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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)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Volume
✕
Maximum force
✕
Username
✕
Energy
✕
101
5059.284
0.694
mse-gucc
-597.097
102
7797.880
0.099
mse-gucc
-590.967
103
3911.993
0.550
mse-gucc
-595.597
104
3861.119
0.563
mse-gucc
-592.900
105
8000.000
0.007
mse-gucc
-589.547
106
5039.682
0.877
mse-gucc
-589.673
107
6768.998
0.313
mse-gucc
-592.796
108
4979.050
1.051
mse-gucc
-590.711
109
8000.000
0.008
mse-gucc
-592.437
110
8000.000
0.010
mse-gucc
-592.253
111
6471.926
0.297
mse-gucc
-592.325
112
3565.022
0.508
mse-gucc
-593.631
113
6767.178
0.280
mse-gucc
-593.119
114
8000.000
0.006
mse-gucc
-595.165
115
8000.000
0.010
mse-gucc
-587.053
116
6841.962
0.308
mse-gucc
-593.900
117
5693.452
0.507
mse-gucc
-594.583
118
8000.000
0.009
mse-gucc
-598.422
119
3772.347
1.458
mse-gucc
-595.745
120
1975.953
3.780
mse-gucc
-587.543
121
8000.000
0.009
mse-gucc
-592.692
122
5877.420
0.897
mse-gucc
-597.235
123
1724.406
3.149
mse-gucc
-583.021
124
3308.768
0.632
mse-gucc
-592.369
125
8000.000
0.010
mse-gucc
-594.254
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