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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 126-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Mass
✕
Maximum force
✕
Maximum stress
✕
126
C
60
H
24
84
744.852
0.738
0.001
127
C
60
H
24
84
744.852
0.268
0.000
128
C
60
H
24
84
744.852
0.380
0.000
129
C
60
H
24
84
744.852
0.010
0.000
130
C
60
H
24
84
744.852
0.509
0.000
131
C
60
H
24
84
744.852
0.294
0.000
132
C
60
H
24
84
744.852
0.164
0.000
133
C
60
H
24
84
744.852
0.412
0.000
134
C
60
H
24
84
744.852
0.366
0.000
135
C
60
H
24
84
744.852
1.208
0.004
136
C
60
H
24
84
744.852
0.568
0.001
137
C
60
H
24
84
744.852
0.044
0.000
138
C
60
H
24
84
744.852
3.736
0.094
139
C
60
H
24
84
744.852
0.009
0.000
140
C
60
H
24
84
744.852
0.388
0.001
141
C
60
H
24
84
744.852
0.233
0.000
142
C
60
H
24
84
744.852
51.591
1.255
143
C
60
H
24
84
744.852
0.008
0.000
144
C
60
H
24
84
744.852
0.363
0.001
145
C
60
H
24
84
744.852
0.047
0.000
146
C
60
H
24
84
744.852
0.779
0.000
147
C
60
H
24
84
744.852
0.084
0.000
148
C
60
H
24
84
744.852
0.158
0.000
149
C
60
H
24
84
744.852
0.009
0.000
150
C
60
H
24
84
744.852
351.870
2.964
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