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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 76-100 out of 594
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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
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ID
✕
Formula
✕
Username
✕
Volume
✕
Maximum force
✕
76
C
60
H
18
mse-gucc
7647.030
0.043
77
C
60
H
18
mse-gucc
8000.000
0.009
78
C
60
H
18
mse-gucc
8000.000
0.008
79
C
60
H
18
mse-gucc
4460.351
0.767
80
C
60
H
18
mse-gucc
6489.651
0.416
81
C
60
H
18
mse-gucc
7194.553
0.184
82
C
60
H
18
mse-gucc
4737.470
0.780
83
C
60
H
18
mse-gucc
7734.188
0.033
84
C
60
H
18
mse-gucc
8000.000
0.010
85
C
60
H
18
mse-gucc
8000.000
0.009
86
C
60
H
18
mse-gucc
8000.000
0.010
87
C
60
H
18
mse-gucc
5779.407
0.593
88
C
60
H
18
mse-gucc
6958.384
0.173
89
C
60
H
18
mse-gucc
5132.158
0.842
90
C
60
H
18
mse-gucc
6187.233
0.884
91
C
60
H
18
mse-gucc
5553.211
0.848
92
C
60
H
18
mse-gucc
6867.605
0.308
93
C
60
H
18
mse-gucc
8000.000
0.007
94
C
60
H
18
mse-gucc
4925.757
0.467
95
C
60
H
18
mse-gucc
8000.000
0.007
96
C
60
H
18
mse-gucc
8000.000
0.009
97
C
60
H
18
mse-gucc
7004.397
0.344
98
C
60
H
18
mse-gucc
8000.000
0.008
99
C
60
H
18
mse-gucc
6119.199
0.622
100
C
60
H
18
mse-gucc
3833.608
0.876
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