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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 2180
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Uniqe row ID (id)
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
Formula
✕
Maximum force
✕
Energy
✕
Volume
✕
Mass
✕
B
30
0.340
-186.489
1350.429
324.300
B
36
0.343
-224.231
1610.767
389.160
B
16
0.278
-99.359
1073.421
172.960
B
42
0.333
-262.002
1848.329
454.020
B
48
0.322
-299.763
2127.808
518.880
B
12
0.808
-74.778
799.518
129.720
B
22
0.323
-137.168
1455.555
237.820
B
22
0.543
-136.877
1454.769
237.820
B
42
0.270
-262.074
1865.752
454.020
B
48
0.231
-299.820
2119.239
518.880
B
54
0.258
-337.609
2392.389
583.740
B
18
0.292
-112.169
1181.800
194.580
B
54
0.277
-337.635
2379.258
583.740
B
60
0.286
-375.361
2646.235
648.600
B
24
0.244
-149.943
1562.841
259.440
B
30
0.279
-187.661
1323.935
324.300
B
36
0.252
-225.498
1585.469
389.160
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