ASE database

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