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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Jul-2025	/Bulk_structure/INCAR_U U_8_0	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-20053.55720412; eV
	2-Jul-2025	/Bulk_structure/INCAR_U U_6_0	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-20053.55720412; eV
	6-Sep-2024	/B3LYP/Nb Nb01O05-3H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/V V08O24-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/V H3O	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6125/Ag_Fe_N_din6_as_c4_6125 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-630.03238718; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6125/Cd_Fe_N_din6_as_c4_6125 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-628.73461627; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6125/Cd_Fe_N_din6_as_c4_6125 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-628.76300774; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_d_v2/Cd_Fe_N_din4_x2_c4_d_v2 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-627.63995828; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_e/Co_Fe_N_din4_x2_c4_e sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-636.76534728; eV

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