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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 151-175 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
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25
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200
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ID
✕
Formula
✕
Charge
✕
Maximum stress
✕
Volume
✕
Energy
✕
151
C
60
H
18
0.000
0.010
3516.022
-597.331
152
C
60
H
18
0.000
0.000
7709.117
-597.532
153
C
60
H
18
0.000
0.002
3877.923
-594.713
154
C
60
H
18
0.000
0.000
7245.350
-593.214
155
C
60
H
18
0.000
0.001
3767.716
-599.310
156
C
60
H
18
0.000
0.000
6727.703
-597.781
157
C
60
H
18
0.000
0.000
8000.000
-596.047
158
C
60
H
18
0.000
0.005
4070.328
-598.596
159
C
60
H
18
0.000
0.001
4847.654
-598.559
160
C
60
H
18
0.000
0.000
5986.117
-598.231
161
C
60
H
18
0.000
0.000
7571.253
-600.351
162
C
60
H
18
0.000
0.001
4359.209
-598.801
163
C
60
H
18
0.000
0.000
7730.457
-594.472
164
C
60
H
18
0.000
0.000
6845.934
-600.182
165
C
60
H
18
0.000
0.000
7383.991
-601.282
166
C
60
H
18
0.000
0.000
8000.000
-598.481
167
C
60
H
18
0.000
0.000
7781.621
-593.649
168
C
60
H
18
0.000
0.000
4336.826
-592.117
169
C
60
H
18
0.000
0.000
7177.492
-593.146
170
C
60
H
18
0.000
0.001
4233.520
-595.998
171
C
60
H
18
0.000
0.000
8000.000
-593.077
172
C
60
H
18
0.000
0.001
4552.968
-591.746
173
C
60
H
18
0.000
0.000
6737.743
-592.382
174
C
60
H
18
0.000
0.001
4776.966
-593.708
175
C
60
H
18
0.000
0.000
8000.000
-593.723
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