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SAGAR
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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 517
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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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Volume
✕
251
C
60
H
18
-597.119
4885.704
252
C
60
H
18
-592.968
7518.370
253
C
60
H
18
-578.676
1891.430
254
C
60
H
18
-594.838
4261.976
255
C
60
H
18
-595.461
4860.877
256
C
60
H
18
-593.824
8000.000
257
C
60
H
18
-595.091
3975.455
258
C
60
H
18
-593.268
8000.000
259
C
60
H
18
-594.570
7117.488
260
C
60
H
18
-595.608
4936.672
261
C
60
H
18
-593.513
4898.680
262
C
60
H
18
-592.949
4860.796
263
C
60
H
18
-596.275
4461.738
264
C
60
H
18
-595.205
8000.000
265
C
60
H
18
-593.916
6027.325
266
C
60
H
18
-596.428
4412.456
267
C
60
H
18
-597.506
8000.000
268
C
60
H
18
-593.709
8000.000
269
C
60
H
18
-595.860
8000.000
270
C
60
H
18
-594.353
8000.000
271
C
60
H
18
-595.177
8000.000
272
C
60
H
18
-596.884
8000.000
273
C
60
H
18
-597.187
8000.000
274
C
60
H
18
-595.755
8000.000
275
C
60
H
18
-594.818
8000.000
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