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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 76-8 out of 8
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Maximum force
✕
Calculator
✕
Maximum stress
✕
Username
✕
76
0.043
vasp
0.000
mse-gucc
77
0.009
vasp
0.000
mse-gucc
78
0.008
vasp
0.000
mse-gucc
79
0.767
vasp
0.001
mse-gucc
80
0.416
vasp
0.001
mse-gucc
81
0.184
vasp
0.000
mse-gucc
82
0.780
vasp
0.001
mse-gucc
83
0.033
vasp
0.000
mse-gucc
84
0.010
vasp
0.000
mse-gucc
85
0.009
vasp
0.000
mse-gucc
86
0.010
vasp
0.000
mse-gucc
87
0.593
vasp
0.001
mse-gucc
88
0.173
vasp
0.000
mse-gucc
89
0.842
vasp
0.002
mse-gucc
90
0.884
vasp
0.000
mse-gucc
91
0.848
vasp
0.002
mse-gucc
92
0.308
vasp
0.000
mse-gucc
93
0.007
vasp
0.000
mse-gucc
94
0.467
vasp
0.001
mse-gucc
95
0.007
vasp
0.000
mse-gucc
96
0.009
vasp
0.000
mse-gucc
97
0.344
vasp
0.000
mse-gucc
98
0.008
vasp
0.000
mse-gucc
99
0.622
vasp
0.000
mse-gucc
100
0.876
vasp
0.001
mse-gucc
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