ASE database

Displaying rows 26-46 out of 46
Username ✕ Maximum force ✕ Volume ✕ absorped_atom ✕ Mass ✕ index ✕ PBC ✕ absorption_structural_energy ✕ Calculator ✕ layer_distance ✕ dipole_bader ✕ Charge ✕ Age ✕ absorped_pos ✕ Maximum stress ✕ delta_charge_bader ✕ Energy ✕ dipole_hirf ✕ absorption_energy ✕ delta_charge_hirf ✕
hecc 0.493 1599.670 O 17285.869 (110) TTT -184.995 vasp 1.581 7.644 0.000 5y b1 0.020 1.007 -184.995 7.540 -19.161 0.993
hecc 0.508 1599.670 O 17285.869 (110) TTT -183.695 vasp 1.711 5.780 0.000 5y t 0.021 0.703 -183.695 6.403 -17.862 0.779
hecc 0.589 1599.670 O 17285.869 (110) TTT -184.341 vasp 1.820 8.337 0.000 5y h 0.018 0.954 -184.341 9.605 -18.507 1.099
hecc 0.612 1599.670 B 17285.869 (110) TTT -183.727 vasp 2.001 2.973 0.000 5y f 0.021 0.309 -183.727 24.695 -19.149 2.570
hecc 0.512 1599.670 B 17285.869 (110) TTT -183.365 vasp 1.335 0.243 0.000 5y b2 0.019 0.038 -183.365 15.878 -18.787 2.476
hecc 0.472 1599.670 B 17285.869 (110) TTT -184.351 vasp 1.551 1.097 0.000 5y b1 0.021 0.147 -184.351 19.605 -19.774 2.632
hecc 0.504 1599.670 B 17285.869 (110) TTT -181.919 vasp 1.841 0.822 0.000 5y t 0.021 0.093 -181.919 3.492 -17.342 0.395
hecc 0.627 1599.670 C 17285.869 (110) TTT -185.004 vasp 1.964 8.123 0.000 5y f 0.021 0.861 -185.004 25.194 -19.455 2.671
hecc 0.493 1599.670 C 17285.869 (110) TTT -185.714 vasp 1.444 4.979 0.000 5y b1 0.020 0.718 -185.714 17.578 -20.166 2.534
hecc 0.506 1599.670 C 17285.869 (110) TTT -182.929 vasp 1.731 2.043 0.000 5y t 0.021 0.246 -182.929 4.981 -17.381 0.599
hecc 0.306 1165.492 N 17285.869 (111) TTT -195.809 vasp 0.957 4.108 0.000 5y h2 0.017 0.894 -195.809 6.003 -21.169 1.306
hecc 0.324 1165.492 N 17285.869 (111) TTT -195.876 vasp 0.965 4.109 0.000 5y h1 0.017 0.887 -195.876 6.538 -21.236 1.411
hecc 0.306 1165.492 F 17285.869 (111) TTT -193.454 vasp 1.459 4.820 0.000 5y h2 0.018 0.688 -193.454 4.381 -21.515 0.625
hecc 0.303 1165.492 F 17285.869 (111) TTT -193.476 vasp 1.422 4.709 0.000 5y h1 0.018 0.690 -193.476 4.397 -21.537 0.644
hecc 0.299 1165.492 F 17285.869 (111) TTT -193.032 vasp 1.852 6.017 0.000 5y t 0.019 0.676 -193.032 4.990 -21.093 0.561
hecc 0.302 1165.492 O 17285.869 (111) TTT -195.376 vasp 1.102 4.955 0.000 5y h2 0.017 0.936 -195.376 5.349 -22.328 1.011
hecc 0.301 1165.492 O 17285.869 (111) TTT -195.476 vasp 1.069 4.770 0.000 5y h1 0.017 0.929 -195.476 5.546 -22.428 1.080
hecc 0.271 1165.492 B 17285.869 (111) TTT -193.439 vasp 1.106 0.354 0.000 5y h2 0.016 0.067 -193.439 5.010 -21.647 0.943
hecc 0.310 1165.492 B 17285.869 (111) TTT -193.715 vasp 1.163 0.345 0.000 5y h1 0.018 0.062 -193.715 7.158 -21.924 1.282
hecc 0.262 1165.492 C 17285.869 (111) TTT -194.800 vasp 0.920 2.763 0.000 5y h2 0.016 0.625 -194.800 7.036 -22.038 1.592
hecc 0.311 1165.492 C 17285.869 (111) TTT -195.283 vasp 0.971 2.876 0.000 5y h1 0.017 0.617 -195.283 7.269 -22.521 1.559