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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)
Maximum force (fmax)
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
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200
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ID
✕
Formula
✕
Charge
✕
Mass
✕
Energy
✕
1
B
30
0.000
324.300
-186.489
2
B
36
0.000
389.160
-224.231
3
B
16
0.000
172.960
-99.359
4
B
42
0.000
454.020
-262.002
5
B
48
0.000
518.880
-299.763
6
B
12
0.000
129.720
-74.778
7
B
22
0.000
237.820
-137.168
8
B
22
0.000
237.820
-136.877
9
B
42
0.000
454.020
-262.074
10
B
48
0.000
518.880
-299.820
11
B
54
0.000
583.740
-337.609
12
B
18
0.000
194.580
-112.169
13
B
54
0.000
583.740
-337.635
14
B
60
0.000
648.600
-375.361
15
B
24
0.000
259.440
-149.943
16
B
30
0.000
324.300
-187.661
17
B
36
0.000
389.160
-225.498
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