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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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Maximum force
✕
Username
✕
Volume
✕
symmetry_op_number
✕
Energy
✕
1
0.008
hecc
8000.000
1
-527.448
2
0.009
hecc
8000.000
1
-527.502
3
0.008
hecc
8000.000
1
-528.287
4
0.009
hecc
8000.000
2
-528.667
5
0.008
hecc
8000.000
1
-527.428
6
0.009
hecc
8000.000
1
-527.178
7
0.009
hecc
8000.000
1
-527.244
8
0.009
hecc
8000.000
1
-527.274
9
0.008
hecc
8000.000
1
-527.248
10
0.009
hecc
8000.000
1
-527.329
11
0.010
hecc
8000.000
1
-527.099
12
0.009
hecc
8000.000
1
-527.015
13
0.009
hecc
8000.000
1
-527.133
14
0.009
hecc
8000.000
1
-527.167
15
0.008
hecc
8000.000
1
-526.968
16
0.007
hecc
8000.000
1
-527.191
17
0.009
hecc
8000.000
1
-527.246
18
0.009
hecc
8000.000
1
-527.002
19
0.007
hecc
8000.000
1
-527.048
20
0.007
hecc
8000.000
1
-526.957
21
0.009
hecc
8000.000
1
-527.048
22
0.008
hecc
8000.000
1
-526.981
23
0.008
hecc
8000.000
1
-526.933
24
0.008
hecc
8000.000
1
-527.088
25
0.009
hecc
8000.000
1
-526.905
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