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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)
Maximum force (fmax)
Chemical formula (formula)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Energy
✕
1
-527.448
2
-527.502
3
-528.287
4
-528.667
5
-527.428
6
-527.178
7
-527.244
8
-527.274
9
-527.248
10
-527.329
11
-527.099
12
-527.015
13
-527.133
14
-527.167
15
-526.968
16
-527.191
17
-527.246
18
-527.002
19
-527.048
20
-526.957
21
-527.048
22
-526.981
23
-526.933
24
-527.088
25
-526.905
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