# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-K-H-Lee-B-J--Mg-Pb # implementation = 2018--Jang-H-S--Mg-Pb--LAMMPS--ipr1 # composition = MgPb2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 2.463656874e+02 1.06 2.338596564e+02 1.08 2.219494487e+02 1.10 2.106077517e+02 1.12 1.998084730e+02 1.14 1.895266863e+02 1.16 1.797385808e+02 1.18 1.704214118e+02 1.20 1.615534545e+02 1.22 1.531139585e+02 1.24 1.450831053e+02 1.26 1.374419672e+02 1.28 1.301724683e+02 1.30 1.232573466e+02 1.32 1.166801182e+02 1.34 1.104250432e+02 1.36 1.044770926e+02 1.38 9.882191690e+01 1.40 9.344581612e+01 1.42 8.833571100e+01 1.44 8.347911552e+01 1.46 7.886411055e+01 1.48 7.447931878e+01 1.50 7.031388057e+01 1.52 6.635743101e+01 1.54 6.260007785e+01 1.56 5.903238055e+01 1.58 5.564533005e+01 1.60 5.243032962e+01 1.62 4.937917640e+01 1.64 4.648404384e+01 1.66 4.373746485e+01 1.68 4.113231575e+01 1.70 3.866180086e+01 1.72 3.631943783e+01 1.74 3.409904355e+01 1.76 3.199472073e+01 1.78 3.000084507e+01 1.80 2.811205293e+01 1.82 2.632322965e+01 1.84 2.462949830e+01 1.86 2.302620895e+01 1.88 2.150892842e+01 1.90 2.007343049e+01 1.92 1.871568655e+01 1.94 1.743185659e+01 1.96 1.621828074e+01 1.98 1.507147099e+01 2.00 1.398810347e+01 2.02 1.296501094e+01 2.04 1.199917565e+01 2.06 1.108772254e+01 2.08 1.022791274e+01 2.10 9.417137314e+00 2.12 8.652911358e+00 2.14 7.932868280e+00 2.16 7.254754399e+00 2.18 6.616423752e+00 2.20 6.015833150e+00 2.22 5.451037440e+00 2.24 4.920184995e+00 2.26 4.421513392e+00 2.28 3.953345299e+00 2.30 3.514084532e+00 2.32 3.102212300e+00 2.34 2.716283613e+00 2.36 2.354923856e+00 2.38 2.016825514e+00 2.40 1.700745049e+00 2.42 1.405499913e+00 2.44 1.129965701e+00 2.46 8.730734273e-01 2.48 6.338069339e-01 2.50 4.112004066e-01 2.52 2.043360120e-01 2.54 1.234163594e-02 2.56 -1.656112700e-01 2.58 -3.303097485e-01 2.60 -4.825012985e-01 2.62 -6.228957509e-01 2.64 -7.521670556e-01 2.66 -8.709549896e-01 2.68 -9.798667838e-01 2.70 -1.079478678e+00 2.72 -1.170337403e+00 2.74 -1.252961593e+00 2.76 -1.327843137e+00 2.78 -1.395448465e+00 2.80 -1.456219773e+00 2.82 -1.510576198e+00 2.84 -1.558914929e+00 2.86 -1.601612278e+00 2.88 -1.639024687e+00 2.90 -1.671489707e+00 2.92 -1.699326909e+00 2.94 -1.722838773e+00 2.96 -1.742311524e+00 2.98 -1.758015931e+00 3.00 -1.770208071e+00 3.02 -1.779130044e+00 3.04 -1.785010690e+00 3.06 -1.788066226e+00 3.08 -1.788500886e+00 3.10 -1.786507515e+00 3.12 -1.782268143e+00 3.14 -1.775954526e+00 3.16 -1.767728667e+00 3.18 -1.757743306e+00 3.20 -1.746142392e+00 3.22 -1.733061530e+00 3.24 -1.718628407e+00 3.26 -1.702963196e+00 3.28 -1.686178944e+00 3.30 -1.668381941e+00 3.32 -1.649672067e+00 3.34 -1.630143125e+00 3.36 -1.609883160e+00 3.38 -1.588974761e+00 3.40 -1.567495344e+00 3.42 -1.545517429e+00 3.44 -1.523108898e+00 3.46 -1.500333243e+00 3.48 -1.477249799e+00 3.50 -1.453913968e+00 3.52 -1.430377433e+00 3.54 -1.406688357e+00 3.56 -1.382891577e+00 3.58 -1.359028788e+00 3.60 -1.335138710e+00 3.62 -1.311257258e+00 3.64 -1.287417700e+00 3.66 -1.263650797e+00 3.68 -1.239984956e+00 3.70 -1.216446352e+00 3.72 -1.193059063e+00 3.74 -1.169845190e+00 3.76 -1.146824968e+00 3.78 -1.124016876e+00 3.80 -1.101437744e+00 3.82 -1.079102845e+00 3.84 -1.057025992e+00 3.86 -1.035219622e+00 3.88 -1.013694886e+00 3.90 -9.924617202e-01 3.92 -9.715289258e-01 3.94 -9.509042390e-01 3.96 -9.305943976e-01 3.98 -9.106052049e-01 4.00 -8.909415900e-01 4.02 -8.716076646e-01 4.04 -8.526067773e-01 4.06 -8.339415641e-01 4.08 -8.156139972e-01 4.10 -7.976254302e-01 4.12 -7.799766412e-01 4.14 -7.626678737e-01 4.16 -7.456988751e-01 4.18 -7.290689326e-01 4.20 -7.127769078e-01 4.22 -6.968212691e-01 4.24 -6.812001218e-01 4.26 -6.659112370e-01 4.28 -6.509520789e-01 4.30 -6.363198298e-01 4.32 -6.220114144e-01 4.34 -6.080235225e-01 4.36 -5.943526299e-01 4.38 -5.809950186e-01 4.40 -5.679467952e-01 4.42 -5.552039091e-01 4.44 -5.427621684e-01 4.46 -5.306172556e-01 4.48 -5.187647423e-01 4.50 -5.072001024e-01 4.52 -4.959187253e-01 4.54 -4.849159271e-01 4.56 -4.741869625e-01 4.58 -4.637270345e-01 4.60 -4.535313045e-01 4.62 -4.435949008e-01 4.64 -4.339129277e-01 4.66 -4.244804727e-01 4.68 -4.152926140e-01 4.70 -4.063444270e-01 4.72 -3.976309910e-01 4.74 -3.891473943e-01 4.76 -3.808887401e-01 4.78 -3.728501511e-01 4.80 -3.650267742e-01 4.82 -3.574137844e-01 4.84 -3.500063890e-01 4.86 -3.427998310e-01 4.88 -3.357893922e-01 4.90 -3.289703961e-01 4.92 -3.223382108e-01 4.94 -3.158882515e-01 4.96 -3.096159824e-01 4.98 -3.035169189e-01 5.00 -2.975866296e-01 5.02 -2.918207376e-01 5.04 -2.862149222e-01 5.06 -2.807649203e-01 5.08 -2.754665273e-01 5.10 -2.703155986e-01 5.12 -2.653082047e-01 5.14 -2.604620502e-01 5.16 -2.559312491e-01 5.18 -2.518807456e-01 5.20 -2.477730323e-01 5.22 -2.436562532e-01 5.24 -2.396362433e-01 5.26 -2.357105053e-01 5.28 -2.318765761e-01 5.30 -2.281320284e-01 5.32 -2.244744709e-01 5.34 -2.209015495e-01 5.36 -2.174109477e-01 5.38 -2.140003875e-01 5.40 -2.106676298e-01 5.42 -2.074104751e-01 5.44 -2.042267643e-01 5.46 -2.011143786e-01 5.48 -1.980712404e-01 5.50 -1.950953137e-01 5.52 -1.921846043e-01 5.54 -1.893371603e-01 5.56 -1.865510723e-01 5.58 -1.838244738e-01 5.60 -1.811555415e-01 5.62 -1.785424952e-01 5.64 -1.759835985e-01 5.66 -1.734771584e-01 5.68 -1.710215257e-01 5.70 -1.686150952e-01 5.72 -1.662563054e-01 5.74 -1.639436388e-01 5.76 -1.616756216e-01 5.78 -1.594508239e-01 5.80 -1.572678593e-01 5.82 -1.551253852e-01 5.84 -1.530221018e-01 5.86 -1.509567529e-01 5.88 -1.489281246e-01 5.90 -1.469350457e-01 5.92 -1.447741369e-01 5.94 -1.397994681e-01 5.96 -1.237135435e-01 5.98 -7.747259273e-02 6.00 -1.014151400e-22