# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jang-H-S-Kim-K-M-Lee-B-J--Zn-Mg # implementation = 2018--Jang-H-S--Zn-Mg--LAMMPS--ipr1 # composition = MgZn2 # 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 2.751113367e+01 1.06 2.757681818e+01 1.08 2.753313430e+01 1.10 2.739060933e+01 1.12 2.715918508e+01 1.14 2.684822315e+01 1.16 2.646651705e+01 1.18 2.602230376e+01 1.20 2.552328045e+01 1.22 2.497662023e+01 1.24 2.438899173e+01 1.26 2.376657754e+01 1.28 2.311509537e+01 1.30 2.243981782e+01 1.32 2.174559422e+01 1.34 2.103687084e+01 1.36 2.031771264e+01 1.38 1.959182329e+01 1.40 1.886256621e+01 1.42 1.813298403e+01 1.44 1.740581850e+01 1.46 1.668352900e+01 1.48 1.596831124e+01 1.50 1.526211446e+01 1.52 1.456665878e+01 1.54 1.388345105e+01 1.56 1.321380074e+01 1.58 1.255883439e+01 1.60 1.191950995e+01 1.62 1.129662995e+01 1.64 1.069085428e+01 1.66 1.010271201e+01 1.68 9.532612787e+00 1.70 8.980857314e+00 1.72 8.447647450e+00 1.74 7.933095426e+00 1.76 7.437232707e+00 1.78 6.960018062e+00 1.80 6.501345278e+00 1.82 6.061050173e+00 1.84 5.638917258e+00 1.86 5.234685789e+00 1.88 4.848055482e+00 1.90 4.478691686e+00 1.92 4.126230254e+00 1.94 3.790281931e+00 1.96 3.470436464e+00 1.98 3.166266292e+00 2.00 2.877329989e+00 2.02 2.603175336e+00 2.04 2.343342171e+00 2.06 2.097364917e+00 2.08 1.864774923e+00 2.10 1.645102515e+00 2.12 1.437878883e+00 2.14 1.242637734e+00 2.16 1.058916784e+00 2.18 8.862590541e-01 2.20 7.242140413e-01 2.22 5.723387067e-01 2.24 4.301983607e-01 2.26 2.973674007e-01 2.28 1.734299539e-01 2.30 5.798040012e-02 2.32 -4.937618602e-02 2.34 -1.490236927e-01 2.36 -2.413346950e-01 2.38 -3.266702620e-01 2.40 -4.053798178e-01 2.42 -4.778010704e-01 2.44 -5.442599845e-01 2.46 -6.050708089e-01 2.48 -6.605361386e-01 2.50 -7.109470200e-01 2.52 -7.565830844e-01 2.54 -7.977127137e-01 2.56 -8.345932282e-01 2.58 -8.674710989e-01 2.60 -8.965821756e-01 2.62 -9.221519336e-01 2.64 -9.443957308e-01 2.66 -9.635190781e-01 2.68 -9.797179165e-01 2.70 -9.931789017e-01 2.72 -1.004079694e+00 2.74 -1.012589249e+00 2.76 -1.018868117e+00 2.78 -1.023068731e+00 2.80 -1.025335707e+00 2.82 -1.025806135e+00 2.84 -1.024609869e+00 2.86 -1.021869814e+00 2.88 -1.017702208e+00 2.90 -1.012216903e+00 2.92 -1.005517635e+00 2.94 -9.977022947e-01 2.96 -9.888631843e-01 2.98 -9.790872762e-01 3.00 -9.684564596e-01 3.02 -9.570477819e-01 3.04 -9.449336832e-01 3.06 -9.321822230e-01 3.08 -9.188573001e-01 3.10 -9.050188650e-01 3.12 -8.907231243e-01 3.14 -8.760227387e-01 3.16 -8.609670124e-01 3.18 -8.456020762e-01 3.20 -8.299710627e-01 3.22 -8.141142738e-01 3.24 -7.980693419e-01 3.26 -7.818713834e-01 3.28 -7.655531452e-01 3.30 -7.491451441e-01 3.32 -7.326758004e-01 3.34 -7.161715633e-01 3.36 -6.996570310e-01 3.38 -6.831550640e-01 3.40 -6.666868916e-01 3.42 -6.502722133e-01 3.44 -6.339292937e-01 3.46 -6.176750514e-01 3.48 -6.015251429e-01 3.50 -5.854940404e-01 3.52 -5.695951054e-01 3.54 -5.538406560e-01 3.56 -5.382420301e-01 3.58 -5.228096445e-01 3.60 -5.075530480e-01 3.62 -4.924809722e-01 3.64 -4.776013772e-01 3.66 -4.629214938e-01 3.68 -4.484478624e-01 3.70 -4.341863691e-01 3.72 -4.201422779e-01 3.74 -4.063202611e-01 3.76 -3.927244269e-01 3.78 -3.793583450e-01 3.80 -3.662250702e-01 3.82 -3.533271645e-01 3.84 -3.406667173e-01 3.86 -3.282453657e-01 3.88 -3.160643122e-01 3.90 -3.041243432e-01 3.92 -2.924258461e-01 3.94 -2.809688265e-01 3.96 -2.697529251e-01 3.98 -2.587774349e-01 4.00 -2.480413179e-01 4.02 -2.375432229e-01 4.04 -2.272815030e-01 4.06 -2.172542335e-01 4.08 -2.074592305e-01 4.10 -1.978940698e-01 4.12 -1.885561059e-01 4.14 -1.794424915e-01 4.16 -1.705501972e-01 4.18 -1.618760311e-01 4.20 -1.534166593e-01 4.22 -1.451686248e-01 4.24 -1.371283678e-01 4.26 -1.292922442e-01 4.28 -1.216565449e-01 4.30 -1.142175140e-01 4.32 -1.069713659e-01 4.34 -9.991430288e-02 4.36 -9.304253111e-02 4.38 -8.635227632e-02 4.40 -7.983979897e-02 4.42 -7.350140887e-02 4.44 -6.733347936e-02 4.46 -6.133246130e-02 4.48 -5.549489686e-02 4.50 -4.981743310e-02 4.52 -4.429683545e-02 4.54 -3.893000076e-02 4.56 -3.371396992e-02 4.58 -2.864593928e-02 4.60 -2.372327070e-02 4.62 -1.894349916e-02 4.64 -1.430433737e-02 4.66 -9.803676449e-03 4.68 -5.439581736e-03 4.70 -1.210283156e-03 4.72 2.885840461e-03 4.74 6.850283271e-03 4.76 1.068444032e-02 4.78 1.438964086e-02 4.80 1.796718586e-02 4.82 2.141838846e-02 4.84 2.474461520e-02 4.86 2.794732620e-02 4.88 3.102811216e-02 4.90 3.398872603e-02 4.92 3.683110786e-02 4.94 3.955740131e-02 4.96 4.216996113e-02 4.98 4.467135145e-02 5.00 4.706433504e-02 5.02 4.935185461e-02 5.04 5.153700722e-02 5.06 5.362301365e-02 5.08 5.561318421e-02 5.10 5.751088308e-02 5.12 5.931565237e-02 5.14 6.077435667e-02 5.16 6.081061501e-02 5.18 5.848193906e-02 5.20 5.752877558e-02 5.22 5.917742634e-02 5.24 6.075440793e-02 5.26 6.226221915e-02 5.28 6.370324756e-02 5.30 6.507976730e-02 5.32 6.639394018e-02 5.34 6.764781923e-02 5.36 6.884335420e-02 5.38 6.998239819e-02 5.40 7.106671513e-02 5.42 7.209798736e-02 5.44 7.307782317e-02 5.46 7.400776381e-02 5.48 7.488929008e-02 5.50 7.572382804e-02 5.52 7.651275412e-02 5.54 7.725739942e-02 5.56 7.795905340e-02 5.58 7.861896686e-02 5.60 7.923835449e-02 5.62 7.981839694e-02 5.64 8.036024251e-02 5.66 8.086500858e-02 5.68 8.133378280e-02 5.70 8.176762413e-02 5.72 8.216756369e-02 5.74 8.253460561e-02 5.76 8.286972774e-02 5.78 8.317388230e-02 5.80 8.344799652e-02 5.82 8.369297328e-02 5.84 8.390969162e-02 5.86 8.409900735e-02 5.88 8.426175354e-02 5.90 8.439874106e-02 5.92 8.422979205e-02 5.94 8.016089365e-02 5.96 6.346706791e-02 5.98 2.837900273e-02 6.00 2.045855954e-24