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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 76-100 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
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Maximum stress
✕
Volume
✕
76
C
60
H
18
TTT
0.000
7647.030
77
C
60
H
18
TTT
0.000
8000.000
78
C
60
H
18
TTT
0.000
8000.000
79
C
60
H
18
TTT
0.001
4460.351
80
C
60
H
18
TTT
0.001
6489.651
81
C
60
H
18
TTT
0.000
7194.553
82
C
60
H
18
TTT
0.001
4737.470
83
C
60
H
18
TTT
0.000
7734.188
84
C
60
H
18
TTT
0.000
8000.000
85
C
60
H
18
TTT
0.000
8000.000
86
C
60
H
18
TTT
0.000
8000.000
87
C
60
H
18
TTT
0.001
5779.407
88
C
60
H
18
TTT
0.000
6958.384
89
C
60
H
18
TTT
0.002
5132.158
90
C
60
H
18
TTT
0.000
6187.233
91
C
60
H
18
TTT
0.002
5553.211
92
C
60
H
18
TTT
0.000
6867.605
93
C
60
H
18
TTT
0.000
8000.000
94
C
60
H
18
TTT
0.001
4925.757
95
C
60
H
18
TTT
0.000
8000.000
96
C
60
H
18
TTT
0.000
8000.000
97
C
60
H
18
TTT
0.000
7004.397
98
C
60
H
18
TTT
0.000
8000.000
99
C
60
H
18
TTT
0.000
6119.199
100
C
60
H
18
TTT
0.001
3833.608
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