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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
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
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-17 out of 17
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Username
✕
Volume
✕
Energy
✕
1
B
30
30
hecc
1350.429
-186.489
2
B
36
36
hecc
1610.767
-224.231
3
B
16
16
hecc
1073.421
-99.359
4
B
42
42
hecc
1848.329
-262.002
5
B
48
48
hecc
2127.808
-299.763
6
B
12
12
hecc
799.518
-74.778
7
B
22
22
hecc
1455.555
-137.168
8
B
22
22
hecc
1454.769
-136.877
9
B
42
42
hecc
1865.752
-262.074
10
B
48
48
hecc
2119.239
-299.820
11
B
54
54
hecc
2392.389
-337.609
12
B
18
18
hecc
1181.800
-112.169
13
B
54
54
hecc
2379.258
-337.635
14
B
60
60
hecc
2646.235
-375.361
15
B
24
24
hecc
1562.841
-149.943
16
B
30
30
hecc
1323.935
-187.661
17
B
36
36
hecc
1585.469
-225.498
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