
662.867
17285.869
TTT
0.000
6y
1.215
vasp
0.575
mse-gucc
2
4965.938
17285.869
TTT
0.000
6y
0.001
vasp
0.892
mse-gucc
1
5231.929
17285.869
TTT
0.000
6y
0.001
vasp
0.010
mse-gucc
1
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.560
mse-gucc
1
4371.168
17285.869
TTT
0.000
6y
0.001
vasp
0.978
mse-gucc
4
4247.095
17285.869
TTT
0.000
6y
0.001
vasp
14.719
mse-gucc
4
1655.683
17285.869
TTT
0.000
6y
0.238
vasp
0.234
mse-gucc
1
6986.559
17285.869
TTT
0.000
6y
0.000
vasp
0.170
mse-gucc
2
7770.714
17285.869
TTT
0.000
6y
0.000
vasp
0.365
mse-gucc
2
4210.023
17285.869
TTT
0.000
6y
0.001
vasp
0.008
mse-gucc
2
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.342
mse-gucc
4
4162.465
17285.869
TTT
0.000
6y
0.001
vasp
1.033
mse-gucc
1
3745.303
17285.869
TTT
0.000
6y
0.000
vasp
0.429
mse-gucc
1
3592.390
17285.869
TTT
0.000
6y
0.001
vasp
0.554
mse-gucc
1
4118.665
17285.869
TTT
0.000
6y
0.001
vasp
0.830
mse-gucc
1
3946.720
17285.869
TTT
0.000
6y
0.000
vasp
1.270
mse-gucc
1
4850.009
17285.869
TTT
0.000
6y
0.002
vasp
1.014
mse-gucc
1
6482.213
17285.869
TTT
0.000
6y
0.000
vasp
0.726
mse-gucc
1
3975.722
17285.869
TTT
0.000
6y
0.001
vasp
1.096
mse-gucc
1
4696.382
17285.869
TTT
0.000
6y
0.001
vasp
952.982
mse-gucc
1
372.574
17285.869
TTT
0.000
6y
5.292
vasp
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