# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = W3Zr # 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 2023-04-18 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 5.454402558e+03 nan nan 0.92 4.514878453e+03 nan nan 0.94 3.744108396e+03 nan nan 0.96 3.120499317e+03 nan nan 0.98 2.615860159e+03 5.592764463e+03 nan 1.00 2.178340564e+03 4.669923520e+03 nan 1.02 1.801697274e+03 3.923925129e+03 5.150210215e+03 1.04 1.476049620e+03 3.311125389e+03 4.340520022e+03 1.06 1.207302734e+03 2.779707757e+03 3.653114437e+03 1.08 9.909215412e+02 2.336243604e+03 3.069406719e+03 1.10 8.173644672e+02 1.964196679e+03 2.569887773e+03 1.12 6.811534498e+02 1.642056052e+03 2.153997783e+03 1.14 5.715643973e+02 1.365987868e+03 1.801932898e+03 1.16 4.814433509e+02 1.139812524e+03 1.504414369e+03 1.18 4.091598760e+02 9.592257579e+02 1.255750131e+03 1.20 3.497899980e+02 8.086802084e+02 1.050165839e+03 1.22 3.008948244e+02 6.829112834e+02 8.818952409e+02 1.24 2.585999694e+02 5.779897621e+02 7.489736850e+02 1.26 2.213971272e+02 4.909848081e+02 6.413610616e+02 1.28 1.879932174e+02 4.216855865e+02 5.516384689e+02 1.30 1.588324359e+02 3.657135170e+02 4.763342752e+02 1.32 1.339665783e+02 3.174547970e+02 4.133508227e+02 1.34 1.129542134e+02 2.753025931e+02 3.625162239e+02 1.36 9.485501962e+01 2.392871468e+02 3.215059741e+02 1.38 7.937226546e+01 2.085261055e+02 2.845380744e+02 1.40 6.658299960e+01 1.821844153e+02 2.508857715e+02 1.42 5.641134975e+01 1.598872011e+02 2.199986582e+02 1.44 4.877685066e+01 1.407301498e+02 1.913281788e+02 1.46 4.318016503e+01 1.236531478e+02 1.656548307e+02 1.48 3.845234831e+01 1.084403127e+02 1.432173645e+02 1.50 3.438217697e+01 9.477992646e+01 1.228870004e+02 1.52 3.089550243e+01 8.244538298e+01 1.045174187e+02 1.54 2.801201925e+01 7.162047428e+01 8.844586065e+01 1.56 2.570031734e+01 6.240377899e+01 7.464304660e+01 1.58 2.394668739e+01 5.474051653e+01 6.320686336e+01 1.60 2.256083185e+01 4.815558202e+01 5.398132093e+01 1.62 2.131956058e+01 4.255555224e+01 4.683097913e+01 1.64 2.004778668e+01 3.756335945e+01 4.129687442e+01 1.66 1.866190346e+01 3.285755673e+01 3.692724465e+01 1.68 1.724755895e+01 2.859015372e+01 3.365898407e+01 1.70 1.587307620e+01 2.489693158e+01 3.099515686e+01 1.72 1.458291649e+01 2.188369609e+01 2.865850227e+01 1.74 1.339743578e+01 1.952069080e+01 2.665328379e+01 1.76 1.231652848e+01 1.772514893e+01 2.495539181e+01 1.78 1.132587357e+01 1.639485746e+01 2.351895124e+01 1.80 1.040468455e+01 1.530724627e+01 2.228907864e+01 1.82 9.523292002e+00 1.439934800e+01 2.121275317e+01 1.84 8.645011750e+00 1.362288998e+01 2.020282727e+01 1.86 7.773712052e+00 1.295269067e+01 1.915983735e+01 1.88 6.912138630e+00 1.239593282e+01 1.803814916e+01 1.90 6.060454943e+00 1.194651801e+01 1.686623989e+01 1.92 5.208978321e+00 1.156204916e+01 1.567666659e+01 1.94 4.362593974e+00 1.122084316e+01 1.449997526e+01 1.96 3.528520471e+00 1.081736794e+01 1.336160473e+01 1.98 2.711634378e+00 1.031985725e+01 1.228092557e+01 2.00 1.913050469e+00 9.725265800e+00 1.125300796e+01 2.02 1.128973128e+00 9.038544380e+00 1.024225688e+01 2.04 3.605100075e-01 8.270796004e+00 9.268560363e+00 2.06 -3.915649814e-01 7.437323196e+00 8.349228974e+00 2.08 -1.125775982e+00 6.555748990e+00 7.495598208e+00 2.10 -1.838985379e+00 5.644342179e+00 6.713798567e+00 2.12 -2.526092915e+00 4.720634768e+00 6.005570021e+00 2.14 -3.184036227e+00 3.800386776e+00 5.368909096e+00 2.16 -3.814695256e+00 2.896925115e+00 4.798449580e+00 2.18 -4.414960155e+00 2.020853864e+00 4.276844830e+00 2.20 -4.980799519e+00 1.180100035e+00 3.741383989e+00 2.22 -5.508329778e+00 3.802245952e-01 3.160402824e+00 2.24 -5.996116969e+00 -3.775866269e-01 2.523661108e+00 2.26 -6.443052291e+00 -1.093658579e+00 1.829073794e+00 2.28 -6.847337233e+00 -1.766803125e+00 1.086579940e+00 2.30 -7.208986301e+00 -2.396302314e+00 3.101627409e-01 2.32 -7.529751613e+00 -2.980092147e+00 -4.835847828e-01 2.34 -7.812684644e+00 -3.524960321e+00 -1.276997464e+00 2.36 -8.061426941e+00 -4.039155537e+00 -2.052837768e+00 2.38 -8.279327589e+00 -4.525173820e+00 -2.795618322e+00 2.40 -8.468523904e+00 -4.984853896e+00 -3.492629132e+00 2.42 -8.631596893e+00 -5.419465840e+00 -4.134587492e+00 2.44 -8.771396565e+00 -5.829592727e+00 -4.715875266e+00 2.46 -8.890622942e+00 -6.213079766e+00 -5.234379328e+00 2.48 -8.991656073e+00 -6.570138721e+00 -5.690998741e+00 2.50 -9.076442891e+00 -6.901788950e+00 -6.088919666e+00 2.52 -9.146449428e+00 -7.209030774e+00 -6.432780258e+00 2.54 -9.202676885e+00 -7.492644666e+00 -6.727850123e+00 2.56 -9.245730934e+00 -7.747888438e+00 -6.979332468e+00 2.58 -9.275926596e+00 -7.971256490e+00 -7.195771628e+00 2.60 -9.293407206e+00 -8.165797005e+00 -7.389727111e+00 2.62 -9.298255519e+00 -8.334921747e+00 -7.565562885e+00 2.64 -9.290577994e+00 -8.482159177e+00 -7.726485770e+00 2.66 -9.270335113e+00 -8.610864915e+00 -7.873676156e+00 2.68 -9.237350183e+00 -8.723922768e+00 -8.006810918e+00 2.70 -9.191951337e+00 -8.823473301e+00 -8.128010084e+00 2.72 -9.134376094e+00 -8.910704319e+00 -8.239354786e+00 2.74 -9.065329223e+00 -8.986201322e+00 -8.342862499e+00 2.76 -8.985889015e+00 -9.050927147e+00 -8.440450194e+00 2.78 -8.897234748e+00 -9.105664960e+00 -8.533811862e+00 2.80 -8.800626244e+00 -9.150952534e+00 -8.624222140e+00 2.82 -8.697372551e+00 -9.187108924e+00 -8.711273086e+00 2.84 -8.588791073e+00 -9.214270765e+00 -8.790975818e+00 2.86 -8.476159347e+00 -9.232435334e+00 -8.863630449e+00 2.88 -8.360662444e+00 -9.241507230e+00 -8.929817190e+00 2.90 -8.243339508e+00 -9.241345480e+00 -8.989862040e+00 2.92 -8.125033273e+00 -9.231807971e+00 -9.043868328e+00 2.94 -8.006346401e+00 -9.212790466e+00 -9.091752625e+00 2.96 -7.887608291e+00 -9.184257918e+00 -9.133280545e+00 2.98 -7.768855424e+00 -9.146266431e+00 -9.168099275e+00 3.00 -7.649827628e+00 -9.098974876e+00 -9.195765167e+00 3.02 -7.529981600e+00 -9.042645962e+00 -9.215766278e+00 3.04 -7.408521981e+00 -8.977637252e+00 -9.227540999e+00 3.06 -7.284445329e+00 -8.904383341e+00 -9.230494832e+00 3.08 -7.156733320e+00 -8.823371035e+00 -9.224017712e+00 3.10 -7.024681796e+00 -8.735109829e+00 -9.207504144e+00 3.12 -6.887675802e+00 -8.640100325e+00 -9.180377759e+00 3.14 -6.745182374e+00 -8.538803365e+00 -9.142120963e+00 3.16 -6.596781983e+00 -8.431612582e+00 -9.093178069e+00 3.18 -6.442194370e+00 -8.318832771e+00 -9.034434658e+00 3.20 -6.281297995e+00 -8.200666044e+00 -8.966121434e+00 3.22 -6.114142639e+00 -8.077207049e+00 -8.888572786e+00 3.24 -5.940954981e+00 -7.948454771e+00 -8.802220578e+00 3.26 -5.762137240e+00 -7.815130932e+00 -8.707583694e+00 3.28 -5.578259217e+00 -7.678051731e+00 -8.605253869e+00 3.30 -5.390044260e+00 -7.537617967e+00 -8.495878371e+00 3.32 -5.198349876e+00 -7.394201260e+00 -8.380140212e+00 3.34 -5.004143845e+00 -7.248139560e+00 -8.258736706e+00 3.36 -4.808476835e+00 -7.099733676e+00 -8.132357237e+00 3.38 -4.612452594e+00 -6.949245071e+00 -8.001661218e+00 3.40 -4.417196889e+00 -6.796895070e+00 -7.867257189e+00 3.42 -4.223826369e+00 -6.642865647e+00 -7.729684040e+00 3.44 -4.033418554e+00 -6.487301817e+00 -7.589395262e+00 3.46 -3.846984092e+00 -6.330315664e+00 -7.446747045e+00 3.48 -3.665442350e+00 -6.171991866e+00 -7.301990888e+00 3.50 -3.489601276e+00 -6.012394551e+00 -7.155271234e+00 3.52 -3.320142315e+00 -5.851575197e+00 -7.006628390e+00 3.54 -3.157610945e+00 -5.689581238e+00 -6.856006782e+00 3.56 -3.002413170e+00 -5.526464968e+00 -6.703268319e+00 3.58 -2.854818080e+00 -5.362292333e+00 -6.548210400e+00 3.60 -2.714966296e+00 -5.197151162e+00 -6.390587809e+00 3.62 -2.582883872e+00 -5.031158455e+00 -6.230137574e+00 3.64 -2.457530130e+00 -4.864466359e+00 -6.066605612e+00 3.66 -2.335918250e+00 -4.697266563e+00 -5.899773913e+00 3.68 -2.217649150e+00 -4.529792913e+00 -5.729486872e+00 3.70 -2.102482086e+00 -4.362322180e+00 -5.555675430e+00 3.72 -1.990172276e+00 -4.195172970e+00 -5.378377712e+00 3.74 -1.880487866e+00 -4.028702926e+00 -5.197756738e+00 3.76 -1.773224907e+00 -3.863304405e+00 -5.014573008e+00 3.78 -1.668219702e+00 -3.699398933e+00 -4.829601699e+00 3.80 -1.565358090e+00 -3.537430763e+00 -4.643334916e+00 3.82 -1.464581366e+00 -3.377859902e+00 -4.456332713e+00 3.84 -1.365888770e+00 -3.221154980e+00 -4.269211082e+00 3.86 -1.269336638e+00 -3.067362936e+00 -4.082627371e+00 3.88 -1.175034499e+00 -2.915701181e+00 -3.897263837e+00 3.90 -1.083138525e+00 -2.766505041e+00 -3.713810054e+00 3.92 -9.938428768e-01 -2.620178963e+00 -3.532945015e+00 3.94 -9.073695513e-01 -2.477113049e+00 -3.355319712e+00 3.96 -8.239573857e-01 -2.337676878e+00 -3.181540961e+00 3.98 -7.438508576e-01 -2.202214251e+00 -3.012157173e+00 4.00 -6.672892967e-01 -2.071038973e+00 -2.847646621e+00 4.02 -5.944970457e-01 -1.944431698e+00 -2.688408660e+00 4.04 -5.256750194e-01 -1.822637837e+00 -2.534758156e+00 4.06 -4.609939941e-01 -1.705866473e+00 -2.386923247e+00 4.08 -4.005898462e-01 -1.594290189e+00 -2.245046366e+00 4.10 -3.445608312e-01 -1.488045715e+00 -2.109188341e+00 4.12 -2.929668834e-01 -1.387235254e+00 -1.979335205e+00 4.14 -2.458308125e-01 -1.291928390e+00 -1.855407273e+00 4.16 -2.031411883e-01 -1.202164438e+00 -1.737269956e+00 4.18 -1.648566389e-01 -1.117955145e+00 -1.624745734e+00 4.20 -1.309112435e-01 -1.039287636e+00 -1.517626689e+00 4.22 -1.012206793e-01 -9.660093846e-01 -1.415687029e+00 4.24 -7.568877347e-02 -8.968116724e-01 -1.318695084e+00 4.26 -5.421412990e-02 -8.312255595e-01 -1.226424313e+00 4.28 -3.669651788e-02 -7.691082671e-01 -1.138662954e+00 4.30 -2.304275049e-02 -7.103284539e-01 -1.055222071e+00 4.32 -1.317181702e-02 -6.547694214e-01 -9.759418156e-01 4.34 -7.019078377e-03 -6.023314899e-01 -9.006958741e-01 4.36 -4.199227692e-03 -5.529335734e-01 -8.293941241e-01 4.38 -2.365245833e-03 -5.065140170e-01 -7.619836416e-01 4.40 -1.062298894e-03 -4.630307828e-01 -6.984482498e-01 4.42 -2.771402113e-04 -4.224610877e-01 -6.388068558e-01 4.44 -5.854549920e-07 -3.848006075e-01 -5.831108525e-01 4.46 -1.787078329e-15 -3.494296276e-01 -5.304532863e-01 4.48 -1.787078329e-15 -3.156224035e-01 -4.797760205e-01 4.50 -1.787078329e-15 -2.834219102e-01 -4.312257276e-01 4.52 -1.787078329e-15 -2.528700251e-01 -3.849418704e-01 4.54 -1.787078329e-15 -2.240044369e-01 -3.410502291e-01 4.56 -1.787078329e-15 -1.968574855e-01 -2.996598716e-01 4.58 -1.787078329e-15 -1.714553291e-01 -2.608610672e-01 4.60 -1.787078329e-15 -1.478174493e-01 -2.247241563e-01 4.62 -1.787078329e-15 -1.259564958e-01 -1.912993488e-01 4.64 -1.787078329e-15 -1.058784488e-01 -1.606173838e-01 4.66 -1.787078329e-15 -8.758307534e-02 -1.326909555e-01 4.68 -1.787078329e-15 -7.106463685e-02 -1.075167857e-01 4.70 -1.787078329e-15 -5.631280270e-02 -8.507820487e-02 4.72 -1.787078329e-15 -4.331371814e-02 -6.534809842e-02 4.74 -1.787078329e-15 -3.205117137e-02 -4.829206807e-02 4.76 -1.787078329e-15 -2.250780467e-02 -3.387166408e-02 4.78 -1.787078329e-15 -1.466631562e-02 -2.204755018e-02 4.80 -1.787078329e-15 -8.510597502e-03 -1.278247520e-02 4.82 -1.787078329e-15 -4.026772405e-03 -6.043939018e-03 4.84 -1.787078329e-15 -1.204076134e-03 -1.806456646e-03 4.86 -1.787078329e-15 -3.556037938e-05 -5.334087007e-05 4.88 -1.787078329e-15 -1.787078329e-15 -1.787078329e-15 4.90 -1.787078329e-15 -1.787078329e-15 -1.787078329e-15 4.92 -1.787078329e-15 -1.787078329e-15 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