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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
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
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 551-8 out of 8
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last_column file
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ads_site
ASE-calculator name (calculator)
distance
Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Rows: 25
10
25
50
100
200
Age
✕
Maximum force
✕
atom_E
✕
str_E
✕
ads_E
✕
Maximum stress
✕
PBC
✕
Username
✕
Charge
✕
Dipole_val
✕
Volume
✕
Mass
✕
13M
0.009
-0.225
-195.024
-1.954
0.008
TTT
hecc
0.000
-4.502
1730.483
17285.869
13M
0.005
-0.004
-194.556
-1.707
0.007
TTT
hecc
0.000
-2.595
1730.483
17285.869
13M
0.008
-0.295
-196.324
-3.184
0.007
TTT
hecc
0.000
-1.006
1730.483
17285.869
13M
0.009
-0.830
-197.777
-4.102
0.006
TTT
hecc
0.000
0.043
1730.483
17285.869
13M
0.004
-1.888
-198.547
-3.815
0.006
TTT
hecc
0.000
0.624
1730.483
17285.869
13M
0.009
-0.945
-198.308
-4.518
0.006
TTT
hecc
0.000
0.764
1730.483
17285.869
13M
0.009
-0.243
-196.481
-3.393
0.006
TTT
hecc
0.000
0.388
1730.483
17285.869
13M
0.009
-0.025
-192.878
-0.008
0.007
TTT
hecc
0.000
-0.053
1730.483
17285.869
13M
0.006
-1.120
-196.523
-2.559
0.007
TTT
hecc
0.000
0.014
1730.483
17285.869
13M
0.006
0.002
-192.846
-0.003
0.007
TTT
hecc
0.000
-0.017
1730.483
17285.869
13M
0.007
-0.299
-195.466
-2.322
0.008
TTT
hecc
0.000
-3.370
1730.483
17285.869
13M
0.009
-0.039
-195.474
-2.589
0.008
TTT
hecc
0.000
-0.736
1730.483
17285.869
13M
0.008
-0.349
-197.691
-4.498
0.008
TTT
hecc
0.000
0.322
1730.483
17285.869
13M
0.010
-1.250
-199.256
-5.161
0.008
TTT
hecc
0.000
0.460
1730.483
17285.869
13M
0.008
-3.120
-199.896
-3.931
0.005
TTT
hecc
0.000
0.716
1730.483
17285.869
13M
0.007
-1.530
-199.469
-5.094
0.005
TTT
hecc
0.000
0.781
1730.483
17285.869
13M
0.009
-0.424
-197.505
-4.236
0.006
TTT
hecc
0.000
0.687
1730.483
17285.869
13M
0.007
-0.013
-192.866
-0.008
0.007
TTT
hecc
0.000
-0.008
1730.483
17285.869
13M
0.006
-0.225
-195.018
-1.948
0.008
TTT
hecc
0.000
-4.513
1730.483
17285.869
13M
0.010
-0.004
-194.540
-1.691
0.008
TTT
hecc
0.000
-2.577
1730.483
17285.869
13M
0.010
-0.295
-196.341
-3.201
0.007
TTT
hecc
0.000
-0.999
1730.483
17285.869
13M
0.010
-0.830
-197.812
-4.137
0.006
TTT
hecc
0.000
0.034
1730.483
17285.869
13M
0.006
-1.890
-198.588
-3.853
0.006
TTT
hecc
0.000
0.602
1730.483
17285.869
13M
0.008
-0.945
-198.347
-4.557
0.005
TTT
hecc
0.000
0.738
1730.483
17285.869
13M
0.011
-0.243
-196.406
-3.318
0.006
TTT
hecc
0.000
0.581
1730.483
17285.869
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