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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 2180
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
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_29
no_equ_3
no_equ_30
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)
Rows: 25
10
25
50
100
200
Formula
✕
Mass
✕
no_equ_31
✕
Volume
✕
no_equ_28
✕
Number of atoms
✕
str_E
✕
Charge
✕
Cu
54
Li
3438.424
-
1730.483
-
55
-193.113
0.000
BeCu
54
3440.496
-
1730.483
-
55
-193.566
0.000
Cu
54
B
3442.294
-
1730.483
-
55
-196.413
0.000
Cu
54
C
3443.495
-
1730.483
-
55
-198.094
0.000
Cu
54
N
3445.491
-
1730.483
-
55
-198.315
0.000
Cu
54
O
3447.483
-
1730.483
-
55
-197.510
0.000
Cu
54
F
3450.482
-
1730.483
-
55
-195.280
0.000
Cu
54
Ar
3471.432
ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005
1730.483
ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005
55
-190.598
0.000
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