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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 76-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
atom_E
✕
76
Au
72
Be
-222.247
-0.039
77
Au
72
B
-224.037
-0.349
78
Au
72
C
-224.356
-1.248
79
Au
72
N
-223.581
-3.124
80
Au
72
O
-223.229
-1.533
81
Au
72
F
-222.245
-0.424
82
Au
72
Ne
-218.548
-0.013
83
Au
72
Na
-221.145
-0.225
84
Au
72
Mg
-220.986
-0.004
85
AlAu
72
-222.861
-0.295
86
Au
72
Si
-223.955
-0.830
87
Au
72
P
-223.843
-1.888
88
Au
72
S
-222.907
-0.945
89
Au
72
Cl
-221.497
-0.243
90
Au
72
Ar
-218.552
-0.025
91
Au
72
H
-221.957
-1.117
92
Au
72
He
-218.530
0.002
93
Au
72
Li
-221.258
-0.299
94
Au
72
Be
-221.998
-0.039
95
Au
72
B
-224.163
-0.349
96
Au
72
C
-224.114
-1.248
97
Au
72
N
-223.914
-3.124
98
Au
72
O
-223.523
-1.533
99
Au
72
F
-222.402
-0.424
100
Au
72
Ne
-218.547
-0.013
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