ASE database

Displaying rows 1-25 out of 594

Formula ✕	Volume ✕	atom_E ✕	Number of atoms ✕	Age ✕	distance ✕	Maximum stress ✕	Dipole_val ✕	Maximum force ✕	Energy ✕	slab_E ✕	Charge ✕	plane_index ✕	PBC ✕	ads_site ✕	Mass ✕	Username ✕	Calculator ✕
Au₅₄H	2654.442	-1.117	55	13M	0.464	0.012	-0.123	0.008	-168.070	-165.064	0.000	100	TTT	2f	10637.203	hecc	vasp
Au₅₄He	2654.442	0.002	55	13M	3.597	0.011	-0.011	0.006	-165.069	-165.064	0.000	100	TTT	2f	10640.197	hecc	vasp
Au₅₄Li	2654.442	-0.299	55	13M	1.620	0.011	-2.696	0.008	-168.230	-165.064	0.000	100	TTT	2f	10643.135	hecc	vasp
Au₅₄Be	2654.442	-0.039	55	13M	0.461	0.010	-0.238	0.008	-169.147	-165.064	0.000	100	TTT	2f	10645.207	hecc	vasp
Au₅₄B	2654.442	-0.349	55	13M	0.094	0.011	-0.022	0.008	-171.055	-165.064	0.000	100	TTT	2f	10647.005	hecc	vasp
Au₅₄C	2654.442	-1.248	55	13M	0.055	0.011	0.044	0.009	-171.207	-165.064	0.000	100	TTT	2f	10648.206	hecc	vasp
Au₅₄N	2654.442	-3.124	55	13M	0.748	0.011	0.360	0.008	-170.577	-165.064	0.000	100	TTT	2f	10650.202	hecc	vasp
Au₅₄O	2654.442	-1.533	55	13M	0.843	0.011	0.594	0.009	-169.926	-165.064	0.000	100	TTT	2f	10652.194	hecc	vasp
Au₅₄F	2654.442	-0.424	55	13M	1.259	0.011	1.029	0.005	-168.695	-165.064	0.000	100	TTT	2f	10655.193	hecc	vasp
Au₅₄Ne	2654.442	-0.013	55	13M	3.424	0.011	-0.012	0.010	-165.085	-165.064	0.000	100	TTT	2f	10656.374	hecc	vasp
Au₅₄Na	2654.442	-0.225	55	13M	2.111	0.011	-4.669	0.005	-167.652	-165.064	0.000	100	TTT	2f	10659.184	hecc	vasp
Au₅₄Mg	2654.442	-0.004	55	13M	1.410	0.010	-2.555	0.010	-167.509	-165.064	0.000	100	TTT	2f	10660.500	hecc	vasp
AlAu₅₄	2654.442	-0.295	55	13M	0.934	0.010	-0.805	0.010	-169.611	-165.064	0.000	100	TTT	2f	10663.176	hecc	vasp
Au₅₄Si	2654.442	-0.830	55	13M	0.866	0.010	-0.276	0.006	-170.944	-165.064	0.000	100	TTT	2f	10664.280	hecc	vasp
Au₅₄P	2654.442	-1.888	55	13M	1.150	0.011	0.008	0.006	-171.031	-165.064	0.000	100	TTT	2f	10667.168	hecc	vasp
Au₅₄S	2654.442	-0.945	55	13M	1.251	0.011	0.191	0.007	-169.906	-165.064	0.000	100	TTT	2f	10668.255	hecc	vasp
Au₅₄Cl	2654.442	-0.243	55	13M	1.721	0.011	0.752	0.010	-167.868	-165.064	0.000	100	TTT	2f	10671.645	hecc	vasp
Au₅₄Ar	2654.442	-0.025	55	13M	3.651	0.011	-0.077	0.006	-165.095	-165.064	0.000	100	TTT	2f	10676.143	hecc	vasp
Au₅₄H	2654.442	-1.117	55	13M	0.885	0.011	-0.004	0.010	-168.428	-165.064	0.000	100	TTT	1b	10637.203	hecc	vasp
Au₅₄He	2654.442	0.002	55	13M	3.568	0.011	-0.017	0.009	-165.069	-165.064	0.000	100	TTT	1b	10640.197	hecc	vasp
Au₅₄Li	2654.442	-0.299	55	13M	1.954	0.012	-3.955	0.009	-167.904	-165.064	0.000	100	TTT	1b	10643.135	hecc	vasp
Au₅₄Be	2654.442	-0.039	55	13M	1.213	0.012	-1.093	0.009	-167.816	-165.064	0.000	100	TTT	1b	10645.207	hecc	vasp
Au₅₄B	2654.442	-0.349	55	13M	0.861	0.011	-0.008	0.009	-169.754	-165.064	0.000	100	TTT	1b	10647.005	hecc	vasp
Au₅₄C	2654.442	-1.248	55	13M	1.062	0.011	0.475	0.006	-170.497	-165.064	0.000	100	TTT	1b	10648.206	hecc	vasp
Au₅₄N	2654.442	-3.124	55	13M	1.146	0.011	0.930	0.010	-170.360	-165.064	0.000	100	TTT	1b	10650.202	hecc	vasp

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