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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
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
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-17 out of 17
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
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200
Formula
✕
Volume
✕
Mass
✕
Username
✕
Age
✕
B
30
1350.429
324.300
hecc
5y
B
36
1610.767
389.160
hecc
5y
B
16
1073.421
172.960
hecc
5y
B
42
1848.329
454.020
hecc
5y
B
48
2127.808
518.880
hecc
5y
B
12
799.518
129.720
hecc
5y
B
22
1455.555
237.820
hecc
5y
B
22
1454.769
237.820
hecc
5y
B
42
1865.752
454.020
hecc
5y
B
48
2119.239
518.880
hecc
5y
B
54
2392.389
583.740
hecc
5y
B
18
1181.800
194.580
hecc
5y
B
54
2379.258
583.740
hecc
5y
B
60
2646.235
648.600
hecc
5y
B
24
1562.841
259.440
hecc
5y
B
30
1323.935
324.300
hecc
5y
B
36
1585.469
389.160
hecc
5y
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