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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 76-8 out of 8
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Au_rate
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)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
E
✕
Energy
✕
Mass
✕
Volume
✕
Si_rate
✕
Age
✕
76
Au
10
Si
4
vasp
0.237
-50.364
2082.006
1722.021
0.286
43M
77
Au
10
Si
4
vasp
0.236
-50.370
2082.006
1722.604
0.286
43M
78
Au
10
Si
4
vasp
0.236
-50.375
2082.006
1721.777
0.286
43M
79
Au
10
Si
4
vasp
0.236
-50.371
2082.006
1721.742
0.286
43M
80
Au
10
Si
4
vasp
0.236
-50.367
2082.006
1721.845
0.286
43M
81
Au
10
Si
4
vasp
0.237
-50.366
2082.006
1721.747
0.286
43M
82
Au
10
Si
4
vasp
0.236
-50.374
2082.006
1721.884
0.286
43M
83
Au
10
Si
4
vasp
0.236
-50.371
2082.006
1721.746
0.286
43M
84
Au
10
Si
4
vasp
0.237
-50.362
2082.006
1722.084
0.286
43M
85
Au
10
Si
4
vasp
0.237
-50.366
2082.006
1722.501
0.286
43M
86
Au
10
Si
4
vasp
0.236
-50.370
2082.006
1721.378
0.286
43M
87
Au
10
Si
4
vasp
0.236
-50.370
2082.006
1721.753
0.286
43M
88
Au
10
Si
4
vasp
0.237
-50.361
2082.006
1722.208
0.286
43M
89
Au
20
Si
8
vasp
0.233
-100.835
4164.011
3442.401
0.286
43M
90
Au
10
Si
6
vasp
0.303
-59.672
2138.176
1897.249
0.375
43M
91
Au
10
Si
6
vasp
0.303
-59.676
2138.176
1897.081
0.375
43M
92
Au
10
Si
6
vasp
0.303
-59.681
2138.176
1897.221
0.375
43M
93
Au
10
Si
6
vasp
0.303
-59.679
2138.176
1897.289
0.375
43M
94
Au
10
Si
6
vasp
0.303
-59.678
2138.176
1897.381
0.375
43M
95
Au
10
Si
6
vasp
0.303
-59.678
2138.176
1897.418
0.375
43M
96
Au
10
Si
6
vasp
0.303
-59.678
2138.176
1897.258
0.375
43M
97
Au
10
Si
6
vasp
0.303
-59.681
2138.176
1897.158
0.375
43M
98
Au
10
Si
6
vasp
0.303
-59.681
2138.176
1897.320
0.375
43M
99
Au
10
Si
6
vasp
0.303
-59.682
2138.176
1897.134
0.375
43M
100
Au
10
Si
6
vasp
0.303
-59.678
2138.176
1897.424
0.375
43M
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