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MATLAB-code
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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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Maximum stress
✕
Magnetic moment
✕
Energy
✕
Maximum force
✕
Mass
✕
101
Au
72
Na
0.000
0.014
-0.000
-220.823
0.009
14204.583
102
Au
72
Mg
0.000
0.012
0.000
-220.273
0.008
14205.898
103
AlAu
72
0.000
0.012
-0.000
-222.069
0.007
14208.575
104
Au
72
Si
0.000
0.012
-0.000
-223.274
0.006
14209.678
105
Au
72
P
0.000
0.013
-0.003
-223.458
0.009
14212.567
106
Au
72
S
0.000
0.013
-0.000
-223.028
0.007
14213.653
107
Au
72
Cl
0.000
0.013
-0.000
-221.679
0.009
14217.043
108
Au
72
Ar
0.000
0.013
-0.000
-218.551
0.007
14221.541
109
Au
72
H
0.000
0.013
0.000
-221.776
0.006
14182.601
110
Au
72
He
0.000
0.013
0.000
-218.530
0.008
14185.596
111
Au
72
Li
0.000
0.014
-0.000
-221.011
0.008
14188.533
112
Au
72
Be
0.000
0.013
-0.004
-220.240
0.006
14190.605
113
Au
72
B
0.000
0.013
0.000
-221.920
0.005
14192.403
114
Au
72
C
0.000
0.013
0.001
-222.605
0.006
14193.604
115
Au
72
N
0.000
0.013
0.000
-222.623
0.008
14195.600
116
Au
72
O
0.000
0.013
-0.000
-222.603
0.008
14197.592
117
Au
72
F
0.000
0.012
0.000
-222.249
0.007
14200.591
118
Au
72
Ne
0.000
0.013
-0.000
-218.546
0.009
14201.773
119
Au
72
Na
0.000
0.014
-0.000
-220.649
0.009
14204.583
120
Au
72
Mg
0.000
0.013
0.000
-219.792
0.009
14205.898
121
AlAu
72
0.000
0.014
0.000
-221.476
0.010
14208.575
122
Au
72
Si
0.000
0.014
-0.000
-222.175
0.006
14209.678
123
Au
72
P
0.000
0.013
0.000
-222.119
0.034
14212.567
124
Au
72
S
0.000
0.013
-0.000
-221.946
0.010
14213.653
125
Au
72
Cl
0.000
0.012
-0.000
-221.439
0.006
14217.043
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