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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 501-525 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
distance
✕
Energy
✕
Number of atoms
✕
PBC
✕
Mass
✕
atom_E
✕
Cu
72
P
0.877
-258.140
73
TTT
4606.286
-1.888
Cu
72
S
0.983
-257.602
73
TTT
4607.372
-0.945
Cu
72
Cl
1.583
-255.817
73
TTT
4610.762
-0.243
Cu
72
Ar
3.561
-252.163
73
TTT
4615.260
-0.025
Cu
72
H
1.515
-255.116
73
TTT
4576.320
-1.117
Cu
72
He
3.582
-252.122
73
TTT
4579.315
0.002
Cu
72
Li
2.095
-254.178
73
TTT
4582.252
-0.299
BeCu
72
1.719
-253.474
73
TTT
4584.324
-0.039
Cu
72
B
1.699
-255.137
73
TTT
4586.122
-0.349
Cu
72
C
1.526
-256.266
73
TTT
4587.323
-1.248
Cu
72
N
1.504
-256.842
73
TTT
4589.319
-3.124
Cu
72
O
1.636
-257.085
73
TTT
4591.311
-1.533
Cu
72
F
1.828
-256.591
73
TTT
4594.310
-0.424
Cu
72
Ne
3.441
-252.138
73
TTT
4595.492
-0.013
Cu
72
Na
2.422
-253.859
73
TTT
4598.302
-0.225
Cu
72
Mg
2.196
-253.063
73
TTT
4599.617
-0.004
AlCu
72
2.110
-254.732
73
TTT
4602.294
-0.295
Cu
72
Si
1.718
-255.804
73
TTT
4603.397
-0.830
Cu
72
P
1.495
-256.307
73
TTT
4606.286
-1.888
Cu
72
S
1.748
-256.293
73
TTT
4607.372
-0.945
Cu
72
Cl
2.147
-255.574
73
TTT
4610.762
-0.243
Cu
72
Ar
3.547
-252.148
73
TTT
4615.260
-0.025
Cu
54
H
0.915
-196.524
55
TTT
3432.492
-1.120
Cu
54
He
3.701
-192.846
55
TTT
3435.487
0.002
Cu
54
Li
2.029
-195.478
55
TTT
3438.424
-0.299
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