# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Wang-J-Oh-S-H-Lee-B-J--Cu-Mo # implementation = 2020--Wang-J--Cu-Mo--LAMMPS--ipr1 # composition = CuMo3 # 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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 7.790942465e+02 nan nan 1.06 7.216293306e+02 nan nan 1.08 6.682096291e+02 nan nan 1.10 6.185571893e+02 nan nan 1.12 5.724128750e+02 7.647297002e+02 nan 1.14 5.295351038e+02 7.126032882e+02 nan 1.16 4.896986729e+02 6.638858871e+02 7.750520386e+02 1.18 4.526936617e+02 6.183585368e+02 7.238111361e+02 1.20 4.183244051e+02 5.758162208e+02 6.758053765e+02 1.22 3.864085382e+02 5.360669819e+02 6.308352675e+02 1.24 3.567761024e+02 4.989310955e+02 5.887134434e+02 1.26 3.292687107e+02 4.642402931e+02 5.492639355e+02 1.28 3.037387710e+02 4.318370369e+02 5.123214865e+02 1.30 2.800487575e+02 4.015738380e+02 4.777309055e+02 1.32 2.580705336e+02 3.733126200e+02 4.453464612e+02 1.34 2.376847191e+02 3.469241210e+02 4.150313120e+02 1.36 2.187800984e+02 3.222873340e+02 3.866569695e+02 1.38 2.012530705e+02 2.992889833e+02 3.601027941e+02 1.40 1.850071334e+02 2.778230327e+02 3.352555215e+02 1.42 1.699524046e+02 2.577902262e+02 3.120088163e+02 1.44 1.560051731e+02 2.390976570e+02 2.902628535e+02 1.46 1.430874810e+02 2.216583634e+02 2.699239242e+02 1.48 1.311267343e+02 2.053909516e+02 2.509040655e+02 1.50 1.200553386e+02 1.902192408e+02 2.331207124e+02 1.52 1.098103594e+02 1.760719320e+02 2.164963701e+02 1.54 1.003332063e+02 1.628822972e+02 2.009583072e+02 1.56 9.156933681e+01 1.505878884e+02 1.864382659e+02 1.58 8.346798139e+01 1.391302652e+02 1.728721906e+02 1.60 7.598188643e+01 1.284547391e+02 1.601999723e+02 1.62 6.906707430e+01 1.185101352e+02 1.483652087e+02 1.64 6.268262037e+01 1.092485675e+02 1.373149786e+02 1.66 5.679044404e+01 1.006252296e+02 1.269996301e+02 1.68 5.135511473e+01 9.259819828e+01 1.173725809e+02 1.70 4.634367057e+01 8.512824958e+01 1.083901316e+02 1.72 4.172544925e+01 7.817868645e+01 1.000112896e+02 1.74 3.747193074e+01 7.171517749e+01 9.219760363e+01 1.76 3.355659017e+01 6.570560591e+01 8.491300894e+01 1.78 2.995476093e+01 6.011992801e+01 7.812368096e+01 1.80 2.664350715e+01 5.493004079e+01 7.179789846e+01 1.82 2.360150444e+01 5.010965782e+01 6.590591469e+01 1.84 2.080892925e+01 4.563419311e+01 6.041983642e+01 1.86 1.824735528e+01 4.148065233e+01 5.531351032e+01 1.88 1.589965718e+01 3.762753096e+01 5.056241616e+01 1.90 1.374992082e+01 3.405471891e+01 4.614356659e+01 1.92 1.178335950e+01 3.074341123e+01 4.203541293e+01 1.94 9.986236022e+00 2.767602448e+01 3.821775668e+01 1.96 8.345790064e+00 2.483611845e+01 3.467166648e+01 1.98 6.850170375e+00 2.220832286e+01 3.137940005e+01 2.00 5.488371833e+00 1.977826871e+01 2.832433091e+01 2.02 4.250176560e+00 1.753252404e+01 2.549087957e+01 2.04 3.126099252e+00 1.545853379e+01 2.286444889e+01 2.06 2.107336185e+00 1.354456341e+01 2.043136339e+01 2.08 1.185717665e+00 1.177964622e+01 1.817881231e+01 2.10 3.536638670e-01 1.015353396e+01 1.609479605e+01 2.12 -3.958564280e-01 8.656650638e+00 1.416807595e+01 2.14 -1.069364179e+00 7.280049239e+00 1.238812717e+01 2.16 -1.672905789e+00 6.015371229e+00 1.074509434e+01 2.18 -2.212086427e+00 4.854808640e+00 9.229750049e+00 2.20 -2.692100952e+00 3.791068590e+00 7.833455789e+00 2.22 -3.117762779e+00 2.817340050e+00 6.548125339e+00 2.24 -3.493530733e+00 1.927262762e+00 5.366190372e+00 2.26 -3.823534010e+00 1.114898117e+00 4.280568186e+00 2.28 -4.111595478e+00 3.747019255e-01 3.284631406e+00 2.30 -4.361253305e+00 -2.985010932e-01 2.372179557e+00 2.32 -4.575781112e+00 -9.095411709e-01 1.537412377e+00 2.34 -4.758206745e+00 -1.462925834e+00 7.749047773e-01 2.36 -4.911329697e+00 -1.962860804e+00 7.958334458e-02 2.38 -5.037737367e+00 -2.413269570e+00 -5.532957138e-01 2.40 -5.139820159e+00 -2.817811690e+00 -1.128167260e+00 2.42 -5.219785530e+00 -3.179899940e+00 -1.649176640e+00 2.44 -5.279671076e+00 -3.502716334e+00 -2.120197902e+00 2.46 -5.321356673e+00 -3.789227146e+00 -2.544850885e+00 2.48 -5.346575804e+00 -4.042196939e+00 -2.926517256e+00 2.50 -5.356926065e+00 -4.264201710e+00 -3.268355547e+00 2.52 -5.353878943e+00 -4.457641183e+00 -3.573315268e+00 2.54 -5.338788916e+00 -4.624750310e+00 -3.844150143e+00 2.56 -5.312901899e+00 -4.767610034e+00 -4.083430525e+00 2.58 -5.277363098e+00 -4.888157358e+00 -4.293555037e+00 2.60 -5.233224322e+00 -4.988194763e+00 -4.476761497e+00 2.62 -5.181450757e+00 -5.069399019e+00 -4.635137156e+00 2.64 -5.122927280e+00 -5.133329429e+00 -4.770628305e+00 2.66 -5.058464309e+00 -5.181435535e+00 -4.885049280e+00 2.68 -4.988803249e+00 -5.215064335e+00 -4.980090910e+00 2.70 -4.914621539e+00 -5.235467021e+00 -5.057328431e+00 2.72 -4.836537344e+00 -5.243805291e+00 -5.118228909e+00 2.74 -4.755113908e+00 -5.241157242e+00 -5.164158206e+00 2.76 -4.670863594e+00 -5.228522889e+00 -5.196387499e+00 2.78 -4.584251626e+00 -5.206829317e+00 -5.216099396e+00 2.80 -4.495699571e+00 -5.176935504e+00 -5.224393671e+00 2.82 -4.405588550e+00 -5.139636821e+00 -5.222292635e+00 2.84 -4.314262224e+00 -5.095669252e+00 -5.210746169e+00 2.86 -4.222029552e+00 -5.045713316e+00 -5.190636449e+00 2.88 -4.129167345e+00 -4.990397753e+00 -5.162782361e+00 2.90 -4.035922623e+00 -4.930302954e+00 -5.127943646e+00 2.92 -3.942514791e+00 -4.865964167e+00 -5.086824783e+00 2.94 -3.849137646e+00 -4.797874491e+00 -5.040078624e+00 2.96 -3.755961219e+00 -4.726487671e+00 -4.988309800e+00 2.98 -3.663133476e+00 -4.652220707e+00 -4.932077912e+00 3.00 -3.570781861e+00 -4.575456285e+00 -4.871900518e+00 3.02 -3.479014723e+00 -4.496545043e+00 -4.808255932e+00 3.04 -3.387922601e+00 -4.415807686e+00 -4.741585847e+00 3.06 -3.297579396e+00 -4.333536957e+00 -4.672297783e+00 3.08 -3.208043433e+00 -4.249999466e+00 -4.600767386e+00 3.10 -3.119358411e+00 -4.165437397e+00 -4.527340582e+00 3.12 -3.031554256e+00 -4.080070099e+00 -4.452335582e+00 3.14 -2.944647890e+00 -3.994095554e+00 -4.376044770e+00 3.16 -2.858643910e+00 -3.907691753e+00 -4.298736467e+00 3.18 -2.773535210e+00 -3.821017971e+00 -4.220656573e+00 3.20 -2.689303547e+00 -3.734215951e+00 -4.142030117e+00 3.22 -2.605920075e+00 -3.647411010e+00 -4.063062694e+00 3.24 -2.523345885e+00 -3.560713068e+00 -3.983941816e+00 3.26 -2.441532580e+00 -3.474217614e+00 -3.904838175e+00 3.28 -2.360422933e+00 -3.388006618e+00 -3.825906820e+00 3.30 -2.279951716e+00 -3.302149395e+00 -3.747288263e+00 3.32 -2.200046755e+00 -3.216703437e+00 -3.669109503e+00 3.34 -2.120630359e+00 -3.131715234e+00 -3.591484997e+00 3.36 -2.041621241e+00 -3.047221087e+00 -3.514517552e+00 3.38 -1.962937110e+00 -2.963247946e+00 -3.438299170e+00 3.40 -1.884498145e+00 -2.879814296e+00 -3.362911829e+00 3.42 -1.806231567e+00 -2.796931117e+00 -3.288428217e+00 3.44 -1.728077537e+00 -2.714602956e+00 -3.214912419e+00 3.46 -1.649996577e+00 -2.632829152e+00 -3.142420547e+00 3.48 -1.571978616e+00 -2.551605255e+00 -3.071001343e+00 3.50 -1.494053588e+00 -2.470924702e+00 -3.000696732e+00 3.52 -1.416303202e+00 -2.390780779e+00 -2.931542338e+00 3.54 -1.338873104e+00 -2.311168944e+00 -2.863567969e+00 3.56 -1.261984097e+00 -2.232089529e+00 -2.796798067e+00 3.58 -1.185940461e+00 -2.153550860e+00 -2.731252130e+00 3.60 -1.111132931e+00 -2.075572769e+00 -2.666945097e+00 3.62 -1.038033629e+00 -1.998190445e+00 -2.603887722e+00 3.64 -9.671805973e-01 -1.921458494e+00 -2.542086904e+00 3.66 -8.991506716e-01 -1.845454984e+00 -2.481546014e+00 3.68 -8.345214088e-01 -1.770285160e+00 -2.422265182e+00 3.70 -7.738252732e-01 -1.696084372e+00 -2.364241576e+00 3.72 -7.175017968e-01 -1.623019708e+00 -2.307469659e+00 3.74 -6.658550368e-01 -1.551289704e+00 -2.251941431e+00 3.76 -6.190236835e-01 -1.481121564e+00 -2.197646646e+00 3.78 -5.769693024e-01 -1.412765418e+00 -2.144573026e+00 3.80 -5.394848284e-01 -1.346485399e+00 -2.092706459e+00 3.82 -5.062214926e-01 -1.282547707e+00 -2.042031174e+00 3.84 -4.767290020e-01 -1.221206297e+00 -1.992529920e+00 3.86 -4.505018612e-01 -1.162687325e+00 -1.944184124e+00 3.88 -4.270245504e-01 -1.107173897e+00 -1.896974040e+00 3.90 -4.058096067e-01 -1.054792852e+00 -1.850878898e+00 3.92 -3.864249014e-01 -1.005605268e+00 -1.805877031e+00 3.94 -3.685088832e-01 -9.596019419e-01 -1.761946010e+00 3.96 -3.517747072e-01 -9.167045065e-01 -1.719062758e+00 3.98 -3.360056600e-01 -8.767720464e-01 -1.677203669e+00 4.00 -3.210449862e-01 -8.396123367e-01 -1.636344718e+00 4.02 -3.067831991e-01 -8.049962638e-01 -1.596461560e+00 4.04 -2.931453887e-01 -7.726736751e-01 -1.557529640e+00 4.06 -2.800801978e-01 -7.423888976e-01 -1.519524276e+00 4.08 -2.675512545e-01 -7.138944182e-01 -1.482420764e+00 4.10 -2.555311384e-01 -6.869616489e-01 -1.446194456e+00 4.12 -2.439975092e-01 -6.613882187e-01 -1.410820850e+00 4.14 -2.329308362e-01 -6.370017365e-01 -1.376275670e+00 4.16 -2.223131819e-01 -6.136603972e-01 -1.342534944e+00 4.18 -2.121276030e-01 -5.912510936e-01 -1.309575072e+00 4.20 -2.023578788e-01 -5.696858464e-01 -1.277372484e+00 4.22 -1.929883930e-01 -5.488973658e-01 -1.245902584e+00 4.24 -1.840040812e-01 -5.288344518e-01 -1.215143723e+00 4.26 -1.753904037e-01 -5.094577566e-01 -1.185081395e+00 4.28 -1.671333259e-01 -4.907362236e-01 -1.155690081e+00 4.30 -1.592193028e-01 -4.726443279e-01 -1.126949608e+00 4.32 -1.516352632e-01 -4.551600897e-01 -1.098840741e+00 4.34 -1.443685951e-01 -4.382637450e-01 -1.071345051e+00 4.36 -1.374071315e-01 -4.219369162e-01 -1.044444945e+00 4.38 -1.307391360e-01 -4.061621306e-01 -1.018123690e+00 4.40 -1.243532893e-01 -3.909225592e-01 -9.923654214e-01 4.42 -1.182386758e-01 -3.762018840e-01 -9.671551564e-01 4.44 -1.123847706e-01 -3.619842351e-01 -9.424787897e-01 4.46 -1.067814266e-01 -3.482541595e-01 -9.183230870e-01 4.48 -1.014188625e-01 -3.349966067e-01 -8.946756700e-01 4.50 -9.628765052e-02 -3.221969191e-01 -8.715249944e-01 4.52 -9.137870467e-02 -3.098408251e-01 -8.488603207e-01 4.54 -8.668326960e-02 -2.979144319e-01 -8.266716792e-01 4.56 -8.219290942e-02 -2.864042198e-01 -8.049498294e-01 4.58 -7.789949701e-02 -2.752970348e-01 -7.836862138e-01 4.60 -7.379520362e-02 -2.645800825e-01 -7.628729080e-01 4.62 -6.987248872e-02 -2.542409209e-01 -7.425025668e-01 4.64 -6.612409029e-02 -2.442674536e-01 -7.225683682e-01 4.66 -6.254301517e-02 -2.346479229e-01 -7.030639549e-01 4.68 -5.912253000e-02 -2.253709028e-01 -6.839833765e-01 4.70 -5.585615213e-02 -2.164252918e-01 -6.653210295e-01 4.72 -5.273764105e-02 -2.078003063e-01 -6.470716010e-01 4.74 -4.976098999e-02 -1.994854732e-01 -6.292300113e-01 4.76 -4.692041774e-02 -1.914706230e-01 -6.117913616e-01 4.78 -4.421036081e-02 -1.837458830e-01 -5.947508827e-01 4.80 -4.162546579e-02 -1.763016704e-01 -5.781038892e-01 4.82 -3.916053070e-02 -1.691286851e-01 -5.618457358e-01 4.84 -3.655652961e-02 -1.622179033e-01 -5.459717804e-01 4.86 -3.162366088e-02 -1.555605708e-01 -5.304773498e-01 4.88 -2.090516858e-01 -1.491481958e-01 -5.153577115e-01 4.90 -1.888163051e-01 -1.429725432e-01 -5.006080499e-01 4.92 -1.828390616e-01 -1.370256274e-01 -4.862234470e-01 4.94 -1.770434799e-01 -1.312997061e-01 -4.721988687e-01 4.96 -1.714244120e-01 -1.257872744e-01 -4.585291540e-01 4.98 -1.659768215e-01 -1.204810581e-01 -4.452090099e-01 5.00 -1.606957823e-01 -1.153740078e-01 -4.322330087e-01 5.02 -1.555764748e-01 -1.104592931e-01 -4.195955896e-01 5.04 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