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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)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Volume
✕
176
C
60
H
24
TTT
8000.000
177
C
60
H
24
TTT
8000.000
178
C
60
H
24
TTT
8000.000
179
C
60
H
24
TTT
8000.000
180
C
60
H
24
TTT
8000.000
181
C
60
H
24
TTT
8000.000
182
C
60
H
24
TTT
8000.000
183
C
60
H
24
TTT
8000.000
184
C
60
H
24
TTT
8000.000
185
C
60
H
24
TTT
8000.000
186
C
60
H
24
TTT
8000.000
187
C
60
H
24
TTT
8000.000
188
C
60
H
24
TTT
8000.000
189
C
60
H
24
TTT
8000.000
190
C
60
H
24
TTT
8000.000
191
C
60
H
24
TTT
8000.000
192
C
60
H
24
TTT
8000.000
193
C
60
H
24
TTT
8000.000
194
C
60
H
24
TTT
8000.000
195
C
60
H
24
TTT
8000.000
196
C
60
H
24
TTT
8000.000
197
C
60
H
24
TTT
8000.000
198
C
60
H
24
TTT
8000.000
199
C
60
H
24
TTT
8000.000
200
C
60
H
24
TTT
8000.000
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