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ASE database
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Au_rate
E
Si_rate
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 26-50 out of 2180
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Au_rate
E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Si_rate
✕
PBC
✕
Mass
✕
Username
✕
Age
✕
Energy
✕
Number of atoms
✕
26
Au
10
Si
4
1721.431
0.286
TTT
2082.006
yangxb
43M
-50.373
14
27
Au
10
Si
4
1721.907
0.286
TTT
2082.006
yangxb
43M
-50.380
14
28
Au
10
Si
4
1721.764
0.286
TTT
2082.006
yangxb
43M
-50.378
14
29
Au
10
Si
4
1721.743
0.286
TTT
2082.006
yangxb
43M
-50.370
14
30
Au
10
Si
4
1721.783
0.286
TTT
2082.006
yangxb
43M
-50.379
14
31
Au
10
Si
4
1721.196
0.286
TTT
2082.006
yangxb
43M
-50.380
14
32
Au
10
Si
4
1721.686
0.286
TTT
2082.006
yangxb
43M
-50.383
14
33
Au
10
Si
4
1721.952
0.286
TTT
2082.006
yangxb
43M
-50.372
14
34
Au
10
Si
4
1722.454
0.286
TTT
2082.006
yangxb
43M
-50.365
14
35
Au
10
Si
4
1722.269
0.286
TTT
2082.006
yangxb
43M
-50.370
14
36
Au
10
Si
4
1722.023
0.286
TTT
2082.006
yangxb
43M
-50.375
14
37
Au
10
Si
4
1721.960
0.286
TTT
2082.006
yangxb
43M
-50.371
14
38
Au
10
Si
4
1721.867
0.286
TTT
2082.006
yangxb
43M
-50.378
14
39
Au
10
Si
4
1721.952
0.286
TTT
2082.006
yangxb
43M
-50.380
14
40
Au
10
Si
4
1721.748
0.286
TTT
2082.006
yangxb
43M
-50.379
14
41
Au
10
Si
4
1721.747
0.286
TTT
2082.006
yangxb
43M
-50.380
14
42
Au
10
Si
4
1722.174
0.286
TTT
2082.006
yangxb
43M
-50.381
14
43
Au
10
Si
4
1721.793
0.286
TTT
2082.006
yangxb
43M
-50.378
14
44
Au
10
Si
4
1722.066
0.286
TTT
2082.006
yangxb
43M
-50.365
14
45
Au
10
Si
4
1721.811
0.286
TTT
2082.006
yangxb
43M
-50.382
14
46
Au
10
Si
4
1721.955
0.286
TTT
2082.006
yangxb
43M
-50.373
14
47
Au
10
Si
4
1721.958
0.286
TTT
2082.006
yangxb
43M
-50.376
14
48
Au
10
Si
4
1721.958
0.286
TTT
2082.006
yangxb
43M
-50.381
14
49
Au
10
Si
4
1721.802
0.286
TTT
2082.006
yangxb
43M
-50.377
14
50
Au
10
Si
4
1721.991
0.286
TTT
2082.006
yangxb
43M
-50.373
14
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