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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)
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_15
no_equ_16
no_equ_17
no_equ_18
no_equ_19
no_equ_2
no_equ_20
no_equ_22
no_equ_23
no_equ_24
no_equ_25
no_equ_26
no_equ_27
no_equ_29
no_equ_3
no_equ_30
no_equ_31
no_equ_6
no_equ_8
no_equ_9
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
✕
no_equ_5
✕
str_E
✕
no_equ_4
✕
no_equ_21
✕
no_equ_28
✕
no_equ_14
✕
no_equ_7
✕
Magnetic moment
✕
1
Cu
54
Li
ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
-193.113
ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
-
-
ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
0.000
2
BeCu
54
ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935
-193.566
ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
-
-
ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
-0.000
3
Cu
54
B
ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579
-196.413
ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
-
-
ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
0.000
4
Cu
54
C
ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
-198.094
ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928
-
ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
-0.000
5
Cu
54
N
ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
-198.315
ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
-
-
ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030
ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
-0.000
6
Cu
54
O
ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
-197.510
ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
-
-
ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
0.000
7
Cu
54
F
ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
-195.280
ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
-
-
ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769
ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
-0.000
8
Cu
54
Ar
ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014
-190.598
ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057
ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005
ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005
ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015
-0.000
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