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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 101-31 out of 31
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Magnetic moment
✕
ads_site
✕
Mass
✕
Energy
✕
distance
✕
Volume
✕
Maximum force
✕
Number of atoms
✕
plane_index
✕
101
Au
72
Na
0.000
-0.000
1b
14204.583
-220.823
2.409
3649.858
0.009
73
110
102
Au
72
Mg
0.000
0.000
1b
14205.898
-220.273
1.938
3649.858
0.008
73
110
103
AlAu
72
0.000
-0.000
1b
14208.575
-222.069
1.701
3649.858
0.007
73
110
104
Au
72
Si
0.000
-0.000
1b
14209.678
-223.274
1.560
3649.858
0.006
73
110
105
Au
72
P
0.000
-0.003
1b
14212.567
-223.458
1.549
3649.858
0.009
73
110
106
Au
72
S
0.000
-0.000
1b
14213.653
-223.028
1.636
3649.858
0.007
73
110
107
Au
72
Cl
0.000
-0.000
1b
14217.043
-221.679
1.936
3649.858
0.009
73
110
108
Au
72
Ar
0.000
-0.000
1b
14221.541
-218.551
3.439
3649.858
0.007
73
110
109
Au
72
H
0.000
0.000
0t
14182.601
-221.776
1.599
3649.858
0.006
73
110
110
Au
72
He
0.000
0.000
0t
14185.596
-218.530
3.610
3649.858
0.008
73
110
111
Au
72
Li
0.000
-0.000
0t
14188.533
-221.011
2.237
3649.858
0.008
73
110
112
Au
72
Be
0.000
-0.004
0t
14190.605
-220.240
2.078
3649.858
0.006
73
110
113
Au
72
B
0.000
0.000
0t
14192.403
-221.920
1.927
3649.858
0.005
73
110
114
Au
72
C
0.000
0.001
0t
14193.604
-222.605
1.835
3649.858
0.006
73
110
115
Au
72
N
0.000
0.000
0t
14195.600
-222.623
1.836
3649.858
0.008
73
110
116
Au
72
O
0.000
-0.000
0t
14197.592
-222.603
1.889
3649.858
0.008
73
110
117
Au
72
F
0.000
0.000
0t
14200.591
-222.249
2.038
3649.858
0.007
73
110
118
Au
72
Ne
0.000
-0.000
0t
14201.773
-218.546
3.629
3649.858
0.009
73
110
119
Au
72
Na
0.000
-0.000
0t
14204.583
-220.649
2.544
3649.858
0.009
73
110
120
Au
72
Mg
0.000
0.000
0t
14205.898
-219.792
2.384
3649.858
0.009
73
110
121
AlAu
72
0.000
0.000
0t
14208.575
-221.476
2.395
3649.858
0.010
73
110
122
Au
72
Si
0.000
-0.000
0t
14209.678
-222.175
2.136
3649.858
0.006
73
110
123
Au
72
P
0.000
0.000
0t
14212.567
-222.119
2.139
3649.858
0.034
73
110
124
Au
72
S
0.000
-0.000
0t
14213.653
-221.946
2.212
3649.858
0.010
73
110
125
Au
72
Cl
0.000
-0.000
0t
14217.043
-221.439
2.331
3649.858
0.006
73
110
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