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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
PBC
✕
Username
✕
Age
✕
76
C
60
H
18
-593.092
TTT
mse-gucc
53M
77
C
60
H
18
-591.502
TTT
mse-gucc
53M
78
C
60
H
18
-591.422
TTT
mse-gucc
53M
79
C
60
H
18
-595.896
TTT
mse-gucc
53M
80
C
60
H
18
-592.609
TTT
mse-gucc
53M
81
C
60
H
18
-593.856
TTT
mse-gucc
53M
82
C
60
H
18
-595.938
TTT
mse-gucc
53M
83
C
60
H
18
-591.549
TTT
mse-gucc
53M
84
C
60
H
18
-596.450
TTT
mse-gucc
53M
85
C
60
H
18
-596.376
TTT
mse-gucc
53M
86
C
60
H
18
-584.608
TTT
mse-gucc
53M
87
C
60
H
18
-585.585
TTT
mse-gucc
53M
88
C
60
H
18
-595.464
TTT
mse-gucc
53M
89
C
60
H
18
-593.226
TTT
mse-gucc
53M
90
C
60
H
18
-592.500
TTT
mse-gucc
53M
91
C
60
H
18
-592.846
TTT
mse-gucc
53M
92
C
60
H
18
-591.831
TTT
mse-gucc
53M
93
C
60
H
18
-591.313
TTT
mse-gucc
53M
94
C
60
H
18
-592.214
TTT
mse-gucc
53M
95
C
60
H
18
-596.062
TTT
mse-gucc
53M
96
C
60
H
18
-595.935
TTT
mse-gucc
53M
97
C
60
H
18
-594.593
TTT
mse-gucc
53M
98
C
60
H
18
-592.310
TTT
mse-gucc
53M
99
C
60
H
18
-595.720
TTT
mse-gucc
53M
100
C
60
H
18
-593.086
TTT
mse-gucc
53M
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