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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 1-25 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
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200
↓
ID
✕
Formula
✕
Energy
✕
Mass
✕
Username
✕
1
B
30
-186.489
324.300
hecc
2
B
36
-224.231
389.160
hecc
3
B
16
-99.359
172.960
hecc
4
B
42
-262.002
454.020
hecc
5
B
48
-299.763
518.880
hecc
6
B
12
-74.778
129.720
hecc
7
B
22
-137.168
237.820
hecc
8
B
22
-136.877
237.820
hecc
9
B
42
-262.074
454.020
hecc
10
B
48
-299.820
518.880
hecc
11
B
54
-337.609
583.740
hecc
12
B
18
-112.169
194.580
hecc
13
B
54
-337.635
583.740
hecc
14
B
60
-375.361
648.600
hecc
15
B
24
-149.943
259.440
hecc
16
B
30
-187.661
324.300
hecc
17
B
36
-225.498
389.160
hecc
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