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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)
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_num
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
✕
151
C
60
H
18
-597.331
152
C
60
H
18
-597.532
153
C
60
H
18
-594.713
154
C
60
H
18
-593.214
155
C
60
H
18
-599.310
156
C
60
H
18
-597.781
157
C
60
H
18
-596.047
158
C
60
H
18
-598.596
159
C
60
H
18
-598.559
160
C
60
H
18
-598.231
161
C
60
H
18
-600.351
162
C
60
H
18
-598.801
163
C
60
H
18
-594.472
164
C
60
H
18
-600.182
165
C
60
H
18
-601.282
166
C
60
H
18
-598.481
167
C
60
H
18
-593.649
168
C
60
H
18
-592.117
169
C
60
H
18
-593.146
170
C
60
H
18
-595.998
171
C
60
H
18
-593.077
172
C
60
H
18
-591.746
173
C
60
H
18
-592.382
174
C
60
H
18
-593.708
175
C
60
H
18
-593.723
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