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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 326-350 out of 414
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VASP file
last_column file
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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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Maximum force
✕
Username
✕
perms_num
✕
Volume
✕
Mass
✕
PBC
✕
Charge
✕
Age
✕
Maximum stress
✕
Calculator
✕
0.012
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.342
mse-gucc
2
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.015
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.010
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.134
mse-gucc
1
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.174
mse-gucc
2
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.162
mse-gucc
1
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.029
mse-gucc
2
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.018
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.026
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.337
mse-gucc
1
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.015
mse-gucc
2
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.064
mse-gucc
2
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.241
mse-gucc
1
8000.000
17285.869
TTT
0.000
6y
0.001
vasp
0.023
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.014
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.014
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.023
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.109
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.080
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.222
mse-gucc
2
8000.000
17285.869
TTT
0.000
6y
0.001
vasp
0.068
mse-gucc
5
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.035
mse-gucc
5
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.014
mse-gucc
6
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
0.194
mse-gucc
1
8000.000
17285.869
TTT
0.000
6y
0.000
vasp
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