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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 201-8 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
✕
0.292
TTT
1443.212
43M
-43.782
0.333
0.024
yangxb
vasp
0.294
TTT
1438.324
43M
-43.757
0.333
0.009
yangxb
vasp
0.292
TTT
1444.461
43M
-43.775
0.333
0.020
yangxb
vasp
0.244
TTT
1427.043
43M
-44.350
0.333
0.021
yangxb
vasp
0.295
TTT
1438.335
43M
-43.745
0.333
0.008
yangxb
vasp
0.245
TTT
1427.795
43M
-44.346
0.333
0.023
yangxb
vasp
0.245
TTT
1427.022
43M
-44.347
0.333
0.015
yangxb
vasp
0.245
TTT
1422.997
43M
-44.340
0.333
0.006
yangxb
vasp
0.292
TTT
1443.172
43M
-43.781
0.333
0.008
yangxb
vasp
0.294
TTT
1438.695
43M
-43.753
0.333
0.007
yangxb
vasp
0.244
TTT
1426.272
43M
-44.356
0.333
0.007
yangxb
vasp
0.245
TTT
1426.179
43M
-44.346
0.333
0.014
yangxb
vasp
0.274
TTT
1441.052
43M
-43.990
0.333
0.016
yangxb
vasp
0.294
TTT
1438.513
43M
-43.752
0.333
0.006
yangxb
vasp
0.244
TTT
1426.469
43M
-44.350
0.333
0.018
yangxb
vasp
0.291
TTT
1443.445
43M
-43.788
0.333
0.008
yangxb
vasp
0.294
TTT
1438.125
43M
-43.754
0.333
0.006
yangxb
vasp
0.245
TTT
1425.373
43M
-44.338
0.333
0.007
yangxb
vasp
0.245
TTT
1426.636
43M
-44.344
0.333
0.023
yangxb
vasp
0.294
TTT
1438.222
43M
-43.750
0.333
0.008
yangxb
vasp
0.246
TTT
1422.899
43M
-44.332
0.333
0.010
yangxb
vasp
0.245
TTT
1422.627
43M
-44.337
0.333
0.035
yangxb
vasp
0.244
TTT
1426.396
43M
-44.348
0.333
0.009
yangxb
vasp
0.295
TTT
1438.343
43M
-43.746
0.333
0.008
yangxb
vasp
0.291
TTT
1443.553
43M
-43.784
0.333
0.041
yangxb
vasp
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