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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
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Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
Maximum force
✕
Username
✕
perms_num
✕
Calculator
✕
Charge
✕
Age
✕
Mass
✕
PBC
✕
Volume
✕
Energy
✕
0.935
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
5717.472
-617.594
0.110
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
7459.339
-620.184
1.391
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
5119.733
-620.395
1.001
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
4886.669
-621.436
0.445
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
3955.772
-620.141
1.057
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
4104.944
-619.459
0.718
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
5504.026
-620.162
0.817
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
5029.093
-619.929
0.752
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
5308.214
-618.910
0.364
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
3636.677
-623.037
13.598
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
896.416
-533.595
0.008
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
8000.000
-621.943
0.010
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
8000.000
-623.638
0.009
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
8000.000
-622.597
0.722
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
3713.968
-621.097
0.356
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
6647.556
-623.414
0.324
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
7381.713
-614.824
0.166
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
7334.383
-616.410
0.348
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
6676.130
-616.110
0.164
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
7768.387
-615.559
0.268
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
7308.251
-616.335
0.010
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
8000.000
-620.341
0.338
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
4174.505
-618.772
0.063
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
7708.421
-615.353
0.008
mse-gucc
1
vasp
0.000
6y
17285.869
TTT
8000.000
-618.136
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