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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 517
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last_column file
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
Dipole_val
✕
PBC
✕
Username
✕
Energy
✕
76
Au
72
Be
0.376
-0.299
TTT
hecc
-222.247
77
Au
72
B
0.004
0.021
TTT
hecc
-224.037
78
Au
72
C
-0.057
0.079
TTT
hecc
-224.356
79
Au
72
N
1.019
0.957
TTT
hecc
-223.581
80
Au
72
O
1.128
1.357
TTT
hecc
-223.229
81
Au
72
F
1.287
1.379
TTT
hecc
-222.245
82
Au
72
Ne
3.219
-0.009
TTT
hecc
-218.548
83
Au
72
Na
1.783
-3.991
TTT
hecc
-221.145
84
Au
72
Mg
1.048
-2.085
TTT
hecc
-220.986
85
AlAu
72
0.555
-0.667
TTT
hecc
-222.861
86
Au
72
Si
0.496
-0.217
TTT
hecc
-223.955
87
Au
72
P
0.638
-0.015
TTT
hecc
-223.843
88
Au
72
S
1.456
0.997
TTT
hecc
-222.907
89
Au
72
Cl
1.702
1.110
TTT
hecc
-221.497
90
Au
72
Ar
3.199
-0.110
TTT
hecc
-218.552
91
Au
72
H
1.011
0.080
TTT
hecc
-221.957
92
Au
72
He
3.531
-0.023
TTT
hecc
-218.530
93
Au
72
Li
2.014
-4.421
TTT
hecc
-221.258
94
Au
72
Be
0.794
-1.284
TTT
hecc
-221.998
95
Au
72
B
-1.286
-0.273
TTT
hecc
-224.163
96
Au
72
C
0.883
0.571
TTT
hecc
-224.114
97
Au
72
N
1.085
1.173
TTT
hecc
-223.914
98
Au
72
O
1.199
1.637
TTT
hecc
-223.523
99
Au
72
F
1.545
1.741
TTT
hecc
-222.402
100
Au
72
Ne
3.558
-0.015
TTT
hecc
-218.547
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