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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 594
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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)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Maximum force
✕
Volume
✕
Username
✕
perms_num
✕
101
0.694
5059.284
mse-gucc
2
102
0.099
7797.880
mse-gucc
2
103
0.550
3911.993
mse-gucc
1
104
0.563
3861.119
mse-gucc
2
105
0.007
8000.000
mse-gucc
2
106
0.877
5039.682
mse-gucc
1
107
0.313
6768.998
mse-gucc
2
108
1.051
4979.050
mse-gucc
2
109
0.008
8000.000
mse-gucc
1
110
0.010
8000.000
mse-gucc
2
111
0.297
6471.926
mse-gucc
1
112
0.508
3565.022
mse-gucc
2
113
0.280
6767.178
mse-gucc
2
114
0.006
8000.000
mse-gucc
2
115
0.010
8000.000
mse-gucc
2
116
0.308
6841.962
mse-gucc
2
117
0.507
5693.452
mse-gucc
2
118
0.009
8000.000
mse-gucc
1
119
1.458
3772.347
mse-gucc
1
120
3.780
1975.953
mse-gucc
1
121
0.009
8000.000
mse-gucc
2
122
0.897
5877.420
mse-gucc
1
123
3.149
1724.406
mse-gucc
2
124
0.632
3308.768
mse-gucc
1
125
0.010
8000.000
mse-gucc
1
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