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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 1-8 out of 8
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Au_rate
Net charge in unit cell (charge)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
E
✕
PBC
✕
Volume
✕
Age
✕
Energy
✕
Si_rate
✕
Maximum force
✕
Username
✕
Calculator
✕
0.236
TTT
1721.197
43M
-50.378
0.286
0.009
yangxb
vasp
0.235
TTT
1721.698
43M
-50.382
0.286
0.005
yangxb
vasp
0.236
TTT
1721.546
43M
-50.378
0.286
0.006
yangxb
vasp
0.236
TTT
1721.917
43M
-50.376
0.286
0.009
yangxb
vasp
0.235
TTT
1721.976
43M
-50.381
0.286
0.008
yangxb
vasp
0.235
TTT
1722.204
43M
-50.382
0.286
0.009
yangxb
vasp
0.236
TTT
1721.182
43M
-50.377
0.286
0.006
yangxb
vasp
0.236
TTT
1721.820
43M
-50.374
0.286
0.004
yangxb
vasp
0.236
TTT
1721.837
43M
-50.376
0.286
0.005
yangxb
vasp
0.236
TTT
1722.012
43M
-50.380
0.286
0.008
yangxb
vasp
0.236
TTT
1721.615
43M
-50.377
0.286
0.017
yangxb
vasp
0.236
TTT
1721.920
43M
-50.378
0.286
0.006
yangxb
vasp
0.236
TTT
1721.786
43M
-50.377
0.286
0.006
yangxb
vasp
0.236
TTT
1721.839
43M
-50.370
0.286
0.008
yangxb
vasp
0.236
TTT
1721.958
43M
-50.381
0.286
0.006
yangxb
vasp
0.236
TTT
1721.838
43M
-50.375
0.286
0.009
yangxb
vasp
0.236
TTT
1721.682
43M
-50.378
0.286
0.006
yangxb
vasp
0.236
TTT
1722.102
43M
-50.378
0.286
0.003
yangxb
vasp
0.236
TTT
1722.038
43M
-50.374
0.286
0.007
yangxb
vasp
0.236
TTT
1721.957
43M
-50.377
0.286
0.009
yangxb
vasp
0.235
TTT
1721.997
43M
-50.381
0.286
0.007
yangxb
vasp
0.236
TTT
1721.932
43M
-50.372
0.286
0.004
yangxb
vasp
0.236
TTT
1721.981
43M
-50.372
0.286
0.006
yangxb
vasp
0.236
TTT
1721.120
43M
-50.372
0.286
0.010
yangxb
vasp
0.236
TTT
1721.904
43M
-50.372
0.286
0.007
yangxb
vasp
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