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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 1-25 out of 127
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↑
ID
✕
Formula
✕
Energy
✕
127
C
16
-145.497
126
B
8
N
8
-139.612
125
B
7
C
2
N
7
-136.202
124
B
7
C
2
N
7
-137.654
123
B
6
C
4
N
6
-135.591
122
B
6
C
4
N
6
-135.521
121
B
6
C
4
N
6
-137.915
120
B
6
C
4
N
6
-135.897
119
B
6
C
4
N
6
-132.265
118
B
6
C
4
N
6
-136.520
117
B
6
C
4
N
6
-133.727
116
B
6
C
4
N
6
-135.209
115
B
6
C
4
N
6
-135.119
114
B
5
C
6
N
5
-133.976
113
B
5
C
6
N
5
-137.631
112
B
5
C
6
N
5
-136.282
111
B
5
C
6
N
5
-135.660
110
B
5
C
6
N
5
-134.241
109
B
5
C
6
N
5
-133.827
108
B
5
C
6
N
5
-134.244
107
B
5
C
6
N
5
-132.523
106
B
5
C
6
N
5
-134.855
105
B
5
C
6
N
5
-133.527
104
B
5
C
6
N
5
-135.226
103
B
5
C
6
N
5
-135.607
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