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SAGAR
Database
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)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Charge
✕
Energy
✕
Maximum stress
✕
76
C
60
H
18
53M
0.000
-593.092
0.000
77
C
60
H
18
53M
0.000
-591.502
0.000
78
C
60
H
18
53M
0.000
-591.422
0.000
79
C
60
H
18
53M
0.000
-595.896
0.001
80
C
60
H
18
53M
0.000
-592.609
0.001
81
C
60
H
18
53M
0.000
-593.856
0.000
82
C
60
H
18
53M
0.000
-595.938
0.001
83
C
60
H
18
53M
0.000
-591.549
0.000
84
C
60
H
18
53M
0.000
-596.450
0.000
85
C
60
H
18
53M
0.000
-596.376
0.000
86
C
60
H
18
53M
0.000
-584.608
0.000
87
C
60
H
18
53M
0.000
-585.585
0.001
88
C
60
H
18
53M
0.000
-595.464
0.000
89
C
60
H
18
53M
0.000
-593.226
0.002
90
C
60
H
18
53M
0.000
-592.500
0.000
91
C
60
H
18
53M
0.000
-592.846
0.002
92
C
60
H
18
53M
0.000
-591.831
0.000
93
C
60
H
18
53M
0.000
-591.313
0.000
94
C
60
H
18
53M
0.000
-592.214
0.001
95
C
60
H
18
53M
0.000
-596.062
0.000
96
C
60
H
18
53M
0.000
-595.935
0.000
97
C
60
H
18
53M
0.000
-594.593
0.000
98
C
60
H
18
53M
0.000
-592.310
0.000
99
C
60
H
18
53M
0.000
-595.720
0.000
100
C
60
H
18
53M
0.000
-593.086
0.001
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