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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 1-25 out of 31
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Time since creation (age)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
symmetry_op_number
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Volume
✕
Charge
✕
Number of atoms
✕
Energy
✕
Calculator
✕
1
BC
58
N
8000.000
0.000
60
-527.448
unknown
2
BC
58
N
8000.000
0.000
60
-527.502
unknown
3
BC
58
N
8000.000
0.000
60
-528.287
unknown
4
BC
58
N
8000.000
0.000
60
-528.667
unknown
5
BC
58
N
8000.000
0.000
60
-527.428
unknown
6
BC
58
N
8000.000
0.000
60
-527.178
unknown
7
BC
58
N
8000.000
0.000
60
-527.244
unknown
8
BC
58
N
8000.000
0.000
60
-527.274
unknown
9
BC
58
N
8000.000
0.000
60
-527.248
unknown
10
BC
58
N
8000.000
0.000
60
-527.329
unknown
11
BC
58
N
8000.000
0.000
60
-527.099
unknown
12
BC
58
N
8000.000
0.000
60
-527.015
unknown
13
BC
58
N
8000.000
0.000
60
-527.133
unknown
14
BC
58
N
8000.000
0.000
60
-527.167
unknown
15
BC
58
N
8000.000
0.000
60
-526.968
unknown
16
BC
58
N
8000.000
0.000
60
-527.191
unknown
17
BC
58
N
8000.000
0.000
60
-527.246
unknown
18
BC
58
N
8000.000
0.000
60
-527.002
unknown
19
BC
58
N
8000.000
0.000
60
-527.048
unknown
20
BC
58
N
8000.000
0.000
60
-526.957
unknown
21
BC
58
N
8000.000
0.000
60
-527.048
unknown
22
BC
58
N
8000.000
0.000
60
-526.981
unknown
23
BC
58
N
8000.000
0.000
60
-526.933
unknown
24
BC
58
N
8000.000
0.000
60
-527.088
unknown
25
BC
58
N
8000.000
0.000
60
-526.905
unknown
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