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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 76-100 out of 594
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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
plane_index
✕
Dipole_val
✕
atom_E
✕
str_E
✕
distance
✕
Mass
✕
Energy
✕
PBC
✕
76
Au
72
Be
73
110
-0.299
-0.039
-222.247
0.376
14190.605
-222.247
TTT
77
Au
72
B
73
110
0.021
-0.349
-224.037
0.004
14192.403
-224.037
TTT
78
Au
72
C
73
110
0.079
-1.248
-224.356
-0.057
14193.604
-224.356
TTT
79
Au
72
N
73
110
0.957
-3.124
-223.581
1.019
14195.600
-223.581
TTT
80
Au
72
O
73
110
1.357
-1.533
-223.229
1.128
14197.592
-223.229
TTT
81
Au
72
F
73
110
1.379
-0.424
-222.245
1.287
14200.591
-222.245
TTT
82
Au
72
Ne
73
110
-0.009
-0.013
-218.548
3.219
14201.773
-218.548
TTT
83
Au
72
Na
73
110
-3.991
-0.225
-221.145
1.783
14204.583
-221.145
TTT
84
Au
72
Mg
73
110
-2.085
-0.004
-220.986
1.048
14205.898
-220.986
TTT
85
AlAu
72
73
110
-0.667
-0.295
-222.861
0.555
14208.575
-222.861
TTT
86
Au
72
Si
73
110
-0.217
-0.830
-223.955
0.496
14209.678
-223.955
TTT
87
Au
72
P
73
110
-0.015
-1.888
-223.843
0.638
14212.567
-223.843
TTT
88
Au
72
S
73
110
0.997
-0.945
-222.907
1.456
14213.653
-222.907
TTT
89
Au
72
Cl
73
110
1.110
-0.243
-221.497
1.702
14217.043
-221.497
TTT
90
Au
72
Ar
73
110
-0.110
-0.025
-218.552
3.199
14221.541
-218.552
TTT
91
Au
72
H
73
110
0.080
-1.117
-221.957
1.011
14182.601
-221.957
TTT
92
Au
72
He
73
110
-0.023
0.002
-218.530
3.531
14185.596
-218.530
TTT
93
Au
72
Li
73
110
-4.421
-0.299
-221.258
2.014
14188.533
-221.258
TTT
94
Au
72
Be
73
110
-1.284
-0.039
-221.998
0.794
14190.605
-221.998
TTT
95
Au
72
B
73
110
-0.273
-0.349
-224.163
-1.286
14192.403
-224.163
TTT
96
Au
72
C
73
110
0.571
-1.248
-224.114
0.883
14193.604
-224.114
TTT
97
Au
72
N
73
110
1.173
-3.124
-223.914
1.085
14195.600
-223.914
TTT
98
Au
72
O
73
110
1.637
-1.533
-223.523
1.199
14197.592
-223.523
TTT
99
Au
72
F
73
110
1.741
-0.424
-222.402
1.545
14200.591
-222.402
TTT
100
Au
72
Ne
73
110
-0.015
-0.013
-218.547
3.558
14201.773
-218.547
TTT
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