# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Plummer-G-Tucker-G-J--Ti-Si-C # implementation = 2019--Plummer-G--Ti-Si-C--LAMMPS--ipr1 # composition = CSi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan 7.929056581e+03 7.929056581e+03 nan nan 0.64 nan nan nan nan 7.066285034e+03 7.066285034e+03 nan nan 0.66 nan nan nan nan 6.309319189e+03 6.309319189e+03 nan nan 0.68 nan nan nan nan 5.640233348e+03 5.640233348e+03 nan nan 0.70 nan nan nan nan 5.046210047e+03 5.046210047e+03 nan nan 0.72 7.081134931e+03 7.081134931e+03 nan nan 4.521093185e+03 4.521093185e+03 nan nan 0.74 6.362936311e+03 6.362936311e+03 nan nan 4.058858086e+03 4.058858086e+03 nan nan 0.76 5.725075355e+03 5.725075355e+03 nan nan 3.649535872e+03 3.649535872e+03 nan nan 0.78 5.155823492e+03 5.155823492e+03 6.855954016e+03 6.855954016e+03 3.282565931e+03 3.282565931e+03 nan nan 0.80 4.644737890e+03 4.644737890e+03 6.184262907e+03 6.184262907e+03 2.952775201e+03 2.952775201e+03 6.398996257e+03 6.398996257e+03 0.82 4.186432354e+03 4.186432354e+03 5.583521042e+03 5.583521042e+03 2.659953668e+03 2.659953668e+03 5.774049986e+03 5.774049986e+03 0.84 3.777331718e+03 3.777331718e+03 5.047517490e+03 5.047517490e+03 2.399626351e+03 2.399626351e+03 5.214567810e+03 5.214567810e+03 0.86 3.411671325e+03 3.411671325e+03 4.566991171e+03 4.566991171e+03 2.165194332e+03 2.165194332e+03 4.713646930e+03 4.713646930e+03 0.88 3.084184901e+03 3.084184901e+03 4.133449118e+03 4.133449118e+03 1.954679294e+03 1.954679294e+03 4.265326140e+03 4.265326140e+03 0.90 2.787387408e+03 2.787387408e+03 3.742803737e+03 3.742803737e+03 1.765909183e+03 1.765909183e+03 3.863163526e+03 3.863163526e+03 0.92 2.518007656e+03 2.518007656e+03 3.390430142e+03 3.390430142e+03 1.594562763e+03 1.594562763e+03 3.500719859e+03 3.500719859e+03 0.94 2.276041611e+03 2.276041611e+03 3.073377487e+03 3.073377487e+03 1.439551674e+03 1.439551674e+03 3.172144472e+03 3.172144472e+03 0.96 2.060367842e+03 2.060367842e+03 2.785774757e+03 2.785774757e+03 1.300409722e+03 1.300409722e+03 2.874120523e+03 2.874120523e+03 0.98 1.865248620e+03 1.865248620e+03 2.524773908e+03 2.524773908e+03 1.176656048e+03 1.176656048e+03 2.604091230e+03 2.604091230e+03 1.00 1.688485005e+03 1.688485005e+03 2.288237219e+03 2.288237219e+03 1.065227306e+03 1.065227306e+03 2.360847588e+03 2.360847588e+03 1.02 1.529039177e+03 1.529039177e+03 2.074773865e+03 2.074773865e+03 9.637685719e+02 9.637685719e+02 2.141075247e+03 2.141075247e+03 1.04 1.385268483e+03 1.385268483e+03 1.882833326e+03 1.882833326e+03 8.714242789e+02 8.714242789e+02 1.942460365e+03 1.942460365e+03 1.06 1.254319493e+03 1.254319493e+03 1.709596500e+03 1.709596500e+03 7.880226362e+02 7.880226362e+02 1.763018300e+03 1.763018300e+03 1.08 1.135619021e+03 1.135619021e+03 1.553882095e+03 1.553882095e+03 7.134108691e+02 7.134108691e+02 1.600333188e+03 1.600333188e+03 1.10 1.028340357e+03 1.028340357e+03 1.413147500e+03 1.413147500e+03 6.465115687e+02 6.465115687e+02 1.452769215e+03 1.452769215e+03 1.12 9.323476712e+02 9.323476712e+02 1.285049788e+03 1.285049788e+03 5.857509779e+02 5.857509779e+02 1.318538567e+03 1.318538567e+03 1.14 8.463895900e+02 8.463895900e+02 1.168378196e+03 1.168378196e+03 5.304785310e+02 5.304785310e+02 1.196314492e+03 1.196314492e+03 1.16 7.682600021e+02 7.682600021e+02 1.061561494e+03 1.061561494e+03 4.795776183e+02 4.795776183e+02 1.085238357e+03 1.085238357e+03 1.18 6.966894396e+02 6.966894396e+02 9.627800617e+02 9.627800617e+02 4.315156897e+02 4.315156897e+02 9.843830678e+02 9.843830678e+02 1.20 6.312395893e+02 6.312395893e+02 8.716487835e+02 8.716487835e+02 3.861488215e+02 3.861488215e+02 8.931772155e+02 8.931772155e+02 1.22 5.716894104e+02 5.716894104e+02 7.882348052e+02 7.882348052e+02 3.437783475e+02 3.437783475e+02 8.109037356e+02 8.109037356e+02 1.24 5.176881320e+02 5.176881320e+02 7.128291274e+02 7.128291274e+02 3.052116476e+02 3.052116476e+02 7.359385037e+02 7.359385037e+02 1.26 4.689801074e+02 4.689801074e+02 6.455933318e+02 6.455933318e+02 2.714358722e+02 2.714358722e+02 6.674549460e+02 6.674549460e+02 1.28 4.247176223e+02 4.247176223e+02 5.846496890e+02 5.846496890e+02 2.414491652e+02 2.414491652e+02 6.049190546e+02 6.049190546e+02 1.30 3.843448644e+02 3.843448644e+02 5.287483882e+02 5.287483882e+02 2.150195246e+02 2.150195246e+02 5.481063029e+02 5.481063029e+02 1.32 3.474916708e+02 3.474916708e+02 4.778781624e+02 4.778781624e+02 1.928463630e+02 1.928463630e+02 4.969254980e+02 4.969254980e+02 1.34 3.133856829e+02 3.133856829e+02 4.317360284e+02 4.317360284e+02 1.735288597e+02 1.735288597e+02 4.503069402e+02 4.503069402e+02 1.36 2.810722416e+02 2.810722416e+02 3.903633697e+02 3.903633697e+02 1.560277343e+02 1.560277343e+02 4.075206629e+02 4.075206629e+02 1.38 2.504775175e+02 2.504775175e+02 3.538633822e+02 3.538633822e+02 1.401754180e+02 1.401754180e+02 3.684278346e+02 3.684278346e+02 1.40 2.217484986e+02 2.217484986e+02 3.210117672e+02 3.210117672e+02 1.258199320e+02 1.258199320e+02 3.329268534e+02 3.329268534e+02 1.42 1.953257755e+02 1.953257755e+02 2.910494225e+02 2.910494225e+02 1.127612304e+02 1.127612304e+02 3.007310803e+02 3.007310803e+02 1.44 1.719418553e+02 1.719418553e+02 2.633822828e+02 2.633822828e+02 1.005554147e+02 1.005554147e+02 2.715401683e+02 2.715401683e+02 1.46 1.516053891e+02 1.516053891e+02 2.378087148e+02 2.378087148e+02 8.911136819e+01 8.911136819e+01 2.450283096e+02 2.450283096e+02 1.48 1.331323506e+02 1.331323506e+02 2.142562219e+02 2.142562219e+02 7.844781585e+01 7.844781585e+01 2.210589944e+02 2.210589944e+02 1.50 1.168439098e+02 1.168439098e+02 1.926777902e+02 1.926777902e+02 6.860662195e+01 6.860662195e+01 1.994220237e+02 1.994220237e+02 1.52 1.034632250e+02 1.034632250e+02 1.730367618e+02 1.730367618e+02 5.964226420e+01 5.964226420e+01 1.799927581e+02 1.799927581e+02 1.54 9.228264813e+01 9.228264813e+01 1.552807594e+02 1.552807594e+02 5.158947412e+01 5.158947412e+01 1.625879283e+02 1.625879283e+02 1.56 8.217459792e+01 8.217459792e+01 1.391649496e+02 1.391649496e+02 4.426119631e+01 4.426119631e+01 1.467373542e+02 1.467373542e+02 1.58 7.299546620e+01 7.299546620e+01 1.245062214e+02 1.245062214e+02 3.753757900e+01 3.753757900e+01 1.322537405e+02 1.322537405e+02 1.60 6.457160524e+01 6.457160524e+01 1.112321354e+02 1.112321354e+02 3.143282631e+01 3.143282631e+01 1.189270507e+02 1.189270507e+02 1.62 5.683944229e+01 5.683944229e+01 9.921018207e+01 9.921018207e+01 2.599125294e+01 2.599125294e+01 1.066411150e+02 1.066411150e+02 1.64 4.969633896e+01 4.969633896e+01 8.820861417e+01 8.820861417e+01 2.127924579e+01 2.127924579e+01 9.529403089e+01 9.529403089e+01 1.66 4.299337300e+01 4.299337300e+01 7.802165638e+01 7.802165638e+01 1.735852657e+01 1.735852657e+01 8.472336364e+01 8.472336364e+01 1.68 3.672406456e+01 3.672406456e+01 6.864321614e+01 6.864321614e+01 1.423955537e+01 1.423955537e+01 7.493878494e+01 7.493878494e+01 1.70 3.090604858e+01 3.090604858e+01 5.993514318e+01 5.993514318e+01 1.161022472e+01 1.161022472e+01 6.598584126e+01 6.598584126e+01 1.72 2.557566092e+01 2.557566092e+01 5.182547776e+01 5.182547776e+01 9.275542763e+00 9.275542763e+00 5.791954454e+01 5.791954454e+01 1.74 2.078419888e+01 2.078419888e+01 4.434218896e+01 4.434218896e+01 7.206842431e+00 7.206842431e+00 5.071526229e+01 5.071526229e+01 1.76 1.658547423e+01 1.658547423e+01 3.750914594e+01 3.750914594e+01 5.378082169e+00 5.378082169e+00 4.441167371e+01 4.441167371e+01 1.78 1.300899623e+01 1.300899623e+01 3.133185841e+01 3.133185841e+01 3.765612578e+00 3.765612578e+00 3.901978436e+01 3.901978436e+01 1.80 9.937349418e+00 9.937349418e+00 2.568174666e+01 2.568174666e+01 2.347963446e+00 2.347963446e+00 3.430210647e+01 3.430210647e+01 1.82 7.317531125e+00 7.317531125e+00 2.061849871e+01 2.061849871e+01 1.105649427e+00 1.105649427e+00 3.006821531e+01 3.006821531e+01 1.84 5.137920817e+00 5.137920817e+00 1.636161203e+01 1.636161203e+01 2.099276503e-02 2.099276503e-02 2.618082140e+01 2.618082140e+01 1.86 3.364589841e+00 3.364589841e+00 1.312463977e+01 1.312463977e+01 -9.220384496e-01 -9.220384496e-01 2.259907380e+01 2.259907380e+01 1.88 1.844211622e+00 1.844211622e+00 1.064582745e+01 1.064582745e+01 -1.737977806e+00 -1.737977806e+00 1.929512533e+01 1.929512533e+01 1.90 5.120878374e-01 5.120878374e-01 8.443344966e+00 8.443344966e+00 -2.439995139e+00 -2.439995139e+00 1.624217021e+01 1.624217021e+01 1.92 -6.506090809e-01 -6.506090809e-01 6.487475172e+00 6.487475172e+00 -3.040019258e+00 -3.040019258e+00 1.335718990e+01 1.335718990e+01 1.94 -1.660970097e+00 -1.660970097e+00 4.754491931e+00 4.754491931e+00 -3.548849862e+00 -3.548849862e+00 1.056778290e+01 1.056778290e+01 1.96 -2.534503878e+00 -2.534503878e+00 3.222818168e+00 3.222818168e+00 -3.976259591e+00 -3.976259591e+00 7.890164190e+00 7.890164190e+00 1.98 -3.285277646e+00 -3.285277646e+00 1.872836532e+00 1.872836532e+00 -4.331087062e+00 -4.331087062e+00 5.356689679e+00 5.356689679e+00 2.00 -3.926045731e+00 -3.926045731e+00 6.713305127e-01 6.713305127e-01 -4.629185058e+00 -4.629185058e+00 3.021360487e+00 3.021360487e+00 2.02 -4.468366888e+00 -4.468366888e+00 -4.850352985e-01 -4.850352985e-01 -4.921588877e+00 -4.921588877e+00 9.624365320e-01 9.624365320e-01 2.04 -4.922711356e+00 -4.922711356e+00 -1.603622876e+00 -1.603622876e+00 -5.211091619e+00 -5.211091619e+00 -7.262045076e-01 -7.262045076e-01 2.06 -5.298558543e+00 -5.298558543e+00 -2.671706457e+00 -2.671706457e+00 -5.493936114e+00 -5.493936114e+00 -1.962637566e+00 -1.962637566e+00 2.08 -5.604486146e+00 -5.604486146e+00 -3.672774488e+00 -3.672774488e+00 -5.768041439e+00 -5.768041439e+00 -2.738462553e+00 -2.738462553e+00 2.10 -5.848251453e+00 -5.848251453e+00 -4.583694207e+00 -4.583694207e+00 -6.029145665e+00 -6.029145665e+00 -3.331162941e+00 -3.331162941e+00 2.12 -6.036865496e+00 -6.036865496e+00 -5.372341762e+00 -5.372341762e+00 -6.263071009e+00 -6.263071009e+00 -3.837482181e+00 -3.837482181e+00 2.14 -6.176660694e+00 -6.176660694e+00 -5.999595197e+00 -5.999595197e+00 -6.436918780e+00 -6.436918780e+00 -4.266372553e+00 -4.266372553e+00 2.16 -6.273352519e+00 -6.273352519e+00 -6.429971822e+00 -6.429971822e+00 -6.501449946e+00 -6.501449946e+00 -4.625951108e+00 -4.625951108e+00 2.18 -6.332095742e+00 -6.332095742e+00 -6.656450143e+00 -6.656450143e+00 -6.425578484e+00 -6.425578484e+00 -4.923574250e+00 -4.923574250e+00 2.20 -6.357535697e+00 -6.357535697e+00 -6.795901445e+00 -6.795901445e+00 -6.303410865e+00 -6.303410865e+00 -5.165905799e+00 -5.165905799e+00 2.22 -6.353855016e+00 -6.353855016e+00 -6.891756548e+00 -6.891756548e+00 -6.170760700e+00 -6.170760700e+00 -5.359969008e+00 -5.359969008e+00 2.24 -6.324816220e+00 -6.324816220e+00 -6.949165219e+00 -6.949165219e+00 -6.029552990e+00 -6.029552990e+00 -5.529581479e+00 -5.529581479e+00 2.26 -6.273800537e+00 -6.273800537e+00 -6.972772697e+00 -6.972772697e+00 -5.881497277e+00 -5.881497277e+00 -5.682223349e+00 -5.682223349e+00 2.28 -6.203843256e+00 -6.203843256e+00 -6.966765757e+00 -6.966765757e+00 -5.728108602e+00 -5.728108602e+00 -5.816166028e+00 -5.816166028e+00 2.30 -6.117766342e+00 -6.117766342e+00 -6.934914702e+00 -6.934914702e+00 -5.570726550e+00 -5.570726550e+00 -5.928856307e+00 -5.928856307e+00 2.32 -6.029526657e+00 -6.029526657e+00 -6.880611638e+00 -6.880611638e+00 -5.410532542e+00 -5.410532542e+00 -6.017035709e+00 -6.017035709e+00 2.34 -5.944332760e+00 -5.944332760e+00 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