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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
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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_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_7
no_equ_8
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
↓
ID
✕
Formula
✕
no_equ_18
✕
Username
✕
Mass
✕
no_equ_6
✕
1
Cu
54
Li
-
hecc
3438.424
ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776
2
BeCu
54
ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761
hecc
3440.496
ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506
3
Cu
54
B
-
hecc
3442.294
ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361
4
Cu
54
C
ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335
hecc
3443.495
ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915
5
Cu
54
N
ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002
hecc
3445.491
ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404
6
Cu
54
O
-
hecc
3447.483
ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883
7
Cu
54
F
-
hecc
3450.482
ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859
8
Cu
54
Ar
ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005
hecc
3471.432
ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007
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