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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 176-200 out of 414
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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
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Maximum stress
✕
Volume
✕
Energy
✕
176
C
60
H
18
0.000
0.001
4277.044
-592.369
177
C
60
H
18
0.000
0.002
4621.950
-592.860
178
C
60
H
18
0.000
0.000
8000.000
-593.422
179
C
60
H
18
0.000
0.000
7163.722
-594.305
180
C
60
H
18
0.000
0.000
5685.236
-595.996
181
C
60
H
18
0.000
0.002
3813.034
-595.493
182
C
60
H
18
0.000
0.000
6773.446
-595.631
183
C
60
H
18
0.000
0.000
8000.000
-593.641
184
C
60
H
18
0.000
0.000
8000.000
-592.950
185
C
60
H
18
0.000
0.000
8000.000
-595.591
186
C
60
H
18
0.000
0.006
3800.311
-591.936
187
C
60
H
18
0.000
0.000
6963.532
-591.357
188
C
60
H
18
0.000
0.002
5341.106
-592.407
189
C
60
H
18
0.000
0.005
4884.844
-595.155
190
C
60
H
18
0.000
0.000
7621.585
-594.325
191
C
60
H
18
0.000
0.001
5047.702
-592.695
192
C
60
H
18
0.000
0.001
3696.282
-593.375
193
C
60
H
18
0.000
0.002
4448.744
-594.278
194
C
60
H
18
0.000
0.000
8000.000
-592.666
195
C
60
H
18
0.000
0.001
4545.284
-596.246
196
C
60
H
18
0.000
0.000
8000.000
-592.827
197
C
60
H
18
0.000
0.000
8000.000
-593.435
198
C
60
H
18
0.000
0.000
8000.000
-594.470
199
C
60
H
18
0.000
0.003
4440.896
-593.059
200
C
60
H
18
0.000
0.001
4367.222
-595.876
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