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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
perms_number
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 226-18 out of 18
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Formula
✕
Mass
✕
226
C
60
H
36
756.948
227
C
60
H
36
756.948
228
C
60
H
36
756.948
229
C
60
H
36
756.948
230
C
60
H
36
756.948
231
C
60
H
36
756.948
232
C
60
H
36
756.948
233
C
60
H
36
756.948
234
C
60
H
36
756.948
235
C
60
H
36
756.948
236
C
60
H
36
756.948
237
C
60
H
36
756.948
238
C
60
H
36
756.948
239
C
60
H
36
756.948
240
C
60
H
36
756.948
241
C
60
H
36
756.948
242
C
60
H
36
756.948
243
C
60
H
36
756.948
244
C
60
H
36
756.948
245
C
60
H
36
756.948
246
C
60
H
36
756.948
247
C
60
H
36
756.948
248
C
60
H
36
756.948
249
C
60
H
36
756.948
250
C
60
H
36
756.948
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