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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 76-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Mass
✕
Maximum force
✕
Maximum stress
✕
76
17285.869
1.274
0.000
77
17285.869
0.286
0.000
78
17285.869
0.880
0.001
79
17285.869
0.532
0.000
80
17285.869
0.064
0.000
81
17285.869
0.008
0.000
82
17285.869
0.914
0.000
83
17285.869
0.541
0.001
84
17285.869
0.838
0.002
85
17285.869
0.320
0.000
86
17285.869
0.202
0.000
87
17285.869
0.709
0.001
88
17285.869
0.009
0.000
89
17285.869
0.009
0.000
90
17285.869
0.720
0.001
91
17285.869
0.349
0.000
92
17285.869
0.200
0.000
93
17285.869
0.867
0.004
94
17285.869
0.847
0.001
95
17285.869
0.249
0.000
96
17285.869
0.567
0.001
97
17285.869
1.662
0.001
98
17285.869
0.451
0.000
99
17285.869
0.745
0.000
100
17285.869
0.108
0.000
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