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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 101-125 out of 127
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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)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
101
B
5
C
6
N
5
96.601
102
B
5
C
6
N
5
95.202
103
B
5
C
6
N
5
95.305
104
B
5
C
6
N
5
95.523
105
B
5
C
6
N
5
96.260
106
B
5
C
6
N
5
95.789
107
B
5
C
6
N
5
96.415
108
B
5
C
6
N
5
95.715
109
B
5
C
6
N
5
95.908
110
B
5
C
6
N
5
95.728
111
B
5
C
6
N
5
95.336
112
B
5
C
6
N
5
95.352
113
B
5
C
6
N
5
94.973
114
B
5
C
6
N
5
96.080
115
B
6
C
4
N
6
96.036
116
B
6
C
4
N
6
95.936
117
B
6
C
4
N
6
96.337
118
B
6
C
4
N
6
95.537
119
B
6
C
4
N
6
96.752
120
B
6
C
4
N
6
95.489
121
B
6
C
4
N
6
95.164
122
B
6
C
4
N
6
95.778
123
B
6
C
4
N
6
95.877
124
B
7
C
2
N
7
95.524
125
B
7
C
2
N
7
95.905
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