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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)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Energy
✕
Mass
✕
Age
✕
B
30
-186.489
324.300
5y
B
36
-224.231
389.160
5y
B
16
-99.359
172.960
5y
B
42
-262.002
454.020
5y
B
48
-299.763
518.880
5y
B
12
-74.778
129.720
5y
B
22
-137.168
237.820
5y
B
22
-136.877
237.820
5y
B
42
-262.074
454.020
5y
B
48
-299.820
518.880
5y
B
54
-337.609
583.740
5y
B
18
-112.169
194.580
5y
B
54
-337.635
583.740
5y
B
60
-375.361
648.600
5y
B
24
-149.943
259.440
5y
B
30
-187.661
324.300
5y
B
36
-225.498
389.160
5y
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