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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 101-125 out of 594
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
slab_E
✕
str_E
✕
Dipole_val
✕
Volume
✕
101
-218.527
-220.823
-6.067
3649.858
102
-218.527
-220.273
-3.492
3649.858
103
-218.527
-222.069
-1.522
3649.858
104
-218.527
-223.274
-0.561
3649.858
105
-218.527
-223.458
0.405
3649.858
106
-218.527
-223.028
1.306
3649.858
107
-218.527
-221.679
1.286
3649.858
108
-218.527
-218.551
-0.163
3649.858
109
-218.527
-221.776
0.312
3649.858
110
-218.527
-218.530
-0.024
3649.858
111
-218.527
-221.011
-5.675
3649.858
112
-218.527
-220.240
-1.886
3649.858
113
-218.527
-221.920
0.023
3649.858
114
-218.527
-222.605
0.775
3649.858
115
-218.527
-222.623
1.821
3649.858
116
-218.527
-222.603
2.735
3649.858
117
-218.527
-222.249
2.894
3649.858
118
-218.527
-218.546
-0.020
3649.858
119
-218.527
-220.649
-6.877
3649.858
120
-218.527
-219.792
-3.881
3649.858
121
-218.527
-221.476
-2.381
3649.858
122
-218.527
-222.175
-1.395
3649.858
123
-218.527
-222.119
0.382
3649.858
124
-218.527
-221.946
2.053
3649.858
125
-218.527
-221.439
2.575
3649.858
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