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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 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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
✕
Formula
✕
Volume
✕
Username
✕
76
C
60
H
18
7647.030
mse-gucc
77
C
60
H
18
8000.000
mse-gucc
78
C
60
H
18
8000.000
mse-gucc
79
C
60
H
18
4460.351
mse-gucc
80
C
60
H
18
6489.651
mse-gucc
81
C
60
H
18
7194.553
mse-gucc
82
C
60
H
18
4737.470
mse-gucc
83
C
60
H
18
7734.188
mse-gucc
84
C
60
H
18
8000.000
mse-gucc
85
C
60
H
18
8000.000
mse-gucc
86
C
60
H
18
8000.000
mse-gucc
87
C
60
H
18
5779.407
mse-gucc
88
C
60
H
18
6958.384
mse-gucc
89
C
60
H
18
5132.158
mse-gucc
90
C
60
H
18
6187.233
mse-gucc
91
C
60
H
18
5553.211
mse-gucc
92
C
60
H
18
6867.605
mse-gucc
93
C
60
H
18
8000.000
mse-gucc
94
C
60
H
18
4925.757
mse-gucc
95
C
60
H
18
8000.000
mse-gucc
96
C
60
H
18
8000.000
mse-gucc
97
C
60
H
18
7004.397
mse-gucc
98
C
60
H
18
8000.000
mse-gucc
99
C
60
H
18
6119.199
mse-gucc
100
C
60
H
18
3833.608
mse-gucc
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