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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 1-25 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Volume
✕
Charge
✕
Mass
✕
1
B
30
-186.489
1350.429
0.000
324.300
2
B
36
-224.231
1610.767
0.000
389.160
3
B
16
-99.359
1073.421
0.000
172.960
4
B
42
-262.002
1848.329
0.000
454.020
5
B
48
-299.763
2127.808
0.000
518.880
6
B
12
-74.778
799.518
0.000
129.720
7
B
22
-137.168
1455.555
0.000
237.820
8
B
22
-136.877
1454.769
0.000
237.820
9
B
42
-262.074
1865.752
0.000
454.020
10
B
48
-299.820
2119.239
0.000
518.880
11
B
54
-337.609
2392.389
0.000
583.740
12
B
18
-112.169
1181.800
0.000
194.580
13
B
54
-337.635
2379.258
0.000
583.740
14
B
60
-375.361
2646.235
0.000
648.600
15
B
24
-149.943
1562.841
0.000
259.440
16
B
30
-187.661
1323.935
0.000
324.300
17
B
36
-225.498
1585.469
0.000
389.160
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