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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 1-25 out of 31
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ads_site
Time since creation (age)
atom_E
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_16
no_equ_17
no_equ_18
no_equ_19
no_equ_2
no_equ_20
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_8
no_equ_9
plane_index
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
no_equ_7
✕
no_equ_22
✕
Mass
✕
Calculator
✕
PBC
✕
no_equ_6
✕
no_equ_15
✕
Volume
✕
Dipole_val
✕
ads_E
✕
no_equ_21
✕
slab_E
✕
1
Cu
54
Li
0.009
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
-
3438.424
vasp
TTT
ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776
ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
1730.483
-2.989
-2.222
-
-190.592
2
BeCu
54
0.008
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
-
3440.496
vasp
TTT
ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506
ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774
1730.483
-0.069
-2.934
-
-190.592
3
Cu
54
B
0.008
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
-
3442.294
vasp
TTT
ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361
ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180
1730.483
0.558
-5.472
-
-190.592
4
Cu
54
C
0.008
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
-
3443.495
vasp
TTT
ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915
ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
1730.483
0.431
-6.254
ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928
-190.592
5
Cu
54
N
0.007
ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
-
3445.491
vasp
TTT
ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404
ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
1730.483
0.356
-4.599
-
-190.592
6
Cu
54
O
0.009
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
-
3447.483
vasp
TTT
ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883
ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
1730.483
0.473
-5.385
-
-190.592
7
Cu
54
F
0.009
ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
-
3450.482
vasp
TTT
ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859
ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
1730.483
0.677
-4.264
-
-190.592
8
Cu
54
Ar
0.009
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015
ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005
3471.432
vasp
TTT
ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007
ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007
1730.483
-0.049
0.020
ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005
-190.592
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