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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 31
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
symmetry_op_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
gap
✕
Calculator
✕
1
BC
58
N
1.145
unknown
2
BC
58
N
1.353
unknown
3
BC
58
N
1.109
unknown
4
BC
58
N
1.464
unknown
5
BC
58
N
1.122
unknown
6
BC
58
N
0.962
unknown
7
BC
58
N
0.903
unknown
8
BC
58
N
0.973
unknown
9
BC
58
N
0.863
unknown
10
BC
58
N
0.962
unknown
11
BC
58
N
0.744
unknown
12
BC
58
N
0.697
unknown
13
BC
58
N
0.848
unknown
14
BC
58
N
0.875
unknown
15
BC
58
N
0.602
unknown
16
BC
58
N
0.877
unknown
17
BC
58
N
1.030
unknown
18
BC
58
N
0.751
unknown
19
BC
58
N
0.739
unknown
20
BC
58
N
0.634
unknown
21
BC
58
N
0.749
unknown
22
BC
58
N
0.695
unknown
23
BC
58
N
0.587
unknown
24
BC
58
N
0.925
unknown
25
BC
58
N
0.610
unknown
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