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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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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
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Maximum stress
✕
Volume
✕
Username
✕
Age
✕
76
C
60
H
18
TTT
0.000
7647.030
mse-gucc
53M
77
C
60
H
18
TTT
0.000
8000.000
mse-gucc
53M
78
C
60
H
18
TTT
0.000
8000.000
mse-gucc
53M
79
C
60
H
18
TTT
0.001
4460.351
mse-gucc
53M
80
C
60
H
18
TTT
0.001
6489.651
mse-gucc
53M
81
C
60
H
18
TTT
0.000
7194.553
mse-gucc
53M
82
C
60
H
18
TTT
0.001
4737.470
mse-gucc
53M
83
C
60
H
18
TTT
0.000
7734.188
mse-gucc
53M
84
C
60
H
18
TTT
0.000
8000.000
mse-gucc
53M
85
C
60
H
18
TTT
0.000
8000.000
mse-gucc
53M
86
C
60
H
18
TTT
0.000
8000.000
mse-gucc
53M
87
C
60
H
18
TTT
0.001
5779.407
mse-gucc
53M
88
C
60
H
18
TTT
0.000
6958.384
mse-gucc
53M
89
C
60
H
18
TTT
0.002
5132.158
mse-gucc
53M
90
C
60
H
18
TTT
0.000
6187.233
mse-gucc
53M
91
C
60
H
18
TTT
0.002
5553.211
mse-gucc
53M
92
C
60
H
18
TTT
0.000
6867.605
mse-gucc
53M
93
C
60
H
18
TTT
0.000
8000.000
mse-gucc
53M
94
C
60
H
18
TTT
0.001
4925.757
mse-gucc
53M
95
C
60
H
18
TTT
0.000
8000.000
mse-gucc
53M
96
C
60
H
18
TTT
0.000
8000.000
mse-gucc
53M
97
C
60
H
18
TTT
0.000
7004.397
mse-gucc
53M
98
C
60
H
18
TTT
0.000
8000.000
mse-gucc
53M
99
C
60
H
18
TTT
0.000
6119.199
mse-gucc
53M
100
C
60
H
18
TTT
0.001
3833.608
mse-gucc
53M
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