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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 101-125 out of 414
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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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Volume
✕
Maximum stress
✕
Maximum force
✕
101
5059.284
0.001
0.694
102
7797.880
0.000
0.099
103
3911.993
0.001
0.550
104
3861.119
0.001
0.563
105
8000.000
0.000
0.007
106
5039.682
0.001
0.877
107
6768.998
0.000
0.313
108
4979.050
0.002
1.051
109
8000.000
0.000
0.008
110
8000.000
0.000
0.010
111
6471.926
0.000
0.297
112
3565.022
0.000
0.508
113
6767.178
0.000
0.280
114
8000.000
0.000
0.006
115
8000.000
0.000
0.010
116
6841.962
0.000
0.308
117
5693.452
0.001
0.507
118
8000.000
0.000
0.009
119
3772.347
0.006
1.458
120
1975.953
0.062
3.780
121
8000.000
0.000
0.009
122
5877.420
0.000
0.897
123
1724.406
0.094
3.149
124
3308.768
0.000
0.632
125
8000.000
0.000
0.010
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