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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
perms_num
perms_number
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 276-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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100
200
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ID
✕
Formula
✕
Maximum force
✕
276
C
60
H
36
0.009
277
C
60
H
36
0.114
278
C
60
H
36
0.086
279
C
60
H
36
0.047
280
C
60
H
36
0.030
281
C
60
H
36
0.060
282
C
60
H
36
0.113
283
C
60
H
36
0.191
284
C
60
H
36
0.071
285
C
60
H
36
0.036
286
C
60
H
36
0.169
287
C
60
H
36
0.057
288
C
60
H
36
0.084
289
C
60
H
36
0.028
290
C
60
H
36
0.015
291
C
60
H
36
0.058
292
C
60
H
36
0.020
293
C
60
H
36
0.037
294
C
60
H
36
0.027
295
C
60
H
36
0.023
296
C
60
H
36
0.086
297
C
60
H
36
0.130
298
C
60
H
36
0.033
299
C
60
H
36
0.049
300
C
60
H
36
0.024
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