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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 101-125 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)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
PBC
✕
101
C
60
H
36
-658.572
TTT
102
C
60
H
36
-659.930
TTT
103
C
60
H
36
-659.408
TTT
104
C
60
H
36
-664.032
TTT
105
C
60
H
36
-663.900
TTT
106
C
60
H
36
-659.740
TTT
107
C
60
H
36
-664.526
TTT
108
C
60
H
36
-663.731
TTT
109
C
60
H
36
-659.571
TTT
110
C
60
H
36
-664.176
TTT
111
C
60
H
36
-663.860
TTT
112
C
60
H
36
-664.935
TTT
113
C
60
H
36
-664.507
TTT
114
C
60
H
36
-664.792
TTT
115
C
60
H
36
-665.293
TTT
116
C
60
H
36
-664.095
TTT
117
C
60
H
36
-659.322
TTT
118
C
60
H
36
-660.832
TTT
119
C
60
H
36
-660.287
TTT
120
C
60
H
36
-656.668
TTT
121
C
60
H
36
-660.216
TTT
122
C
60
H
36
-661.874
TTT
123
C
60
H
36
-662.844
TTT
124
C
60
H
36
-660.312
TTT
125
C
60
H
36
-660.034
TTT
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