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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 201-225 out of 594
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
atom_E
✕
Volume
✕
Age
✕
Maximum stress
✕
PBC
✕
Mass
✕
Energy
✕
201
-0.299
2570.088
15M
0.005
TTT
17285.869
-141.268
202
-0.039
2570.088
15M
0.004
TTT
17285.869
-141.600
203
-0.349
2570.088
15M
0.005
TTT
17285.869
-143.635
204
-1.248
2570.088
15M
0.005
TTT
17285.869
-144.528
205
-3.124
2570.088
15M
0.005
TTT
17285.869
-144.757
206
-1.533
2570.088
15M
0.006
TTT
17285.869
-144.641
207
-0.424
2570.088
15M
0.006
TTT
17285.869
-143.431
208
-0.013
2570.088
15M
0.006
TTT
17285.869
-138.975
209
-0.225
2570.088
15M
0.005
TTT
17285.869
-140.794
210
-0.004
2570.088
15M
0.005
TTT
17285.869
-140.362
211
-0.295
2570.088
15M
0.005
TTT
17285.869
-142.197
212
-0.830
2570.088
15M
0.005
TTT
17285.869
-143.643
213
-1.888
2570.088
15M
0.005
TTT
17285.869
-144.265
214
-0.945
2570.088
15M
0.006
TTT
17285.869
-143.997
215
-0.243
2570.088
15M
0.005
TTT
17285.869
-142.422
216
-0.025
2570.088
15M
0.006
TTT
17285.869
-138.967
217
-1.117
2570.088
15M
0.006
TTT
17285.869
-142.027
218
0.002
2570.088
15M
0.006
TTT
17285.869
-138.957
219
-0.299
2570.088
15M
0.005
TTT
17285.869
-141.018
220
-0.039
2570.088
15M
0.006
TTT
17285.869
-140.588
221
-0.349
2570.088
15M
0.006
TTT
17285.869
-142.237
222
-1.248
2570.088
15M
0.006
TTT
17285.869
-143.250
223
-3.124
2570.088
15M
0.006
TTT
17285.869
-143.712
224
-1.533
2570.088
15M
0.006
TTT
17285.869
-143.909
225
-0.424
2570.088
15M
0.005
TTT
17285.869
-143.304
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