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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 101-8 out of 8
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Dipole_val
ads_site
atom_E
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Energy
✕
Maximum stress
✕
Age
✕
Volume
✕
plane_index
✕
ads_E
✕
Calculator
✕
101
-220.823
0.014
13M
3649.858
110
-2.072
vasp
102
-220.273
0.012
13M
3649.858
110
-1.742
vasp
103
-222.069
0.012
13M
3649.858
110
-3.248
vasp
104
-223.274
0.012
13M
3649.858
110
-3.917
vasp
105
-223.458
0.013
13M
3649.858
110
-3.043
vasp
106
-223.028
0.013
13M
3649.858
110
-3.556
vasp
107
-221.679
0.013
13M
3649.858
110
-2.909
vasp
108
-218.551
0.013
13M
3649.858
110
0.002
vasp
109
-221.776
0.013
13M
3649.858
110
-2.132
vasp
110
-218.530
0.013
13M
3649.858
110
-0.005
vasp
111
-221.011
0.014
13M
3649.858
110
-2.185
vasp
112
-220.240
0.013
13M
3649.858
110
-1.673
vasp
113
-221.920
0.013
13M
3649.858
110
-3.045
vasp
114
-222.605
0.013
13M
3649.858
110
-2.830
vasp
115
-222.623
0.013
13M
3649.858
110
-0.972
vasp
116
-222.603
0.013
13M
3649.858
110
-2.543
vasp
117
-222.249
0.012
13M
3649.858
110
-3.298
vasp
118
-218.546
0.013
13M
3649.858
110
-0.007
vasp
119
-220.649
0.014
13M
3649.858
110
-1.897
vasp
120
-219.792
0.013
13M
3649.858
110
-1.261
vasp
121
-221.476
0.014
13M
3649.858
110
-2.655
vasp
122
-222.175
0.014
13M
3649.858
110
-2.818
vasp
123
-222.119
0.013
13M
3649.858
110
-1.704
vasp
124
-221.946
0.013
13M
3649.858
110
-2.475
vasp
125
-221.439
0.012
13M
3649.858
110
-2.669
vasp
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