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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 176-31 out of 31
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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_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Energy
✕
176
C
60
H
36
-655.657
177
C
60
H
36
-657.250
178
C
60
H
36
-656.471
179
C
60
H
36
-658.974
180
C
60
H
36
-656.771
181
C
60
H
36
-658.792
182
C
60
H
36
-659.907
183
C
60
H
36
-657.677
184
C
60
H
36
-654.401
185
C
60
H
36
-655.642
186
C
60
H
36
-653.926
187
C
60
H
36
-657.348
188
C
60
H
36
-658.689
189
C
60
H
36
-658.942
190
C
60
H
36
-657.861
191
C
60
H
36
-661.166
192
C
60
H
36
-655.346
193
C
60
H
36
-655.844
194
C
60
H
36
-656.135
195
C
60
H
36
-658.920
196
C
60
H
36
-660.176
197
C
60
H
36
-658.344
198
C
60
H
36
-655.267
199
C
60
H
36
-656.750
200
C
60
H
36
-654.971
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