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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 1-8 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)
Magnetic moment (magmom)
Number of atoms (natoms)
no_equ_12
no_equ_13
no_equ_14
no_equ_16
no_equ_17
no_equ_18
no_equ_2
no_equ_20
no_equ_21
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_6
no_equ_8
no_equ_9
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
no_equ_5
✕
no_equ_7
✕
no_equ_19
✕
no_equ_10
✕
no_equ_11
✕
Mass
✕
no_equ_1
✕
no_equ_22
✕
Maximum force
✕
no_equ_15
✕
1
Cu
54
Li
ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
-
ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244
3438.424
ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
-
0.009
ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
2
BeCu
54
ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
-
ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313
3440.496
ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
-
0.010
ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774
3
Cu
54
B
ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
-
ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989
3442.294
ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
-
0.005
ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180
4
Cu
54
C
ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837
ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693
3443.495
ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
-
0.010
ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
5
Cu
54
N
ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002
ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162
3445.491
ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
-
0.005
ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
6
Cu
54
O
ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
-
ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537
3447.483
ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
-
0.008
ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
7
Cu
54
F
ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
-
ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125
3450.482
ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
-
0.006
ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
8
Cu
54
Ar
ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015
ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005
ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014
ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012
3471.432
ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500
ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005
0.007
ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007
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