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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 127
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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
symmetry_op_number
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Formula
✕
Energy
✕
Username
✕
1
BC
58
N
-527.448
hecc
2
BC
58
N
-527.502
hecc
3
BC
58
N
-528.287
hecc
4
BC
58
N
-528.667
hecc
5
BC
58
N
-527.428
hecc
6
BC
58
N
-527.178
hecc
7
BC
58
N
-527.244
hecc
8
BC
58
N
-527.274
hecc
9
BC
58
N
-527.248
hecc
10
BC
58
N
-527.329
hecc
11
BC
58
N
-527.099
hecc
12
BC
58
N
-527.015
hecc
13
BC
58
N
-527.133
hecc
14
BC
58
N
-527.167
hecc
15
BC
58
N
-526.968
hecc
16
BC
58
N
-527.191
hecc
17
BC
58
N
-527.246
hecc
18
BC
58
N
-527.002
hecc
19
BC
58
N
-527.048
hecc
20
BC
58
N
-526.957
hecc
21
BC
58
N
-527.048
hecc
22
BC
58
N
-526.981
hecc
23
BC
58
N
-526.933
hecc
24
BC
58
N
-527.088
hecc
25
BC
58
N
-526.905
hecc
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