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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
perms_number
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 151-17 out of 17
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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_number
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
36
-662.222
152
C
60
H
36
-661.937
153
C
60
H
36
-664.129
154
C
60
H
36
-659.257
155
C
60
H
36
-657.131
156
C
60
H
36
-657.531
157
C
60
H
36
-658.437
158
C
60
H
36
-660.612
159
C
60
H
36
-659.156
160
C
60
H
36
-661.685
161
C
60
H
36
-659.864
162
C
60
H
36
-661.605
163
C
60
H
36
-661.138
164
C
60
H
36
-661.725
165
C
60
H
36
-657.318
166
C
60
H
36
-657.419
167
C
60
H
36
-659.298
168
C
60
H
36
-660.335
169
C
60
H
36
-660.170
170
C
60
H
36
-658.341
171
C
60
H
36
-655.283
172
C
60
H
36
-657.002
173
C
60
H
36
-662.224
174
C
60
H
36
-656.287
175
C
60
H
36
-656.362
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