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MATLAB-code
ASE database
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C_rate
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
gap
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
mean_energy
natoms
Number of atoms
pbc
Periodic boundary conditions
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 76-31 out of 31
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
gap
Magnetic moment (magmom)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Maximum stress
✕
76
B
4
C
8
N
4
195.356
0.000
77
B
4
C
8
N
4
195.356
0.000
78
B
4
C
8
N
4
195.356
0.000
79
B
4
C
8
N
4
195.356
0.000
80
B
4
C
8
N
4
195.356
0.000
81
B
4
C
8
N
4
195.356
0.000
82
B
4
C
8
N
4
195.356
0.000
83
B
4
C
8
N
4
195.356
0.000
84
B
4
C
8
N
4
195.356
0.000
85
B
4
C
8
N
4
195.356
0.000
86
B
4
C
8
N
4
195.356
0.000
87
B
4
C
8
N
4
195.356
0.000
88
B
4
C
8
N
4
195.356
0.000
89
B
4
C
8
N
4
195.356
0.000
90
B
4
C
8
N
4
195.356
0.000
91
B
4
C
8
N
4
195.356
0.000
92
B
4
C
8
N
4
195.356
0.000
93
B
4
C
8
N
4
195.356
0.000
94
B
4
C
8
N
4
195.356
0.001
95
B
4
C
8
N
4
195.356
0.000
96
B
5
C
6
N
5
196.151
0.000
97
B
5
C
6
N
5
196.151
0.000
98
B
5
C
6
N
5
196.151
0.000
99
B
5
C
6
N
5
196.151
0.000
100
B
5
C
6
N
5
196.151
0.000
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