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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
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 251-275 out of 414
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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)
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
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
251
C
60
H
18
-597.119
252
C
60
H
18
-592.968
253
C
60
H
18
-578.676
254
C
60
H
18
-594.838
255
C
60
H
18
-595.461
256
C
60
H
18
-593.824
257
C
60
H
18
-595.091
258
C
60
H
18
-593.268
259
C
60
H
18
-594.570
260
C
60
H
18
-595.608
261
C
60
H
18
-593.513
262
C
60
H
18
-592.949
263
C
60
H
18
-596.275
264
C
60
H
18
-595.205
265
C
60
H
18
-593.916
266
C
60
H
18
-596.428
267
C
60
H
18
-597.506
268
C
60
H
18
-593.709
269
C
60
H
18
-595.860
270
C
60
H
18
-594.353
271
C
60
H
18
-595.177
272
C
60
H
18
-596.884
273
C
60
H
18
-597.187
274
C
60
H
18
-595.755
275
C
60
H
18
-594.818
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