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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 176-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
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
✕
Charge
✕
Energy
✕
Volume
✕
176
C
60
H
24
0.000
-617.646
8000.000
177
C
60
H
24
0.000
-620.144
8000.000
178
C
60
H
24
0.000
-620.340
8000.000
179
C
60
H
24
0.000
-612.281
8000.000
180
C
60
H
24
0.000
-618.975
8000.000
181
C
60
H
24
0.000
-614.774
8000.000
182
C
60
H
24
0.000
-617.757
8000.000
183
C
60
H
24
0.000
-618.562
8000.000
184
C
60
H
24
0.000
-617.548
8000.000
185
C
60
H
24
0.000
-618.987
8000.000
186
C
60
H
24
0.000
-614.046
8000.000
187
C
60
H
24
0.000
-616.977
8000.000
188
C
60
H
24
0.000
-617.548
8000.000
189
C
60
H
24
0.000
-617.233
8000.000
190
C
60
H
24
0.000
-621.918
8000.000
191
C
60
H
24
0.000
-622.253
8000.000
192
C
60
H
24
0.000
-617.157
8000.000
193
C
60
H
24
0.000
-616.639
8000.000
194
C
60
H
24
0.000
-619.408
8000.000
195
C
60
H
24
0.000
-619.466
8000.000
196
C
60
H
24
0.000
-618.410
8000.000
197
C
60
H
24
0.000
-619.318
8000.000
198
C
60
H
24
0.000
-618.162
8000.000
199
C
60
H
24
0.000
-618.041
8000.000
200
C
60
H
24
0.000
-610.290
8000.000
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