ASE database

ID Formula Dipole_val atom_E Volume PBC ads_site slab_E
476 Cu72O 1.890 -1.533 2163.104 TTT 3b -252.094
477 Cu72F 1.591 -0.424 2163.104 TTT 3b -252.094
478 Cu72Ne -0.016 -0.013 2163.104 TTT 3b -252.094
479 Cu72Na -5.565 -0.225 2163.104 TTT 3b -252.094
480 Cu72Mg -2.698 -0.004 2163.104 TTT 3b -252.094
481 AlCu72 -0.852 -0.295 2163.104 TTT 3b -252.094
482 Cu72Si 0.401 -0.830 2163.104 TTT 3b -252.094
483 Cu72P 1.385 -1.888 2163.104 TTT 3b -252.094
484 Cu72S 1.900 -0.945 2163.104 TTT 3b -252.094
485 Cu72Cl 1.457 -0.243 2163.104 TTT 3b -252.094
486 Cu72Ar -0.147 -0.025 2163.104 TTT 3b -252.094
487 Cu72H -0.111 -1.117 2163.104 TTT 1b -252.094
488 Cu72He -0.015 0.002 2163.104 TTT 1b -252.094
489 Cu72Li -2.438 -0.299 2163.104 TTT 1b -252.094
490 BeCu72 -0.095 -0.039 2163.104 TTT 1b -252.094
491 Cu72B 0.372 -0.349 2163.104 TTT 1b -252.094
492 Cu72C 0.376 -1.248 2163.104 TTT 1b -252.094
493 Cu72N 0.377 -3.124 2163.104 TTT 1b -252.094
494 Cu72O 0.408 -1.533 2163.104 TTT 1b -252.094
495 Cu72F 1.134 -0.424 2163.104 TTT 1b -252.094
496 Cu72Ne -0.006 -0.013 2163.104 TTT 1b -252.094
497 Cu72Na -4.075 -0.225 2163.104 TTT 1b -252.094
498 Cu72Mg -1.810 -0.004 2163.104 TTT 1b -252.094
499 AlCu72 -0.206 -0.295 2163.104 TTT 1b -252.094
500 Cu72Si 0.444 -0.830 2163.104 TTT 1b -252.094