| Dipole_val |
-0.069 |
| ads_E |
-2.934 |
| ads_site |
f |
| atom_E |
-0.039 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| distance |
1.012 |
| Chemical formula |
BeCu54 |
| Magnetic moment |
-0.000 au |
| Number of atoms |
55 |
| no_equ_1 |
ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 |
| no_equ_10 |
ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 |
| no_equ_11 |
ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 |
| no_equ_12 |
ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 |
| no_equ_13 |
ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 |
| no_equ_14 |
ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 |
| no_equ_15 |
ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 |
| no_equ_16 |
ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 |
| no_equ_17 |
ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 |
| no_equ_18 |
ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 |
| no_equ_2 |
ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 |
| no_equ_3 |
ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 |
| no_equ_4 |
ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 |
| no_equ_5 |
ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 |
| no_equ_6 |
ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 |
| no_equ_7 |
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 |
| no_equ_8 |
ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 |
| no_equ_9 |
ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 |
| Periodic boundary conditions |
[ True True True] |
| plane_index |
100 |
| slab_E |
-190.592 |
| str_E |
-193.566 |
| Random (unique) ID |
235979d05f8d430e2e5a7d26d20ed3b1 |
| Username |
hecc |
| Volume of unit cell |
1730.483 Ang3 |