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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)
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Mass
✕
Maximum force
✕
Age
✕
Volume
✕
1
B
30
0.001
324.300
0.340
5y
1350.429
2
B
36
0.001
389.160
0.343
5y
1610.767
3
B
16
0.002
172.960
0.278
5y
1073.421
4
B
42
0.001
454.020
0.333
5y
1848.329
5
B
48
0.001
518.880
0.322
5y
2127.808
6
B
12
0.003
129.720
0.808
5y
799.518
7
B
22
0.001
237.820
0.323
5y
1455.555
8
B
22
0.001
237.820
0.543
5y
1454.769
9
B
42
0.001
454.020
0.270
5y
1865.752
10
B
48
0.001
518.880
0.231
5y
2119.239
11
B
54
0.001
583.740
0.258
5y
2392.389
12
B
18
0.002
194.580
0.292
5y
1181.800
13
B
54
0.001
583.740
0.277
5y
2379.258
14
B
60
0.001
648.600
0.286
5y
2646.235
15
B
24
0.001
259.440
0.244
5y
1562.841
16
B
30
0.001
324.300
0.279
5y
1323.935
17
B
36
0.001
389.160
0.252
5y
1585.469
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