ASE database

Displaying rows 76-8 out of 8
↓ ID ✕ Formula ✕ Energy ✕ Maximum stress ✕ Maximum force ✕ PBC ✕ ads_site ✕ Dipole_val ✕ atom_E ✕
76 Au72Be -222.247 0.013 0.009 TTT 3b -0.299 -0.039
77 Au72B -224.037 0.012 0.006 TTT 3b 0.021 -0.349
78 Au72C -224.356 0.011 0.007 TTT 3b 0.079 -1.248
79 Au72N -223.581 0.012 0.009 TTT 3b 0.957 -3.124
80 Au72O -223.229 0.012 0.010 TTT 3b 1.357 -1.533
81 Au72F -222.245 0.012 0.009 TTT 3b 1.379 -0.424
82 Au72Ne -218.548 0.013 0.007 TTT 3b -0.009 -0.013
83 Au72Na -221.145 0.014 0.004 TTT 3b -3.991 -0.225
84 Au72Mg -220.986 0.013 0.005 TTT 3b -2.085 -0.004
85 AlAu72 -222.861 0.013 0.006 TTT 3b -0.667 -0.295
86 Au72Si -223.955 0.013 0.009 TTT 3b -0.217 -0.830
87 Au72P -223.843 0.012 0.007 TTT 3b -0.015 -1.888
88 Au72S -222.907 0.012 0.009 TTT 3b 0.997 -0.945
89 Au72Cl -221.497 0.012 0.010 TTT 3b 1.110 -0.243
90 Au72Ar -218.552 0.013 0.006 TTT 3b -0.110 -0.025
91 Au72H -221.957 0.013 0.008 TTT 1b 0.080 -1.117
92 Au72He -218.530 0.013 0.009 TTT 1b -0.023 0.002
93 Au72Li -221.258 0.014 0.009 TTT 1b -4.421 -0.299
94 Au72Be -221.998 0.012 0.006 TTT 1b -1.284 -0.039
95 Au72B -224.163 0.012 0.007 TTT 1b -0.273 -0.349
96 Au72C -224.114 0.012 0.009 TTT 1b 0.571 -1.248
97 Au72N -223.914 0.013 0.010 TTT 1b 1.173 -3.124
98 Au72O -223.523 0.013 0.010 TTT 1b 1.637 -1.533
99 Au72F -222.402 0.013 0.009 TTT 1b 1.741 -0.424
100 Au72Ne -218.547 0.013 0.007 TTT 1b -0.015 -0.013