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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)
Rows: 25
10
25
50
100
200
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ID
✕
Volume
✕
Maximum force
✕
Mass
✕
Maximum stress
✕
76
7647.030
0.043
17285.869
0.000
77
8000.000
0.009
17285.869
0.000
78
8000.000
0.008
17285.869
0.000
79
4460.351
0.767
17285.869
0.001
80
6489.651
0.416
17285.869
0.001
81
7194.553
0.184
17285.869
0.000
82
4737.470
0.780
17285.869
0.001
83
7734.188
0.033
17285.869
0.000
84
8000.000
0.010
17285.869
0.000
85
8000.000
0.009
17285.869
0.000
86
8000.000
0.010
17285.869
0.000
87
5779.407
0.593
17285.869
0.001
88
6958.384
0.173
17285.869
0.000
89
5132.158
0.842
17285.869
0.002
90
6187.233
0.884
17285.869
0.000
91
5553.211
0.848
17285.869
0.002
92
6867.605
0.308
17285.869
0.000
93
8000.000
0.007
17285.869
0.000
94
4925.757
0.467
17285.869
0.001
95
8000.000
0.007
17285.869
0.000
96
8000.000
0.009
17285.869
0.000
97
7004.397
0.344
17285.869
0.000
98
8000.000
0.008
17285.869
0.000
99
6119.199
0.622
17285.869
0.000
100
3833.608
0.876
17285.869
0.001
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