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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 76-100 out of 594
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VASP file
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Dipole_val
ads_site
Time since creation (age)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Energy
✕
Calculator
✕
ads_E
✕
Volume
✕
76
Au
72
Be
-0.039
-222.247
vasp
-3.681
3649.858
77
Au
72
B
-0.349
-224.037
vasp
-5.161
3649.858
78
Au
72
C
-1.248
-224.356
vasp
-4.581
3649.858
79
Au
72
N
-3.124
-223.581
vasp
-1.930
3649.858
80
Au
72
O
-1.533
-223.229
vasp
-3.169
3649.858
81
Au
72
F
-0.424
-222.245
vasp
-3.294
3649.858
82
Au
72
Ne
-0.013
-218.548
vasp
-0.009
3649.858
83
Au
72
Na
-0.225
-221.145
vasp
-2.393
3649.858
84
Au
72
Mg
-0.004
-220.986
vasp
-2.455
3649.858
85
AlAu
72
-0.295
-222.861
vasp
-4.039
3649.858
86
Au
72
Si
-0.830
-223.955
vasp
-4.598
3649.858
87
Au
72
P
-1.888
-223.843
vasp
-3.429
3649.858
88
Au
72
S
-0.945
-222.907
vasp
-3.435
3649.858
89
Au
72
Cl
-0.243
-221.497
vasp
-2.727
3649.858
90
Au
72
Ar
-0.025
-218.552
vasp
0.000
3649.858
91
Au
72
H
-1.117
-221.957
vasp
-2.313
3649.858
92
Au
72
He
0.002
-218.530
vasp
-0.005
3649.858
93
Au
72
Li
-0.299
-221.258
vasp
-2.432
3649.858
94
Au
72
Be
-0.039
-221.998
vasp
-3.432
3649.858
95
Au
72
B
-0.349
-224.163
vasp
-5.288
3649.858
96
Au
72
C
-1.248
-224.114
vasp
-4.339
3649.858
97
Au
72
N
-3.124
-223.914
vasp
-2.263
3649.858
98
Au
72
O
-1.533
-223.523
vasp
-3.463
3649.858
99
Au
72
F
-0.424
-222.402
vasp
-3.451
3649.858
100
Au
72
Ne
-0.013
-218.547
vasp
-0.007
3649.858
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