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1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "AlPO4_H2O_2_2.54", "Compound": "(/Al/P/O4/)1(/H2/O/)2", "Density": 2.54, "No Overlayer": 0, "Energy Gap": 5.4239, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Al2_OH_3PO4_2.7", "Compound": "(/Al2/)1(/O/H/)3(/P/O4/)1", "Density": 2.7, "No Overlayer": 0, "Energy Gap": 5.2448, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Al_PO3_3_2.78", "Compound": "(/Al/)1(/P/O3/)3", "Density": 2.78, "No Overlayer": 0, "Energy Gap": 5.625, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], 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2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "_NH4_2PtCl4_2.936", "Compound": "(/N/H4/)2(/Pt/Cl4/)1", "Density": 2.936, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "_NH4_2ZnCl4_1.879", "Compound": "(/N/H4/)2(/Zn/Cl4/)1", "Density": 1.879, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "NH4BF4_1.871", "Compound": "/N/H4/B/F4/", "Density": 1.871, "No Overlayer": 0, "Energy Gap": 7.481199999999999, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "_NH4_2WS4_2.71", "Compound": "(/N/H4/)2(/W/S4/)1", "Density": 2.71, "No Overlayer": 0, "Energy Gap": 1.9874, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "NH4SCN_1.3", "Compound": "/N/H4/S/C/N/", "Density": 1.3, "No Overlayer": 0, "Energy Gap": 3.6175, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "_NH4_2S2O3_1.678", "Compound": "(/N/H4/)2(/S2/O3/)1", "Density": 1.678, "No Overlayer": 0, "Energy Gap": 3.8252, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "_NH4_10W12O41_2.3", "Compound": "(/N/H4/)10(/W12/O41/)1", "Density": 2.3, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "_NH4_10W12O41_H2O_5_2.3", "Compound": "(/N/H4/)10(/W12/O41/)1(/H2/O/)5", "Density": 2.3, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb_6.68", "Compound": "/Sb/", "Density": 6.68, "No Overlayer": 0, "Energy Gap": 0.1, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb_CH3_3_1.523", "Compound": "(/Sb/)1(/C/H3/)3", "Density": 1.523, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SbAs_6.0", "Compound": "/Sb/As/", "Density": 6.0, "No Overlayer": 0, "Energy Gap": 0.009, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "K2_SbC4H2O6_2_H2O_3_2.6", "Compound": "(/K2/)1(/Sb/C4/H2/O6/)2(/H2/O/)3", "Density": 2.6, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SbBr3_4.35", "Compound": "/Sb/Br3/", "Density": 4.35, "No Overlayer": 0, "Energy Gap": 3.1173, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SbCl3_3.14", "Compound": "/Sb/Cl3/", "Density": 3.14, "No Overlayer": 0, "Energy Gap": 3.7476, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SbF3_4.38", "Compound": "/Sb/F3/", "Density": 4.38, "No Overlayer": 0, "Energy Gap": 4.4396, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SbI3_4.92", "Compound": "/Sb/I3/", "Density": 4.92, "No Overlayer": 0, "Energy Gap": 2.22, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb2O3_5.58", "Compound": "/Sb2/O3/", "Density": 5.58, "No Overlayer": 0, "Energy Gap": 3.3408, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb2O3_5.7", "Compound": "/Sb2/O3/", "Density": 5.7, "No Overlayer": 0, "Energy Gap": 3.3408, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb2Se3_5.81", "Compound": "/Sb2/Se3/", "Density": 5.81, "No Overlayer": 0, "Energy Gap": 1.2, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb2_SO4_3_3.62", "Compound": "(/Sb2/)1(/S/O4/)3", "Density": 3.62, "No Overlayer": 0, "Energy Gap": 3.6274, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb2S3_4.562", "Compound": "/Sb2/S3/", "Density": 4.562, "No Overlayer": 0, "Energy Gap": 1.2866, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb2Te3_6.5", "Compound": "/Sb2/Te3/", "Density": 6.5, "No Overlayer": 0, "Energy Gap": 0.3, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb2O4_6.64", "Compound": "/Sb2/O4/", "Density": 6.64, "No Overlayer": 0, "Energy Gap": 2.0287999999999995, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SbCl5_2.34", "Compound": "/Sb/Cl5/", "Density": 2.34, "No Overlayer": 0, "Energy Gap": 1.8399, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SbF5_3.1", "Compound": "/Sb/F5/", "Density": 3.1, "No Overlayer": 0, "Energy Gap": 3.6256, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb2O5_3.78", "Compound": "/Sb2/O5/", "Density": 3.78, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sb2S5_4.12", "Compound": "/Sb2/S5/", "Density": 4.12, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], 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1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Ba3_VO4_2_5.14", "Compound": "(/Ba3/)1(/V/O4/)2", "Density": 5.14, "No Overlayer": 0, "Energy Gap": 3.7465, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "BaC2O4_2.658", "Compound": "/Ba/C2/O4/", "Density": 2.658, "No Overlayer": 0, "Energy Gap": 1.9095, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "BaC2O4_H2O_1_2.66", "Compound": "(/Ba/C2/O4/)1(/H2/O/)1", "Density": 2.66, "No Overlayer": 0, "Energy Gap": 3.1849, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy 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0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "BaK2_CrO4_2_3.63", "Compound": "(/Ba/K2/)1(/Cr/O4/)2", "Density": 3.63, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Ba2P2O7_3.9", "Compound": "/Ba2/P2/O7/", "Density": 3.9, "No Overlayer": 0, "Energy Gap": 4.5725, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "BaSeO4_4.75", "Compound": "/Ba/Se/O4/", "Density": 4.75, "No Overlayer": 0, "Energy Gap": 3.7215, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "BaSe_5.02", "Compound": "/Ba/Se/", "Density": 5.02, "No Overlayer": 0, "Energy Gap": 3.6, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Ba2Na_NbO3_5_5.4", "Compound": "(/Ba2/Na/)1(/Nb/O3/)5", "Density": 5.4, "No Overlayer": 0, "Energy Gap": 2.4877, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { 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}, { "Input Name": "CaO_3.34", "Compound": "/Ca/O/", "Density": 3.34, "No Overlayer": 0, "Energy Gap": 7.7, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Ca_ClO4_2_2.65", "Compound": "(/Ca/)1(/Cl/O4/)2", "Density": 2.65, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Ca_MnO4_2_2.4", "Compound": "(/Ca/)1(/Mn/O4/)2", "Density": 2.4, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, 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] }, { "Input Name": "CaSeO4_H2O_2_2.75", "Compound": "(/Ca/Se/O4/)1(/H2/O/)2", "Density": 2.75, "No Overlayer": 0, "Energy Gap": 3.8816, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CaSe_3.8", "Compound": "/Ca/Se/", "Density": 3.8, "No Overlayer": 0, "Energy Gap": 4.87, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CaSi_2.39", "Compound": "/Ca/Si/", "Density": 2.39, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, 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1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "HClO4_1.77", "Compound": "/H/Cl/O4/", "Density": 1.77, "No Overlayer": 0, "Energy Gap": 4.8339, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cl2O7_1.9", "Compound": "/Cl2/O7/", "Density": 1.9, "No Overlayer": 0, "Energy Gap": 3.6753, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "ClOClO3_1.81", "Compound": "/Cl/O/Cl/O3/", "Density": 1.81, "No Overlayer": 0, "Energy Gap": 0.9646, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ 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"es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrB_6.1", "Compound": "/Cr/B/", "Density": 6.1, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrB2_5.22", "Compound": "/Cr/B2/", "Density": 5.22, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cr5B3_6.1", "Compound": "/Cr5/B3/", "Density": 6.1, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cr3C2_6.68", "Compound": "/Cr3/C2/", "Density": 6.68, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cr_CO_6_1.77", "Compound": "(/Cr/)1(/C/O/)6", "Density": 1.77, "No Overlayer": 0, "Energy Gap": 3.2235, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrN_5.9", "Compound": "/Cr/N/", "Density": 5.9, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cr2N_6.8", "Compound": "/Cr2/N/", "Density": 6.8, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrP_5.25", "Compound": "/Cr/P/", "Density": 5.25, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], 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"Peak Type": [ "gauss" ] }, { "Input Name": "CrCl2_2.88", "Compound": "/Cr/Cl2/", "Density": 2.88, "No Overlayer": 0, "Energy Gap": 0.7128999999999999, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrF2_3.79", "Compound": "/Cr/F2/", "Density": 3.79, "No Overlayer": 0, "Energy Gap": 0.0063999999999997, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrI2_5.1", "Compound": "/Cr/I2/", "Density": 5.1, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ 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Overlayer": 0, "Energy Gap": 1.2759, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrCl3_2.76", "Compound": "/Cr/Cl3/", "Density": 2.76, "No Overlayer": 0, "Energy Gap": 0.1467999999999998, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrF3_3.8", "Compound": "/Cr/F3/", "Density": 3.8, "No Overlayer": 0, "Energy Gap": 3.0453, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrF3_H2O_3_2.2", "Compound": "(/Cr/F3/)1(/H2/O/)3", "Density": 2.2, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrI3_5.32", "Compound": "/Cr/I3/", "Density": 5.32, "No Overlayer": 0, "Energy Gap": 1.1590000000000005, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cr_NO3_3_H2O_9_1.8", "Compound": "(/Cr/)1(/N/O3/)3(/H2/O/)9", "Density": 1.8, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source 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"Compound": "/Cr/P/O4/", "Density": 4.6, "No Overlayer": 0, "Energy Gap": 1.5961, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrPO4_H2O_3.5_2.15", "Compound": "(/Cr/P/O4/)1(/H2/O/)3.5", "Density": 2.15, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrPO4_H2O_6_2.121", "Compound": "(/Cr/P/O4/)1(/H2/O/)6", "Density": 2.121, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrK_SO4_2_H2O_12_1.83", "Compound": "(/Cr/K/)1(/S/O4/)2(/H2/O/)12", "Density": 1.83, "No Overlayer": 0, "Energy Gap": 4.8217, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cr2_SO4_3_3.1", "Compound": "(/Cr2/)1(/S/O4/)3", "Density": 3.1, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cr2_SO4_3_H2O_18_1.7", "Compound": "(/Cr2/)1(/S/O4/)3(/H2/O/)18", "Density": 1.7, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cr2S3_3.8", "Compound": "/Cr2/S3/", "Density": 3.8, "No Overlayer": 0, "Energy Gap": 0.9, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cr2Te3_7.0", "Compound": "/Cr2/Te3/", "Density": 7.0, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrF4_2.89", "Compound": "/Cr/F4/", "Density": 2.89, "No Overlayer": 0, "Energy Gap": 1.3156, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrO2_4.89", "Compound": "/Cr/O2/", "Density": 4.89, "No Overlayer": 0, "Energy Gap": 0.23, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrO3_2.7", "Compound": "/Cr/O3/", "Density": 2.7, "No Overlayer": 0, "Energy Gap": 2.0419, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CrO2Cl2_1.91", "Compound": "/Cr/O2/Cl2/", "Density": 1.91, "No Overlayer": 0, "Energy Gap": 2.4182, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Co_8.86", "Compound": "/Co/", "Density": 8.86, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CoSb_8.8", "Compound": "/Co/Sb/", "Density": 8.8, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CoAsS_6.1", "Compound": "/Co/As/S/", "Density": 6.1, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CoAs_8.22", "Compound": "/Co/As/", "Density": 8.22, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CoAs2_7.2", "Compound": 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0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Co2B_8.1", "Compound": "/Co2/B/", "Density": 8.1, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Co2_CO_8_1.78", "Compound": "(/Co2/)1(/C/O/)8", "Density": 1.78, "No Overlayer": 0, "Energy Gap": 2.6524, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CoS2_4.3", "Compound": "/Co/S2/", "Density": 4.3, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak 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2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Co_NO3_2_H2O_6_1.88", "Compound": "(/Co/)1(/N/O3/)2(/H2/O/)6", "Density": 1.88, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Co2SiO4_4.63", "Compound": "/Co2/Si/O4/", "Density": 4.63, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CoC2O4_3.02", "Compound": "/Co/C2/O4/", "Density": 3.02, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], 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1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CuI_5.67", "Compound": "/Cu/I/", "Density": 5.67, "No Overlayer": 0, "Energy Gap": 2.95, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cu2O_6.0", "Compound": "/Cu2/O/", "Density": 6.0, "No Overlayer": 0, "Energy Gap": 2.023, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cu2Se_6.84", "Compound": "/Cu2/Se/", "Density": 6.84, "No Overlayer": 0, "Energy Gap": 1.23, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, 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"Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cu2Fe_CN_6_2.2", "Compound": "(/Cu2/Fe/)1(/C/N/)6", "Density": 2.2, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CuFeS2_4.2", "Compound": "/Cu/Fe/S2/", "Density": 4.2, "No Overlayer": 0, "Energy Gap": 0.53, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CuF2_4.23", "Compound": "/Cu/F2/", "Density": 4.23, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source 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"Compound": "(/Cu/)1(/O/H/)2", "Density": 3.37, "No Overlayer": 0, "Energy Gap": 0.1940000000000001, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cu_IO3_2_5.241", "Compound": "(/Cu/)1(/I/O3/)2", "Density": 5.241, "No Overlayer": 0, "Energy Gap": 0.3144999999999998, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cu_IO3_2_H2O_1_4.872", "Compound": "(/Cu/)1(/I/O3/)2(/H2/O/)1", "Density": 4.872, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ 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"(/Cu/)1(/N/O3/)2(/H2/O/)6", "Density": 2.07, "No Overlayer": 0, "Energy Gap": 0.2369, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CuO_6.31", "Compound": "/Cu/O/", "Density": 6.31, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Cu_ClO4_2_H2O_6_2.22", "Compound": "(/Cu/)1(/Cl/O4/)2(/H2/O/)6", "Density": 2.22, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CuSeO4_H2O_5_2.56", "Compound": "(/Cu/Se/O4/)1(/H2/O/)5", "Density": 2.56, "No Overlayer": 0, "Energy Gap": 0.0962, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CuSe_5.99", "Compound": "/Cu/Se/", "Density": 5.99, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CuSeO3_H2O_2_3.31", "Compound": "(/Cu/Se/O3/)1(/H2/O/)2", "Density": 3.31, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CuSO4_3.6", "Compound": "/Cu/S/O4/", "Density": 3.6, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CuSO4_H2O_5_2.286", "Compound": "(/Cu/S/O4/)1(/H2/O/)5", "Density": 2.286, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { 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Overlayer": 0, "Energy Gap": 1.959, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "EuCl3_4.89", "Compound": "/Eu/Cl3/", "Density": 4.89, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "EuCl3_H2O_6_4.89", "Compound": "(/Eu/Cl3/)1(/H2/O/)6", "Density": 4.89, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 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1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Ir_22.562", "Compound": "/Ir/", "Density": 22.562, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "IrBr3_6.82", "Compound": "/Ir/Br3/", "Density": 6.82, "No Overlayer": 0, "Energy Gap": 1.5604000000000002, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "IrCl3_5.3", "Compound": "/Ir/Cl3/", "Density": 5.3, "No Overlayer": 0, "Energy Gap": 1.897, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ 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0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Fe3P_6.74", "Compound": "/Fe3/P/", "Density": 6.74, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "FeS2_5.02", "Compound": "/Fe/S2/", "Density": 5.02, "No Overlayer": 0, "Energy Gap": 1.2, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "FeSi_6.1", "Compound": "/Fe/Si/", "Density": 6.1, "No Overlayer": 0, "Energy Gap": 0.1, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ 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0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "FeBr2_H2O_6_4.64", "Compound": "(/Fe/Br2/)1(/H2/O/)6", "Density": 4.64, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "FeCO3_3.944", "Compound": "/Fe/C/O3/", "Density": 3.944, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "FeCl2_3.16", "Compound": "/Fe/Cl2/", "Density": 3.16, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "FeCl2_H2O_2_2.39", "Compound": "(/Fe/Cl2/)1(/H2/O/)2", "Density": 2.39, "No Overlayer": 0, "Energy Gap": 3.8519, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "FeCl2_H2O_4_1.93", "Compound": "(/Fe/Cl2/)1(/H2/O/)4", "Density": 1.93, "No Overlayer": 0, "Energy Gap": 2.5945, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak 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], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgF2_3.148", "Compound": "/Mg/F2/", "Density": 3.148, "No Overlayer": 0, "Energy Gap": 10.95, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg2Ge_3.09", "Compound": "/Mg2/Ge/", "Density": 3.09, "No Overlayer": 0, "Energy Gap": 0.74, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgH2_1.45", "Compound": "/Mg/H2/", "Density": 1.45, "No Overlayer": 0, "Energy Gap": 3.7097, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy 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"Compound": "(/Mg/)1(/I/O3/)2(/H2/O/)4", "Density": 3.3, "No Overlayer": 0, "Energy Gap": 4.1474, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgI2_4.43", "Compound": "/Mg/I2/", "Density": 4.43, "No Overlayer": 0, "Energy Gap": 3.616200000000001, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgI2_H2O_6_2.35", "Compound": "(/Mg/I2/)1(/H2/O/)6", "Density": 2.35, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgI2_H2O_8_2.1", "Compound": "(/Mg/I2/)1(/H2/O/)8", "Density": 2.1, "No Overlayer": 0, "Energy Gap": 3.7464, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgSiO3_3.19", "Compound": "/Mg/Si/O3/", "Density": 3.19, "No Overlayer": 0, "Energy Gap": 4.6751000000000005, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgTiO3_3.85", "Compound": "/Mg/Ti/O3/", "Density": 3.85, "No Overlayer": 0, "Energy Gap": 3.5295, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgMoO4_2.2", "Compound": "/Mg/Mo/O4/", "Density": 2.2, "No Overlayer": 0, "Energy Gap": 3.5272, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg_NO3_2_2.3", "Compound": "(/Mg/)1(/N/O3/)2", "Density": 2.3, "No Overlayer": 0, "Energy Gap": 3.4478, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg_NO3_2_H2O_2_1.45", "Compound": "(/Mg/)1(/N/O3/)2(/H2/O/)2", "Density": 1.45, "No Overlayer": 0, "Energy Gap": 3.2694, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg_NO3_2_H2O_6_1.46", "Compound": "(/Mg/)1(/N/O3/)2(/H2/O/)6", "Density": 1.46, "No Overlayer": 0, "Energy Gap": 3.5098000000000003, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg3N2_2.71", "Compound": "/Mg3/N2/", "Density": 2.71, "No Overlayer": 0, "Energy Gap": 1.5099999999999998, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source 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3.6, "No Overlayer": 0, "Energy Gap": 7.69, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg_ClO4_2_2.2", "Compound": "(/Mg/)1(/Cl/O4/)2", "Density": 2.2, "No Overlayer": 0, "Energy Gap": 5.2714, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg_ClO4_2_H2O_6_1.98", "Compound": "(/Mg/)1(/Cl/O4/)2(/H2/O/)6", "Density": 1.98, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg_MnO4_2_H2O_6_2.18", "Compound": "(/Mg/)1(/Mn/O4/)2(/H2/O/)6", "Density": 2.18, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgO2_3.0", "Compound": "/Mg/O2/", "Density": 3.0, "No Overlayer": 0, "Energy Gap": 2.3801, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg3_PO4_2_H2O_8_2.17", "Compound": "(/Mg3/)1(/P/O4/)2(/H2/O/)8", "Density": 2.17, "No Overlayer": 0, "Energy Gap": 5.061, "Simulation Def": [ "es" 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"Input Name": "Mg3P2_2.06", "Compound": "/Mg3/P2/", "Density": 2.06, "No Overlayer": 0, "Energy Gap": 1.4, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgSeO4_H2O_6_1.928", "Compound": "(/Mg/Se/O4/)1(/H2/O/)6", "Density": 1.928, "No Overlayer": 0, "Energy Gap": 3.8185, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgSe_4.2", "Compound": "/Mg/Se/", "Density": 4.2, "No Overlayer": 0, "Energy Gap": 5.6, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, 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Gap": 0.77, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg2Sn_3.6", "Compound": "/Mg2/Sn/", "Density": 3.6, "No Overlayer": 0, "Energy Gap": 0.36, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgSO4_2.66", "Compound": "/Mg/S/O4/", "Density": 2.66, "No Overlayer": 0, "Energy Gap": 5.5304, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgSO4_H2O_1_2.57", "Compound": "(/Mg/S/O4/)1(/H2/O/)1", "Density": 2.57, "No Overlayer": 0, "Energy Gap": 5.5024, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgSO4_H2O_7_1.67", "Compound": "(/Mg/S/O4/)1(/H2/O/)7", "Density": 1.67, "No Overlayer": 0, "Energy Gap": 5.1954, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgS_2.68", "Compound": "/Mg/S/", "Density": 2.68, "No Overlayer": 0, "Energy Gap": 2.7574, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, 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"Density": 1.82, "No Overlayer": 0, "Energy Gap": 4.3727, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgWO4_6.89", "Compound": "/Mg/W/O4/", "Density": 6.89, "No Overlayer": 0, "Energy Gap": 3.6767, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mg2V2O7_3.1", "Compound": "/Mg2/V2/O7/", "Density": 3.1, "No Overlayer": 0, "Energy Gap": 2.7317, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MgZrO3_4.23", "Compound": "/Mg/Zr/O3/", "Density": 4.23, "No Overlayer": 0, "Energy Gap": 0.6316999999999999, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mn_7.3", "Compound": "/Mn/", "Density": 7.3, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MnSb_6.9", "Compound": "/Mn/Sb/", "Density": 6.9, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mn2Sb_7.0", "Compound": "/Mn2/Sb/", "Density": 7.0, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MnB_6.45", "Compound": "/Mn/B/", "Density": 6.45, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MnB2_5.3", "Compound": "/Mn/B2/", "Density": 5.3, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mn2B_7.2", "Compound": "/Mn2/B/", "Density": 7.2, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mn3C_6.89", "Compound": "/Mn3/C/", "Density": 6.89, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mn2_CO_10_1.75", "Compound": "(/Mn2/)1(/C/O/)10", "Density": 1.75, "No Overlayer": 0, "Energy Gap": 3.5767, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MnP_5.49", "Compound": "/Mn/P/", "Density": 5.49, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mn2P_6.0", "Compound": "/Mn2/P/", "Density": 6.0, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mn_C2H3O2_2_H2O_4_1.59", "Compound": "(/Mn/)1(/C2/H3/O2/)2(/H2/O/)4", "Density": 1.59, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MnBr2_4.385", "Compound": "/Mn/Br2/", "Density": 4.385, "No Overlayer": 0, "Energy Gap": 1.5334, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MnCO3_3.7", "Compound": "/Mn/C/O3/", "Density": 3.7, "No Overlayer": 0, "Energy Gap": 3.2291, "Simulation Def": [ "es" 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"Peak Type": [ "gauss" ] }, { "Input Name": "MnO_OH__4.3", "Compound": "(/Mn/O/)1(/O/H/)1", "Density": 4.3, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mn2O3_5.0", "Compound": "/Mn2/O3/", "Density": 5.0, "No Overlayer": 0, "Energy Gap": 0.2188000000000003, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MnO2_5.08", "Compound": "/Mn/O2/", "Density": 5.08, "No Overlayer": 0, "Energy Gap": 0.26, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ 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0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Hg_NO3_2_4.3", "Compound": "(/Hg/)1(/N/O3/)2", "Density": 4.3, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Hg_NO3_2_H2O_1_4.3", "Compound": "(/Hg/)1(/N/O3/)2(/H2/O/)1", "Density": 4.3, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Hg_NO3_2_H2O_2_4.78", "Compound": "(/Hg/)1(/N/O3/)2(/H2/O/)2", "Density": 4.78, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source 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"HgSe_8.21", "Compound": "/Hg/Se/", "Density": 8.21, "No Overlayer": 0, "Energy Gap": 2.1, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "HgSO4_6.47", "Compound": "/Hg/S/O4/", "Density": 6.47, "No Overlayer": 0, "Energy Gap": 1.3525, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "HgS_7.7", "Compound": "/Hg/S/", "Density": 7.7, "No Overlayer": 0, "Energy Gap": 0.54, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "HgS_8.17", "Compound": "/Hg/S/", "Density": 8.17, "No Overlayer": 0, "Energy Gap": 0.54, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "HgTe_8.63", "Compound": "/Hg/Te/", "Density": 8.63, "No Overlayer": 0, "Energy Gap": 0.175, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Hg_SCN_2_3.71", "Compound": "(/Hg/)1(/S/C/N/)2", "Density": 3.71, "No Overlayer": 0, "Energy Gap": 2.1848, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source 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], "Peak Type": [ "gauss" ] }, { "Input Name": "MoN_9.2", "Compound": "/Mo/N/", "Density": 9.2, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Mo2N_9.46", "Compound": "/Mo2/N/", "Density": 9.46, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "MoP_7.34", "Compound": "/Mo/P/", "Density": 7.34, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, 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"es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "RbClO3_3.19", "Compound": "/Rb/Cl/O3/", "Density": 3.19, "No Overlayer": 0, "Energy Gap": 5.3288, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "RbCl_2.76", "Compound": "/Rb/Cl/", "Density": 2.76, "No Overlayer": 0, "Energy Gap": 8.29, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Rb2CrO4_3.518", "Compound": "/Rb2/Cr/O4/", "Density": 3.518, "No Overlayer": 0, "Energy Gap": 2.883, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Rb2Cr2O7_3.1", "Compound": "/Rb2/Cr2/O7/", "Density": 3.1, "No Overlayer": 0, "Energy Gap": 2.7024, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "RbCN_2.3", "Compound": "/Rb/C/N/", "Density": 2.3, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "RbF_3.2", "Compound": "/Rb/F/", "Density": 3.2, "No Overlayer": 0, "Energy Gap": 10.4, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "RbBF4_2.82", "Compound": "/Rb/B/F4/", "Density": 2.82, "No Overlayer": 0, "Energy Gap": 7.737, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "RbH_2.6", "Compound": "/Rb/H/", "Density": 2.6, "No Overlayer": 0, "Energy Gap": 2.9163, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source 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1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SmB6_5.07", "Compound": "/Sm/B6/", "Density": 5.07, "No Overlayer": 0, "Energy Gap": 4.9, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SmSi2_5.14", "Compound": "/Sm/Si2/", "Density": 5.14, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SmCl2_3.69", "Compound": "/Sm/Cl2/", "Density": 3.69, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, 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0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sm2S3_5.87", "Compound": "/Sm2/S3/", "Density": 5.87, "No Overlayer": 0, "Energy Gap": 3.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sm2Te3_7.31", "Compound": "/Sm2/Te3/", "Density": 7.31, "No Overlayer": 0, "Energy Gap": 0.9168000000000004, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sc_2.99", "Compound": "/Sc/", "Density": 2.99, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak 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3.8723, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sc2O3_3.864", "Compound": "/Sc2/O3/", "Density": 3.864, "No Overlayer": 0, "Energy Gap": 6.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sc2S3_2.91", "Compound": "/Sc2/S3/", "Density": 2.91, "No Overlayer": 0, "Energy Gap": 2.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sc2Te3_5.29", "Compound": "/Sc2/Te3/", "Density": 5.29, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Se_4.809", "Compound": "/Se/", "Density": 4.809, "No Overlayer": 0, "Energy Gap": 1.5, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Se_4.39", "Compound": "/Se/", "Density": 4.39, "No Overlayer": 0, "Energy Gap": 1.5, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 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Overlayer": 0, "Energy Gap": 2.8561, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SiC_3.16", "Compound": "/Si/C/", "Density": 3.16, "No Overlayer": 0, "Energy Gap": 2.31, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Si3N4_3.17", "Compound": "/Si3/N4/", "Density": 3.17, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SiO_2.18", "Compound": "/Si/O/", "Density": 2.18, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SiO2_2.648", "Compound": "/Si/O2/", "Density": 2.648, "No Overlayer": 0, "Energy Gap": 9.1, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SiO2_2.533", "Compound": "/Si/O2/", "Density": 2.533, "No Overlayer": 0, "Energy Gap": 9.1, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, 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Name": "SrO_5.1", "Compound": "/Sr/O/", "Density": 5.1, "No Overlayer": 0, "Energy Gap": 5.77, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sr_MnO4_2_H2O_3_2.75", "Compound": "(/Sr/)1(/Mn/O4/)2(/H2/O/)3", "Density": 2.75, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SrO2_4.78", "Compound": "/Sr/O2/", "Density": 4.78, "No Overlayer": 0, "Energy Gap": 2.8495000000000004, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, 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}, { "Input Name": "Sn_CH3_3N_CH3_2_1.22", "Compound": "(/Sn/)1(/C/H3/)3(/N/)1(/C/H3/)2", "Density": 1.22, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sn4P3_5.2", "Compound": "/Sn4/P3/", "Density": 5.2, "No Overlayer": 0, "Energy Gap": 0.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "Sn_C2H3O2_2_2.31", "Compound": "(/Sn/)1(/C2/H3/O2/)2", "Density": 2.31, "No Overlayer": 0, "Energy Gap": 5.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ 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Type": [ "gauss" ] }, { "Input Name": "SnI2_5.28", "Compound": "/Sn/I2/", "Density": 5.28, "No Overlayer": 0, "Energy Gap": 1.7061000000000002, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SnC2O4_3.56", "Compound": "/Sn/C2/O4/", "Density": 3.56, "No Overlayer": 0, "Energy Gap": 2.6213999999999995, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "SnO_6.45", "Compound": "/Sn/O/", "Density": 6.45, "No Overlayer": 0, "Energy Gap": 0.4096000000000002, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], 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2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "TiO2_3.9", "Compound": "/Ti/O2/", "Density": 3.9, "No Overlayer": 0, "Energy Gap": 3.3, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "TiO2_4.17", "Compound": "/Ti/O2/", "Density": 4.17, "No Overlayer": 0, "Energy Gap": 3.3, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "TiO2_4.25", "Compound": "/Ti/O2/", "Density": 4.25, "No Overlayer": 0, "Energy Gap": 3.3, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy 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2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C6H15BrSi_1.143", "Compound": "/C6/H15/Br/Si/", "Density": 1.143, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C2H2BrF3_1.7881", "Compound": "/C2/H2/Br/F3/", "Density": 1.7881, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CBrF3_1.58", "Compound": "/C/Br/F3/", "Density": 1.58, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ 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2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C19H15Br_1.55", "Compound": "/C19/H15/Br/", "Density": 1.55, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C11H23Br_1.0494", "Compound": "/C11/H23/Br/", "Density": 1.0494, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C8H7Br_1.4025", "Compound": "/C8/H7/Br/", "Density": 1.4025, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source 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2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C4H8Br2_1.7893", "Compound": "/C4/H8/Br2/", "Density": 1.7893, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C4H4Br2_2.014", "Compound": "/C4/H4/Br2/", "Density": 2.014, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C10H14Br2O_1.854", "Compound": "/C10/H14/Br2/O/", "Density": 1.854, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source 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"C6H10Br2_1.7759", "Compound": "/C6/H10/Br2/", "Density": 1.7759, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C10H20Br2_1.335", "Compound": "/C10/H20/Br2/", "Density": 1.335, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C2H2Br2Cl2_2.135", "Compound": "/C2/H2/Br2/Cl2/", "Density": 2.135, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, 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1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C5H10Br2_1.6659", "Compound": "/C5/H10/Br2/", "Density": 1.6659, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C6H4Br2O_2.07", "Compound": "/C6/H4/Br2/O/", "Density": 2.07, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C3H6Br2_1.9324", "Compound": "/C3/H6/Br2/", "Density": 1.9324, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 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"gauss" ] }, { "Input Name": "C6H4Br3N_2.35", "Compound": "/C6/H4/Br3/N/", "Density": 2.35, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C4H7Br3_2.1835", "Compound": "/C4/H7/Br3/", "Density": 2.1835, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C4H7Br3_2.1692", "Compound": "/C4/H7/Br3/", "Density": 2.1692, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, 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"Input Name": "C2HBr3_2.708", "Compound": "/C2/H/Br3/", "Density": 2.708, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "CHBr3_2.8788", "Compound": "/C/H/Br3/", "Density": 2.8788, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, -0.5, 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 ], "Peak Width": [ 0.3, 0.6, 0.9, 1.2, 1.5, 1.8 ], "Peak Type": [ "gauss" ] }, { "Input Name": "C7H5Br3O_2.491", "Compound": "/C7/H5/Br3/O/", "Density": 2.491, "No Overlayer": 0, "Energy Gap": 4.0, "Simulation Def": [ "es" ], "Source Energy": [ "alka" ], "Source Energy Value": [ 1486.6 ], "Peak Shift": [ -3.0, -2.5, -2.0, -1.5, -1.0, 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