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ASE database
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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 594
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
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_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
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
✕
Charge
✕
Age
✕
str_E
✕
no_equ_11
✕
1
Cu
54
Li
0.000
13M
-193.113
ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244
2
BeCu
54
0.000
13M
-193.566
ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313
3
Cu
54
B
0.000
13M
-196.413
ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989
4
Cu
54
C
0.000
13M
-198.094
ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693
5
Cu
54
N
0.000
13M
-198.315
ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162
6
Cu
54
O
0.000
13M
-197.510
ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537
7
Cu
54
F
0.000
13M
-195.280
ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125
8
Cu
54
Ar
0.000
13M
-190.598
ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012
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