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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
gap
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
smax
Maximum stress on unit cell
eV/Ang
3
symmetry_op_number
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 517
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
symmetry_op_number
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
gap
✕
Volume
✕
Number of atoms
✕
1
BC
58
N
0.008
1.145
8000.000
60
2
BC
58
N
0.009
1.353
8000.000
60
3
BC
58
N
0.008
1.109
8000.000
60
4
BC
58
N
0.009
1.464
8000.000
60
5
BC
58
N
0.008
1.122
8000.000
60
6
BC
58
N
0.009
0.962
8000.000
60
7
BC
58
N
0.009
0.903
8000.000
60
8
BC
58
N
0.009
0.973
8000.000
60
9
BC
58
N
0.008
0.863
8000.000
60
10
BC
58
N
0.009
0.962
8000.000
60
11
BC
58
N
0.010
0.744
8000.000
60
12
BC
58
N
0.009
0.697
8000.000
60
13
BC
58
N
0.009
0.848
8000.000
60
14
BC
58
N
0.009
0.875
8000.000
60
15
BC
58
N
0.008
0.602
8000.000
60
16
BC
58
N
0.007
0.877
8000.000
60
17
BC
58
N
0.009
1.030
8000.000
60
18
BC
58
N
0.009
0.751
8000.000
60
19
BC
58
N
0.007
0.739
8000.000
60
20
BC
58
N
0.007
0.634
8000.000
60
21
BC
58
N
0.009
0.749
8000.000
60
22
BC
58
N
0.008
0.695
8000.000
60
23
BC
58
N
0.008
0.587
8000.000
60
24
BC
58
N
0.008
0.925
8000.000
60
25
BC
58
N
0.009
0.610
8000.000
60
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