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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 26-50 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
✕
Charge
✕
Age
✕
Mass
✕
PBC
✕
Calculator
✕
Maximum stress
✕
Energy
✕
1.485
mse-gucc
2
4647.561
0.000
6y
17285.869
TTT
vasp
0.006
-617.979
1.470
mse-gucc
1
3336.302
0.000
6y
17285.869
TTT
vasp
0.007
-620.680
0.009
mse-gucc
2
8000.000
0.000
6y
17285.869
TTT
vasp
0.000
-618.367
0.006
mse-gucc
4
8000.000
0.000
6y
17285.869
TTT
vasp
0.000
-618.766
38.633
mse-gucc
2
662.867
0.000
6y
17285.869
TTT
vasp
1.215
-401.173
0.575
mse-gucc
2
4965.938
0.000
6y
17285.869
TTT
vasp
0.001
-622.867
0.892
mse-gucc
1
5231.929
0.000
6y
17285.869
TTT
vasp
0.001
-618.225
0.010
mse-gucc
1
8000.000
0.000
6y
17285.869
TTT
vasp
0.000
-619.974
0.560
mse-gucc
1
4371.168
0.000
6y
17285.869
TTT
vasp
0.001
-624.312
0.978
mse-gucc
4
4247.095
0.000
6y
17285.869
TTT
vasp
0.001
-619.092
14.719
mse-gucc
4
1655.683
0.000
6y
17285.869
TTT
vasp
0.238
-570.853
0.234
mse-gucc
1
6986.559
0.000
6y
17285.869
TTT
vasp
0.000
-616.110
0.170
mse-gucc
2
7770.714
0.000
6y
17285.869
TTT
vasp
0.000
-619.846
0.365
mse-gucc
2
4210.023
0.000
6y
17285.869
TTT
vasp
0.001
-620.495
0.008
mse-gucc
2
8000.000
0.000
6y
17285.869
TTT
vasp
0.000
-623.407
0.342
mse-gucc
4
4162.465
0.000
6y
17285.869
TTT
vasp
0.001
-619.411
1.033
mse-gucc
1
3745.303
0.000
6y
17285.869
TTT
vasp
0.000
-620.569
0.429
mse-gucc
1
3592.390
0.000
6y
17285.869
TTT
vasp
0.001
-619.368
0.554
mse-gucc
1
4118.665
0.000
6y
17285.869
TTT
vasp
0.001
-616.709
0.830
mse-gucc
1
3946.720
0.000
6y
17285.869
TTT
vasp
0.000
-620.662
1.270
mse-gucc
1
4850.009
0.000
6y
17285.869
TTT
vasp
0.002
-616.772
1.014
mse-gucc
1
6482.213
0.000
6y
17285.869
TTT
vasp
0.000
-618.153
0.726
mse-gucc
1
3975.722
0.000
6y
17285.869
TTT
vasp
0.001
-619.086
1.096
mse-gucc
1
4696.382
0.000
6y
17285.869
TTT
vasp
0.001
-620.958
952.982
mse-gucc
1
372.574
0.000
6y
17285.869
TTT
vasp
5.292
718.513
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