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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 551-31 out of 31
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
distance
✕
Age
✕
ads_site
✕
atom_E
✕
str_E
✕
PBC
✕
Mass
✕
ads_E
✕
Dipole_val
✕
2.376
13M
3h
-0.225
-195.024
TTT
17285.869
-1.954
-4.502
2.025
13M
3h
-0.004
-194.556
TTT
17285.869
-1.707
-2.595
1.820
13M
3h
-0.295
-196.324
TTT
17285.869
-3.184
-1.006
1.670
13M
3h
-0.830
-197.777
TTT
17285.869
-4.102
0.043
1.593
13M
3h
-1.888
-198.547
TTT
17285.869
-3.815
0.624
1.602
13M
3h
-0.945
-198.308
TTT
17285.869
-4.518
0.764
1.841
13M
3h
-0.243
-196.481
TTT
17285.869
-3.393
0.388
3.920
13M
3h
-0.025
-192.878
TTT
17285.869
-0.008
-0.053
0.916
13M
1b
-1.120
-196.523
TTT
17285.869
-2.559
0.014
3.776
13M
1b
0.002
-192.846
TTT
17285.869
-0.003
-0.017
2.025
13M
1b
-0.299
-195.466
TTT
17285.869
-2.322
-3.370
1.308
13M
1b
-0.039
-195.474
TTT
17285.869
-2.589
-0.736
0.834
13M
1b
-0.349
-197.691
TTT
17285.869
-4.498
0.322
0.665
13M
1b
-1.250
-199.256
TTT
17285.869
-5.161
0.460
0.958
13M
1b
-3.120
-199.896
TTT
17285.869
-3.931
0.716
1.073
13M
1b
-1.530
-199.469
TTT
17285.869
-5.094
0.781
1.409
13M
1b
-0.424
-197.505
TTT
17285.869
-4.236
0.687
3.657
13M
1b
-0.013
-192.866
TTT
17285.869
-0.008
-0.008
2.384
13M
1b
-0.225
-195.018
TTT
17285.869
-1.948
-4.513
1.991
13M
1b
-0.004
-194.540
TTT
17285.869
-1.691
-2.577
1.820
13M
1b
-0.295
-196.341
TTT
17285.869
-3.201
-0.999
1.654
13M
1b
-0.830
-197.812
TTT
17285.869
-4.137
0.034
1.585
13M
1b
-1.890
-198.588
TTT
17285.869
-3.853
0.602
1.587
13M
1b
-0.945
-198.347
TTT
17285.869
-4.557
0.738
1.895
13M
1b
-0.243
-196.406
TTT
17285.869
-3.318
0.581
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