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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 76-100 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
perms_num
✕
Mass
✕
Charge
✕
76
1
17285.869
0.000
77
1
17285.869
0.000
78
1
17285.869
0.000
79
1
17285.869
0.000
80
1
17285.869
0.000
81
1
17285.869
0.000
82
1
17285.869
0.000
83
1
17285.869
0.000
84
1
17285.869
0.000
85
1
17285.869
0.000
86
1
17285.869
0.000
87
1
17285.869
0.000
88
1
17285.869
0.000
89
1
17285.869
0.000
90
1
17285.869
0.000
91
1
17285.869
0.000
92
1
17285.869
0.000
93
1
17285.869
0.000
94
1
17285.869
0.000
95
1
17285.869
0.000
96
1
17285.869
0.000
97
1
17285.869
0.000
98
1
17285.869
0.000
99
1
17285.869
0.000
100
1
17285.869
0.000
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