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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 201-225 out of 594
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Time since creation (age)
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)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Energy
✕
perms_num
✕
Calculator
✕
201
C
60
H
24
-610.131
6
vasp
202
C
60
H
24
-617.542
12
vasp
203
C
60
H
24
-617.916
6
vasp
204
C
60
H
24
-618.258
6
vasp
205
C
60
H
24
-617.941
6
vasp
206
C
60
H
24
-614.320
6
vasp
207
C
60
H
24
-615.983
6
vasp
208
C
60
H
24
-615.113
6
vasp
209
C
60
H
24
-611.220
5
vasp
210
C
60
H
24
-608.840
6
vasp
211
C
60
H
24
-611.697
6
vasp
212
C
60
H
24
-616.389
6
vasp
213
C
60
H
24
-614.577
12
vasp
214
C
60
H
24
-619.303
6
vasp
215
C
60
H
24
-619.195
6
vasp
216
C
60
H
24
-618.689
6
vasp
217
C
60
H
24
-619.056
6
vasp
218
C
60
H
24
-619.710
6
vasp
219
C
60
H
24
-620.589
6
vasp
220
C
60
H
24
-620.355
6
vasp
221
C
60
H
24
-619.238
6
vasp
222
C
60
H
24
-618.412
6
vasp
223
C
60
H
24
-619.704
6
vasp
224
C
60
H
24
-618.140
12
vasp
225
C
60
H
24
-617.951
6
vasp
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