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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 101-125 out of 414
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VASP file
last_column file
Convex Diagram
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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
✕
Age
✕
Mass
✕
PBC
✕
Maximum stress
✕
Calculator
✕
Charge
✕
Energy
✕
0.694
mse-gucc
2
5059.284
6y
17285.869
TTT
0.001
vasp
0.000
-597.097
0.099
mse-gucc
2
7797.880
6y
17285.869
TTT
0.000
vasp
0.000
-590.967
0.550
mse-gucc
1
3911.993
6y
17285.869
TTT
0.001
vasp
0.000
-595.597
0.563
mse-gucc
2
3861.119
6y
17285.869
TTT
0.001
vasp
0.000
-592.900
0.007
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-589.547
0.877
mse-gucc
1
5039.682
6y
17285.869
TTT
0.001
vasp
0.000
-589.673
0.313
mse-gucc
2
6768.998
6y
17285.869
TTT
0.000
vasp
0.000
-592.796
1.051
mse-gucc
2
4979.050
6y
17285.869
TTT
0.002
vasp
0.000
-590.711
0.008
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
0.297
mse-gucc
1
6471.926
6y
17285.869
TTT
0.000
vasp
0.000
-592.325
0.508
mse-gucc
2
3565.022
6y
17285.869
TTT
0.000
vasp
0.000
-593.631
0.280
mse-gucc
2
6767.178
6y
17285.869
TTT
0.000
vasp
0.000
-593.119
0.006
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-595.165
0.010
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-587.053
0.308
mse-gucc
2
6841.962
6y
17285.869
TTT
0.000
vasp
0.000
-593.900
0.507
mse-gucc
2
5693.452
6y
17285.869
TTT
0.001
vasp
0.000
-594.583
0.009
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-598.422
1.458
mse-gucc
1
3772.347
6y
17285.869
TTT
0.006
vasp
0.000
-595.745
3.780
mse-gucc
1
1975.953
6y
17285.869
TTT
0.062
vasp
0.000
-587.543
0.009
mse-gucc
2
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-592.692
0.897
mse-gucc
1
5877.420
6y
17285.869
TTT
0.000
vasp
0.000
-597.235
3.149
mse-gucc
2
1724.406
6y
17285.869
TTT
0.094
vasp
0.000
-583.021
0.632
mse-gucc
1
3308.768
6y
17285.869
TTT
0.000
vasp
0.000
-592.369
0.010
mse-gucc
1
8000.000
6y
17285.869
TTT
0.000
vasp
0.000
-594.254
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