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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 526-8 out of 8
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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
0.010
-0.039
-195.504
-2.619
0.008
TTT
hecc
0.000
-0.793
1730.483
17285.869
13M
0.005
-0.349
-197.683
-4.490
0.006
TTT
hecc
0.000
0.375
1730.483
17285.869
13M
0.009
-1.250
-199.306
-5.211
0.006
TTT
hecc
0.000
0.645
1730.483
17285.869
13M
0.005
-3.120
-199.897
-3.932
0.005
TTT
hecc
0.000
0.716
1730.483
17285.869
13M
0.013
-1.530
-199.470
-5.095
0.005
TTT
hecc
0.000
0.779
1730.483
17285.869
13M
0.010
-0.424
-197.506
-4.237
0.006
TTT
hecc
0.000
0.691
1730.483
17285.869
13M
0.010
-0.013
-192.866
-0.008
0.007
TTT
hecc
0.000
-0.008
1730.483
17285.869
13M
0.006
-0.225
-195.024
-1.954
0.008
TTT
hecc
0.000
-4.509
1730.483
17285.869
13M
0.008
-0.004
-194.558
-1.709
0.007
TTT
hecc
0.000
-2.586
1730.483
17285.869
13M
0.008
-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
0.033
1730.483
17285.869
13M
0.010
-1.890
-198.589
-3.854
0.006
TTT
hecc
0.000
0.599
1730.483
17285.869
13M
0.008
-0.945
-198.348
-4.558
0.006
TTT
hecc
0.000
0.730
1730.483
17285.869
13M
0.009
-0.243
-196.487
-3.399
0.006
TTT
hecc
0.000
0.342
1730.483
17285.869
13M
0.011
-0.025
-192.878
-0.007
0.007
TTT
hecc
0.000
-0.060
1730.483
17285.869
13M
0.009
-1.117
-196.520
-2.558
0.007
TTT
hecc
0.000
0.018
1730.483
17285.869
13M
0.009
0.002
-192.846
-0.003
0.007
TTT
hecc
0.000
-0.018
1730.483
17285.869
13M
0.010
-0.299
-195.476
-2.332
0.008
TTT
hecc
0.000
-3.363
1730.483
17285.869
13M
0.010
-0.039
-195.497
-2.613
0.007
TTT
hecc
0.000
-0.802
1730.483
17285.869
13M
0.005
-0.349
-197.667
-4.474
0.006
TTT
hecc
0.000
0.352
1730.483
17285.869
13M
0.009
-1.248
-199.261
-5.168
0.005
TTT
hecc
0.000
0.620
1730.483
17285.869
13M
0.009
-3.124
-199.816
-3.847
0.005
TTT
hecc
0.000
0.718
1730.483
17285.869
13M
0.010
-1.533
-199.380
-5.003
0.006
TTT
hecc
0.000
0.820
1730.483
17285.869
13M
0.010
-0.424
-197.474
-4.205
0.006
TTT
hecc
0.000
0.747
1730.483
17285.869
13M
0.010
-0.013
-192.866
-0.008
0.007
TTT
hecc
0.000
-0.010
1730.483
17285.869
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