ASE database

Displaying rows 26-46 out of 46
Maximum force ✕ absorped_atom ✕ Username ✕ index ✕ PBC ✕ absorption_structural_energy ✕ Volume ✕ layer_distance ✕ dipole_bader ✕ Charge ✕ Age ✕ Mass ✕ absorped_pos ✕ Maximum stress ✕ Calculator ✕ Energy ✕
0.493 O hecc (110) TTT -184.995 1599.670 1.581 7.644 0.000 5y 17285.869 b1 0.020 vasp -184.995
0.508 O hecc (110) TTT -183.695 1599.670 1.711 5.780 0.000 5y 17285.869 t 0.021 vasp -183.695
0.589 O hecc (110) TTT -184.341 1599.670 1.820 8.337 0.000 5y 17285.869 h 0.018 vasp -184.341
0.612 B hecc (110) TTT -183.727 1599.670 2.001 2.973 0.000 5y 17285.869 f 0.021 vasp -183.727
0.512 B hecc (110) TTT -183.365 1599.670 1.335 0.243 0.000 5y 17285.869 b2 0.019 vasp -183.365
0.472 B hecc (110) TTT -184.351 1599.670 1.551 1.097 0.000 5y 17285.869 b1 0.021 vasp -184.351
0.504 B hecc (110) TTT -181.919 1599.670 1.841 0.822 0.000 5y 17285.869 t 0.021 vasp -181.919
0.627 C hecc (110) TTT -185.004 1599.670 1.964 8.123 0.000 5y 17285.869 f 0.021 vasp -185.004
0.493 C hecc (110) TTT -185.714 1599.670 1.444 4.979 0.000 5y 17285.869 b1 0.020 vasp -185.714
0.506 C hecc (110) TTT -182.929 1599.670 1.731 2.043 0.000 5y 17285.869 t 0.021 vasp -182.929
0.306 N hecc (111) TTT -195.809 1165.492 0.957 4.108 0.000 5y 17285.869 h2 0.017 vasp -195.809
0.324 N hecc (111) TTT -195.876 1165.492 0.965 4.109 0.000 5y 17285.869 h1 0.017 vasp -195.876
0.306 F hecc (111) TTT -193.454 1165.492 1.459 4.820 0.000 5y 17285.869 h2 0.018 vasp -193.454
0.303 F hecc (111) TTT -193.476 1165.492 1.422 4.709 0.000 5y 17285.869 h1 0.018 vasp -193.476
0.299 F hecc (111) TTT -193.032 1165.492 1.852 6.017 0.000 5y 17285.869 t 0.019 vasp -193.032
0.302 O hecc (111) TTT -195.376 1165.492 1.102 4.955 0.000 5y 17285.869 h2 0.017 vasp -195.376
0.301 O hecc (111) TTT -195.476 1165.492 1.069 4.770 0.000 5y 17285.869 h1 0.017 vasp -195.476
0.271 B hecc (111) TTT -193.439 1165.492 1.106 0.354 0.000 5y 17285.869 h2 0.016 vasp -193.439
0.310 B hecc (111) TTT -193.715 1165.492 1.163 0.345 0.000 5y 17285.869 h1 0.018 vasp -193.715
0.262 C hecc (111) TTT -194.800 1165.492 0.920 2.763 0.000 5y 17285.869 h2 0.016 vasp -194.800
0.311 C hecc (111) TTT -195.283 1165.492 0.971 2.876 0.000 5y 17285.869 h1 0.017 vasp -195.283