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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
Time since creation (age)
atom_E
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)
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_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_9
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Calculator
✕
Username
✕
no_equ_26
✕
no_equ_8
✕
no_equ_25
✕
1
Cu
54
Li
vasp
hecc
-
ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
-
2
BeCu
54
vasp
hecc
-
ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327
-
3
Cu
54
B
vasp
hecc
-
ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122
-
4
Cu
54
C
vasp
hecc
-
ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
-
5
Cu
54
N
vasp
hecc
-
ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
-
6
Cu
54
O
vasp
hecc
-
ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
-
7
Cu
54
F
vasp
hecc
-
ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
-
8
Cu
54
Ar
vasp
hecc
ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005
ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017
ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005
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