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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 76-31 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
✕
0.376
13M
3b
-0.039
-222.247
TTT
17285.869
-3.681
-0.299
0.004
13M
3b
-0.349
-224.037
TTT
17285.869
-5.161
0.021
-0.057
13M
3b
-1.248
-224.356
TTT
17285.869
-4.581
0.079
1.019
13M
3b
-3.124
-223.581
TTT
17285.869
-1.930
0.957
1.128
13M
3b
-1.533
-223.229
TTT
17285.869
-3.169
1.357
1.287
13M
3b
-0.424
-222.245
TTT
17285.869
-3.294
1.379
3.219
13M
3b
-0.013
-218.548
TTT
17285.869
-0.009
-0.009
1.783
13M
3b
-0.225
-221.145
TTT
17285.869
-2.393
-3.991
1.048
13M
3b
-0.004
-220.986
TTT
17285.869
-2.455
-2.085
0.555
13M
3b
-0.295
-222.861
TTT
17285.869
-4.039
-0.667
0.496
13M
3b
-0.830
-223.955
TTT
17285.869
-4.598
-0.217
0.638
13M
3b
-1.888
-223.843
TTT
17285.869
-3.429
-0.015
1.456
13M
3b
-0.945
-222.907
TTT
17285.869
-3.435
0.997
1.702
13M
3b
-0.243
-221.497
TTT
17285.869
-2.727
1.110
3.199
13M
3b
-0.025
-218.552
TTT
17285.869
0.000
-0.110
1.011
13M
1b
-1.117
-221.957
TTT
17285.869
-2.313
0.080
3.531
13M
1b
0.002
-218.530
TTT
17285.869
-0.005
-0.023
2.014
13M
1b
-0.299
-221.258
TTT
17285.869
-2.432
-4.421
0.794
13M
1b
-0.039
-221.998
TTT
17285.869
-3.432
-1.284
-1.286
13M
1b
-0.349
-224.163
TTT
17285.869
-5.288
-0.273
0.883
13M
1b
-1.248
-224.114
TTT
17285.869
-4.339
0.571
1.085
13M
1b
-3.124
-223.914
TTT
17285.869
-2.263
1.173
1.199
13M
1b
-1.533
-223.523
TTT
17285.869
-3.463
1.637
1.545
13M
1b
-0.424
-222.402
TTT
17285.869
-3.451
1.741
3.558
13M
1b
-0.013
-218.547
TTT
17285.869
-0.007
-0.015
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