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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 1-8 out of 8
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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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Charge
✕
Username
✕
Mass
✕
1
B
30
-186.489
0.000
hecc
324.300
2
B
36
-224.231
0.000
hecc
389.160
3
B
16
-99.359
0.000
hecc
172.960
4
B
42
-262.002
0.000
hecc
454.020
5
B
48
-299.763
0.000
hecc
518.880
6
B
12
-74.778
0.000
hecc
129.720
7
B
22
-137.168
0.000
hecc
237.820
8
B
22
-136.877
0.000
hecc
237.820
9
B
42
-262.074
0.000
hecc
454.020
10
B
48
-299.820
0.000
hecc
518.880
11
B
54
-337.609
0.000
hecc
583.740
12
B
18
-112.169
0.000
hecc
194.580
13
B
54
-337.635
0.000
hecc
583.740
14
B
60
-375.361
0.000
hecc
648.600
15
B
24
-149.943
0.000
hecc
259.440
16
B
30
-187.661
0.000
hecc
324.300
17
B
36
-225.498
0.000
hecc
389.160
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