# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Ko-W-S-Lee-B-J--V-Pd-Y # implementation = 2013--Ko-W-S--V-Pd-Y--LAMMPS--ipr1 # composition = PdVY2 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 1.032826071e+02 1.032826071e+02 1.14 1.013386336e+02 1.013386336e+02 1.16 9.923621086e+01 9.923621086e+01 1.18 9.699883662e+01 9.699883662e+01 1.20 9.464798284e+01 9.464798284e+01 1.22 9.220323952e+01 9.220323952e+01 1.24 8.968245039e+01 8.968245039e+01 1.26 8.710183888e+01 8.710183888e+01 1.28 8.447612678e+01 8.447612678e+01 1.30 8.181864452e+01 8.181864452e+01 1.32 7.914143484e+01 7.914143484e+01 1.34 7.645534912e+01 7.645534912e+01 1.36 7.377013782e+01 7.377013782e+01 1.38 7.109453452e+01 7.109453452e+01 1.40 6.843633470e+01 6.843633470e+01 1.42 6.580246884e+01 6.580246884e+01 1.44 6.319907103e+01 6.319907103e+01 1.46 6.063154244e+01 6.063154244e+01 1.48 5.810461084e+01 5.810461084e+01 1.50 5.562238572e+01 5.562238572e+01 1.52 5.318840982e+01 5.318840982e+01 1.54 5.080570683e+01 5.080570683e+01 1.56 4.847682597e+01 4.847682597e+01 1.58 4.620388314e+01 4.620388314e+01 1.60 4.398859939e+01 4.398859939e+01 1.62 4.183233641e+01 4.183233641e+01 1.64 3.973612959e+01 3.973612959e+01 1.66 3.770071851e+01 3.770071851e+01 1.68 3.572657533e+01 3.572657533e+01 1.70 3.381393093e+01 3.381393093e+01 1.72 3.196279920e+01 3.196279920e+01 1.74 3.017299931e+01 3.017299931e+01 1.76 2.844417651e+01 2.844417651e+01 1.78 2.677582104e+01 2.677582104e+01 1.80 2.516728583e+01 2.516728583e+01 1.82 2.361780253e+01 2.361780253e+01 1.84 2.212649648e+01 2.212649648e+01 1.86 2.069240025e+01 2.069240025e+01 1.88 1.931446630e+01 1.931446630e+01 1.90 1.799157832e+01 1.799157832e+01 1.92 1.672256182e+01 1.672256182e+01 1.94 1.550619367e+01 1.550619367e+01 1.96 1.434121091e+01 1.434121091e+01 1.98 1.322631864e+01 1.322631864e+01 2.00 1.216019734e+01 1.216019734e+01 2.02 1.114150941e+01 1.114150941e+01 2.04 1.016890513e+01 1.016890513e+01 2.06 9.241028030e+00 9.241028030e+00 2.08 8.356519739e+00 8.356519739e+00 2.10 7.514024333e+00 7.514024333e+00 2.12 6.712192234e+00 6.712192234e+00 2.14 5.949683682e+00 5.949683682e+00 2.16 5.225171827e+00 5.225171827e+00 2.18 4.537345460e+00 4.537345460e+00 2.20 3.884911421e+00 3.884911421e+00 2.22 3.266596695e+00 3.266596695e+00 2.24 2.681150249e+00 2.681150249e+00 2.26 2.127344593e+00 2.127344593e+00 2.28 1.603977133e+00 1.603977133e+00 2.30 1.109871289e+00 1.109871289e+00 2.32 6.438774350e-01 6.438774350e-01 2.34 2.048736521e-01 2.048736521e-01 2.36 -2.082336707e-01 -2.082336707e-01 2.38 -5.965093907e-01 -5.965093907e-01 2.40 -9.609892904e-01 -9.609892904e-01 2.42 -1.302679883e+00 -1.302679883e+00 2.44 -1.622558321e+00 -1.622558321e+00 2.46 -1.921572404e+00 -1.921572404e+00 2.48 -2.200640674e+00 -2.200640674e+00 2.50 -2.460652591e+00 -2.460652591e+00 2.52 -2.702468769e+00 -2.702468769e+00 2.54 -2.926921291e+00 -2.926921291e+00 2.56 -3.134814058e+00 -3.134814058e+00 2.58 -3.326923200e+00 -3.326923200e+00 2.60 -3.503997524e+00 -3.503997524e+00 2.62 -3.666759001e+00 -3.666759001e+00 2.64 -3.815903275e+00 -3.815903275e+00 2.66 -3.952100212e+00 -3.952100212e+00 2.68 -4.075994460e+00 -4.075994460e+00 2.70 -4.188206029e+00 -4.188206029e+00 2.72 -4.289330890e+00 -4.289330890e+00 2.74 -4.379941584e+00 -4.379941584e+00 2.76 -4.460587833e+00 -4.460587833e+00 2.78 -4.531797164e+00 -4.531797164e+00 2.80 -4.594075534e+00 -4.594075534e+00 2.82 -4.647907952e+00 -4.647907952e+00 2.84 -4.693759110e+00 -4.693759110e+00 2.86 -4.732073999e+00 -4.732073999e+00 2.88 -4.763278526e+00 -4.763278526e+00 2.90 -4.787780132e+00 -4.787780132e+00 2.92 -4.805968393e+00 -4.805968393e+00 2.94 -4.818215614e+00 -4.818215614e+00 2.96 -4.824877425e+00 -4.824877425e+00 2.98 -4.826293351e+00 -4.826293351e+00 3.00 -4.822787388e+00 -4.822787388e+00 3.02 -4.814668551e+00 -4.814668551e+00 3.04 -4.802231427e+00 -4.802231427e+00 3.06 -4.785756704e+00 -4.785756704e+00 3.08 -4.765511694e+00 -4.765511694e+00 3.10 -4.741750838e+00 -4.741750838e+00 3.12 -4.714716205e+00 -4.714716205e+00 3.14 -4.684637973e+00 -4.684637973e+00 3.16 -4.651734895e+00 -4.651734895e+00 3.18 -4.616214762e+00 -4.616214762e+00 3.20 -4.578274838e+00 -4.578274838e+00 3.22 -4.538102296e+00 -4.538102296e+00 3.24 -4.495874631e+00 -4.495874631e+00 3.26 -4.451760063e+00 -4.451760063e+00 3.28 -4.405917932e+00 -4.405917932e+00 3.30 -4.358499071e+00 -4.358499071e+00 3.32 -4.309646177e+00 -4.309646177e+00 3.34 -4.259494158e+00 -4.259494158e+00 3.36 -4.208170479e+00 -4.208170479e+00 3.38 -4.155795491e+00 -4.155795491e+00 3.40 -4.102482745e+00 -4.102482745e+00 3.42 -4.048339301e+00 -4.048339301e+00 3.44 -3.993466025e+00 -3.993466025e+00 3.46 -3.937957867e+00 -3.937957867e+00 3.48 -3.881904143e+00 -3.881904143e+00 3.50 -3.825388791e+00 -3.825388791e+00 3.52 -3.768490629e+00 -3.768490629e+00 3.54 -3.711283596e+00 -3.711283596e+00 3.56 -3.653836990e+00 -3.653836990e+00 3.58 -3.596215688e+00 -3.596215688e+00 3.60 -3.538480366e+00 -3.538480366e+00 3.62 -3.480687706e+00 -3.480687706e+00 3.64 -3.422890595e+00 -3.422890595e+00 3.66 -3.365138318e+00 -3.365138318e+00 3.68 -3.307476741e+00 -3.307476741e+00 3.70 -3.249948487e+00 -3.249948487e+00 3.72 -3.192593107e+00 -3.192593107e+00 3.74 -3.135447242e+00 -3.135447242e+00 3.76 -3.078544778e+00 -3.078544778e+00 3.78 -3.021917001e+00 -3.021917001e+00 3.80 -2.965592736e+00 -2.965592736e+00 3.82 -2.909598487e+00 -2.909598487e+00 3.84 -2.853958572e+00 -2.853958572e+00 3.86 -2.798695248e+00 -2.798695248e+00 3.88 -2.743828837e+00 -2.743828837e+00 3.90 -2.689377842e+00 -2.689377842e+00 3.92 -2.635359062e+00 -2.635359062e+00 3.94 -2.581787705e+00 -2.581787705e+00 3.96 -2.528677486e+00 -2.528677486e+00 3.98 -2.476040738e+00 -2.476040738e+00 4.00 -2.423888504e+00 -2.423888504e+00 4.02 -2.372230636e+00 -2.372230636e+00 4.04 -2.321075884e+00 -2.321075884e+00 4.06 -2.270431987e+00 -2.270431987e+00 4.08 -2.220305758e+00 -2.220305758e+00 4.10 -2.170703167e+00 -2.170703167e+00 4.12 -2.121629419e+00 -2.121629419e+00 4.14 -2.073089037e+00 -2.073089037e+00 4.16 -2.025085929e+00 -2.025085929e+00 4.18 -1.977623467e+00 -1.977623467e+00 4.20 -1.930704554e+00 -1.930704554e+00 4.22 -1.884331687e+00 -1.884331687e+00 4.24 -1.838507030e+00 -1.838507030e+00 4.26 -1.793232463e+00 -1.793232463e+00 4.28 -1.748509653e+00 -1.748509653e+00 4.30 -1.704340098e+00 -1.704340098e+00 4.32 -1.660725186e+00 -1.660725186e+00 4.34 -1.617666240e+00 -1.617666240e+00 4.36 -1.575164564e+00 -1.575164564e+00 4.38 -1.533221482e+00 -1.533221482e+00 4.40 -1.491838377e+00 -1.491838377e+00 4.42 -1.451016721e+00 -1.451016721e+00 4.44 -1.410758103e+00 -1.410758103e+00 4.46 -1.371064251e+00 -1.371064251e+00 4.48 -1.331937052e+00 -1.331937052e+00 4.50 -1.293378561e+00 -1.293378561e+00 4.52 -1.255391007e+00 -1.255391007e+00 4.54 -1.217976799e+00 -1.217976799e+00 4.56 -1.181138514e+00 -1.181138514e+00 4.58 -1.144878892e+00 -1.144878892e+00 4.60 -1.109200816e+00 -1.109200816e+00 4.62 -1.074107294e+00 -1.074107294e+00 4.64 -1.039601425e+00 -1.039601425e+00 4.66 -1.005686373e+00 -1.005686373e+00 4.68 -9.723653247e-01 -9.723653247e-01 4.70 -9.396414514e-01 -9.396414514e-01 4.72 -9.075178600e-01 -9.075178600e-01 4.74 -8.759975459e-01 -8.759975459e-01 4.76 -8.450833409e-01 -8.450833409e-01 4.78 -8.147778600e-01 -8.147778600e-01 4.80 -7.850834472e-01 -7.850834472e-01 4.82 -7.560021209e-01 -7.560021209e-01 4.84 -7.275355201e-01 -7.275355201e-01 4.86 -6.996848526e-01 -6.996848526e-01 4.88 -6.724508448e-01 -6.724508448e-01 4.90 -6.458336953e-01 -6.458336953e-01 4.92 -6.198330323e-01 -6.198330323e-01 4.94 -5.944478760e-01 -5.944478760e-01 4.96 -5.696766057e-01 -5.696766057e-01 4.98 -5.455169333e-01 -5.455169333e-01 5.00 -5.219658829e-01 -5.219658829e-01 5.02 -4.990197766e-01 -4.990197766e-01 5.04 -4.766742277e-01 -4.766742277e-01 5.06 -4.549241399e-01 -4.549241399e-01 5.08 -4.337637139e-01 -4.337637139e-01 5.10 -4.131864601e-01 -4.131864601e-01 5.12 -3.930631885e-01 -3.930631885e-01 5.14 -3.656434611e-01 -3.656434611e-01 5.16 -3.137579865e-01 -3.137579865e-01 5.18 -3.037872909e-01 -3.037872909e-01 5.20 -3.049663890e-01 -3.049663890e-01 5.22 -2.933607087e-01 -2.933607087e-01 5.24 -2.820118967e-01 -2.820118967e-01 5.26 -2.709150519e-01 -2.709150519e-01 5.28 -2.600653430e-01 -2.600653430e-01 5.30 -2.494580093e-01 -2.494580093e-01 5.32 -2.390883605e-01 -2.390883605e-01 5.34 -2.289517771e-01 -2.289517771e-01 5.36 -2.190437101e-01 -2.190437101e-01 5.38 -2.093596815e-01 -2.093596815e-01 5.40 -1.998952833e-01 -1.998952833e-01 5.42 -1.906461785e-01 -1.906461785e-01 5.44 -1.816080999e-01 -1.816080999e-01 5.46 -1.727768502e-01 -1.727768502e-01 5.48 -1.641483018e-01 -1.641483018e-01 5.50 -1.557183960e-01 -1.557183960e-01 5.52 -1.474831430e-01 -1.474831430e-01 5.54 -1.394386214e-01 -1.394386214e-01 5.56 -1.315809774e-01 -1.315809774e-01 5.58 -1.239064244e-01 -1.239064244e-01 5.60 -1.164112426e-01 -1.164112426e-01 5.62 -1.090917781e-01 -1.090917781e-01 5.64 -1.019444428e-01 -1.019444428e-01 5.66 -9.496571317e-02 -9.496571317e-02 5.68 -8.815212984e-02 -8.815212984e-02 5.70 -8.150029703e-02 -8.150029703e-02 5.72 -7.500688171e-02 -7.500688171e-02 5.74 -6.866861296e-02 -6.866861296e-02 5.76 -6.248228119e-02 -6.248228119e-02 5.78 -5.644473745e-02 -5.644473745e-02 5.80 -5.055289266e-02 -5.055289266e-02 5.82 -4.480371689e-02 -4.480371689e-02 5.84 -3.919423856e-02 -3.919423856e-02 5.86 -3.372154369e-02 -3.372154369e-02 5.88 -2.838277513e-02 -2.838277513e-02 5.90 -2.317513180e-02 -2.317513180e-02 5.92 -1.922871239e-02 -1.922871239e-02 5.94 -3.064341892e-02 -3.064341892e-02 5.96 -8.302071932e-02 -8.302071932e-02 5.98 -1.337949199e-01 -1.337949199e-01 6.00 -7.802746321e-22 -7.790723557e-22