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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)
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
✕
Maximum force
✕
Energy
✕
251
C
60
H
18
0.432
-597.119
252
C
60
H
18
0.193
-592.968
253
C
60
H
18
4.266
-578.676
254
C
60
H
18
1.112
-594.838
255
C
60
H
18
0.814
-595.461
256
C
60
H
18
0.009
-593.824
257
C
60
H
18
0.404
-595.091
258
C
60
H
18
0.009
-593.268
259
C
60
H
18
0.189
-594.570
260
C
60
H
18
0.563
-595.608
261
C
60
H
18
0.920
-593.513
262
C
60
H
18
1.314
-592.949
263
C
60
H
18
1.700
-596.275
264
C
60
H
18
0.009
-595.205
265
C
60
H
18
0.729
-593.916
266
C
60
H
18
0.826
-596.428
267
C
60
H
18
0.013
-597.506
268
C
60
H
18
0.013
-593.709
269
C
60
H
18
0.010
-595.860
270
C
60
H
18
0.008
-594.353
271
C
60
H
18
0.010
-595.177
272
C
60
H
18
0.009
-596.884
273
C
60
H
18
0.007
-597.187
274
C
60
H
18
0.009
-595.755
275
C
60
H
18
0.005
-594.818
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