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SAGAR
Database
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 176-8 out of 8
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Maximum force
✕
Username
✕
Age
✕
176
C
60
H
18
738.804
1.222
mse-gucc
53M
177
C
60
H
18
738.804
1.208
mse-gucc
53M
178
C
60
H
18
738.804
0.008
mse-gucc
53M
179
C
60
H
18
738.804
0.210
mse-gucc
53M
180
C
60
H
18
738.804
0.617
mse-gucc
53M
181
C
60
H
18
738.804
1.068
mse-gucc
53M
182
C
60
H
18
738.804
0.380
mse-gucc
53M
183
C
60
H
18
738.804
0.009
mse-gucc
53M
184
C
60
H
18
738.804
0.010
mse-gucc
53M
185
C
60
H
18
738.804
0.008
mse-gucc
53M
186
C
60
H
18
738.804
0.970
mse-gucc
53M
187
C
60
H
18
738.804
0.225
mse-gucc
53M
188
C
60
H
18
738.804
1.139
mse-gucc
53M
189
C
60
H
18
738.804
1.040
mse-gucc
53M
190
C
60
H
18
738.804
0.109
mse-gucc
53M
191
C
60
H
18
738.804
1.072
mse-gucc
53M
192
C
60
H
18
738.804
0.717
mse-gucc
53M
193
C
60
H
18
738.804
0.903
mse-gucc
53M
194
C
60
H
18
738.804
0.008
mse-gucc
53M
195
C
60
H
18
738.804
0.313
mse-gucc
53M
196
C
60
H
18
738.804
0.010
mse-gucc
53M
197
C
60
H
18
738.804
0.009
mse-gucc
53M
198
C
60
H
18
738.804
0.010
mse-gucc
53M
199
C
60
H
18
738.804
0.794
mse-gucc
53M
200
C
60
H
18
738.804
0.445
mse-gucc
53M
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