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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
24
-617.351
252
C
60
H
24
-619.833
253
C
60
H
24
-619.891
254
C
60
H
24
-620.445
255
C
60
H
24
-618.983
256
C
60
H
24
-621.875
257
C
60
H
24
-620.011
258
C
60
H
24
-620.065
259
C
60
H
24
-621.730
260
C
60
H
24
-617.941
261
C
60
H
24
-621.255
262
C
60
H
24
-621.015
263
C
60
H
24
-615.426
264
C
60
H
24
-619.964
265
C
60
H
24
-621.426
266
C
60
H
24
-619.785
267
C
60
H
24
-619.964
268
C
60
H
24
-620.712
269
C
60
H
24
-621.809
270
C
60
H
24
-621.199
271
C
60
H
24
-619.407
272
C
60
H
24
-623.406
273
C
60
H
24
-614.230
274
C
60
H
24
-615.405
275
C
60
H
24
-613.241
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