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SAGAR
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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
gap
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
smax
Maximum stress on unit cell
eV/Ang
3
symmetry_op_number
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
symmetry_op_number
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Volume
✕
Energy
✕
Username
✕
1
BC
58
N
0.000
8000.000
-527.448
hecc
2
BC
58
N
0.000
8000.000
-527.502
hecc
3
BC
58
N
0.000
8000.000
-528.287
hecc
4
BC
58
N
0.000
8000.000
-528.667
hecc
5
BC
58
N
0.000
8000.000
-527.428
hecc
6
BC
58
N
0.000
8000.000
-527.178
hecc
7
BC
58
N
0.000
8000.000
-527.244
hecc
8
BC
58
N
0.000
8000.000
-527.274
hecc
9
BC
58
N
0.000
8000.000
-527.248
hecc
10
BC
58
N
0.000
8000.000
-527.329
hecc
11
BC
58
N
0.000
8000.000
-527.099
hecc
12
BC
58
N
0.000
8000.000
-527.015
hecc
13
BC
58
N
0.000
8000.000
-527.133
hecc
14
BC
58
N
0.000
8000.000
-527.167
hecc
15
BC
58
N
0.000
8000.000
-526.968
hecc
16
BC
58
N
0.000
8000.000
-527.191
hecc
17
BC
58
N
0.000
8000.000
-527.246
hecc
18
BC
58
N
0.000
8000.000
-527.002
hecc
19
BC
58
N
0.000
8000.000
-527.048
hecc
20
BC
58
N
0.000
8000.000
-526.957
hecc
21
BC
58
N
0.000
8000.000
-527.048
hecc
22
BC
58
N
0.000
8000.000
-526.981
hecc
23
BC
58
N
0.000
8000.000
-526.933
hecc
24
BC
58
N
0.000
8000.000
-527.088
hecc
25
BC
58
N
0.000
8000.000
-526.905
hecc
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