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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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Time since creation (age)
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
✕
B
30
-186.489
324.300
B
36
-224.231
389.160
B
16
-99.359
172.960
B
42
-262.002
454.020
B
48
-299.763
518.880
B
12
-74.778
129.720
B
22
-137.168
237.820
B
22
-136.877
237.820
B
42
-262.074
454.020
B
48
-299.820
518.880
B
54
-337.609
583.740
B
18
-112.169
194.580
B
54
-337.635
583.740
B
60
-375.361
648.600
B
24
-149.943
259.440
B
30
-187.661
324.300
B
36
-225.498
389.160
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