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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 76-100 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
✕
76
B
4
C
8
N
4
95.244
77
B
4
C
8
N
4
95.340
78
B
4
C
8
N
4
95.729
79
B
4
C
8
N
4
95.398
80
B
4
C
8
N
4
97.524
81
B
4
C
8
N
4
94.918
82
B
4
C
8
N
4
95.750
83
B
4
C
8
N
4
95.861
84
B
4
C
8
N
4
96.407
85
B
4
C
8
N
4
94.866
86
B
4
C
8
N
4
94.162
87
B
4
C
8
N
4
95.772
88
B
4
C
8
N
4
98.222
89
B
4
C
8
N
4
94.770
90
B
4
C
8
N
4
95.099
91
B
4
C
8
N
4
95.366
92
B
4
C
8
N
4
95.574
93
B
4
C
8
N
4
95.198
94
B
4
C
8
N
4
95.257
95
B
4
C
8
N
4
94.554
96
B
5
C
6
N
5
96.967
97
B
5
C
6
N
5
95.672
98
B
5
C
6
N
5
95.758
99
B
5
C
6
N
5
95.341
100
B
5
C
6
N
5
96.540
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