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Commits (2)
material,exp_label,rA (AA),rB (AA),rX (AA),nA (Unitless),nB (Unitless),nX(Unitless),rA_rB_ratio (Unitless),rA_rX_ratio (Unitless),rB_rX_ratio (Unitless),rS_A (AA),rP_A (AA),Z_A (elem_charge),HOMO_A (eV),LUMO_A (eV),EA_A (eV),IP_A (eV),rS_B (AA),rP_B (AA),Z_B (elem_charge),HOMO_B (eV),LUMO_B (eV),EA_B (eV),IP_B (eV),rS_X (AA),rP_X (AA),Z_X (elem_charge),HOMO_X (eV),LUMO_X (eV),EA_X (eV),IP_X (eV)
material,exp_label,rA,rB,rX,nA,nB,nX,rA_rB_ratio,rA_rX_ratio,rB_rX_ratio,rS_A,rP_A,Z_A,HOMO_A,LUMO_A,EA_A,IP_A,rS_B,rP_B,Z_B,HOMO_B,LUMO_B,EA_B,IP_B,rS_X,rP_X,Z_X,HOMO_X,LUMO_X,EA_X,IP_X
AgBrO3,-1,1.28,0.31,1.4,1,5,-2,4.12903,0.914286,0.221429,1.3241,1.9044,47,-4.402160390415,-0.246293077848,-1.475586841115,7.755963446234,0.7514,0.8834,35,-7.858438651566,0.055110269518,-3.678150768848,12.554311776307,0.4608,0.4333,8,-9.03048535109,-0.068724319399,-3.078803552097,16.431365686422
AgCdBr3,-1,1.28,0.95,1.96,1,2,-1,1.34737,0.653061,0.484694,1.3241,1.9044,47,-4.402160390415,-0.246293077848,-1.475586841115,7.755963446234,1.2355,1.7966,48,-5.657022666373,-1.157118499889,0.948262350701,9.27192960197,0.7514,0.8834,35,-7.858438651566,0.055110269518,-3.678150768848,12.554311776307
PbAgBr3,-1,1.49,1.15,1.96,2,1,-1,1.29565,0.760204,0.586735,1.0396,1.4049,82,-3.496077579437,-3.496077699451,-0.883045121296,6.576347749492,1.3241,1.9044,47,-4.402160390415,-0.246293077848,-1.475586841115,7.755963446234,0.7514,0.8834,35,-7.858438651566,0.055110269518,-3.678150768848,12.554311776307
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