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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
no_equ_1
no_equ_10
no_equ_11
no_equ_12
no_equ_13
no_equ_14
no_equ_15
no_equ_16
no_equ_17
no_equ_18
no_equ_19
no_equ_2
no_equ_20
no_equ_21
no_equ_22
no_equ_23
no_equ_24
no_equ_25
no_equ_26
no_equ_27
no_equ_28
no_equ_29
no_equ_3
no_equ_30
no_equ_31
no_equ_4
no_equ_5
no_equ_6
no_equ_7
no_equ_8
no_equ_9
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 1-8 out of 8
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
no_equ_1
no_equ_10
no_equ_11
no_equ_13
no_equ_14
no_equ_15
no_equ_16
no_equ_17
no_equ_18
no_equ_19
no_equ_2
no_equ_20
no_equ_21
no_equ_22
no_equ_23
no_equ_24
no_equ_25
no_equ_27
no_equ_28
no_equ_29
no_equ_3
no_equ_30
no_equ_5
no_equ_6
no_equ_7
no_equ_8
no_equ_9
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
no_equ_4
✕
no_equ_12
✕
no_equ_26
✕
no_equ_31
✕
Age
✕
Magnetic moment
✕
1
Cu
54
Li
-0.299
ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
-
-
13M
0.000
2
BeCu
54
-0.039
ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
-
-
13M
-0.000
3
Cu
54
B
-0.349
ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
-
-
13M
0.000
4
Cu
54
C
-1.248
ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
-
-
13M
-0.000
5
Cu
54
N
-3.124
ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
-
-
13M
-0.000
6
Cu
54
O
-1.533
ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
-
-
13M
0.000
7
Cu
54
F
-0.424
ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
-
-
13M
-0.000
8
Cu
54
Ar
-0.025
ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057
ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010
ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005
ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005
13M
-0.000
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