# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-V # implementation = 2020--Oh-S-H--Co-V--LAMMPS--ipr1 # composition = CoV # 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 nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan 7.904055688e+01 7.904055688e+01 nan nan 0.78 nan nan nan nan 7.372140719e+01 7.372140719e+01 nan nan 0.80 nan nan nan nan 6.872402068e+01 6.872402068e+01 nan nan 0.82 nan nan nan nan 6.402893716e+01 6.402893716e+01 nan nan 0.84 nan nan nan nan 5.961791315e+01 5.961791315e+01 nan nan 0.86 nan nan nan nan 5.547384350e+01 5.547384350e+01 nan nan 0.88 1.100651780e+02 1.100651780e+02 nan nan 5.158068827e+01 5.158068827e+01 nan nan 0.90 1.032137414e+02 1.032137414e+02 nan nan 4.792340415e+01 4.792340415e+01 nan nan 0.92 9.674162199e+01 9.674162199e+01 nan nan 4.448788046e+01 4.448788046e+01 nan nan 0.94 9.062855007e+01 9.062855007e+01 nan nan 4.126087925e+01 4.126087925e+01 nan nan 0.96 8.485533911e+01 8.485533911e+01 1.704722471e+02 1.704722471e+02 3.822997931e+01 3.822997931e+01 nan nan 0.98 7.940382690e+01 7.940382690e+01 1.605780248e+02 1.605780248e+02 3.538352380e+01 3.538352380e+01 1.739296493e+02 1.739296493e+02 1.00 7.425682025e+01 7.425682025e+01 1.511917427e+02 1.511917427e+02 3.271057136e+01 3.271057136e+01 1.642137740e+02 1.642137740e+02 1.02 6.939804252e+01 6.939804252e+01 1.422889851e+02 1.422889851e+02 3.020085037e+01 3.020085037e+01 1.549769133e+02 1.549769133e+02 1.04 6.481208419e+01 6.481208419e+01 1.338464625e+02 1.338464625e+02 2.784471620e+01 2.784471620e+01 1.461970290e+02 1.461970290e+02 1.06 6.048435599e+01 6.048435599e+01 1.258419614e+02 1.258419614e+02 2.563311131e+01 2.563311131e+01 1.378530528e+02 1.378530528e+02 1.08 5.640104471e+01 5.640104471e+01 1.182542958e+02 1.182542958e+02 2.355752789e+01 2.355752789e+01 1.299248447e+02 1.299248447e+02 1.10 5.254907134e+01 5.254907134e+01 1.110632612e+02 1.110632612e+02 2.160997301e+01 2.160997301e+01 1.223931535e+02 1.223931535e+02 1.12 4.891605154e+01 4.891605154e+01 1.042495904e+02 1.042495904e+02 1.978293602e+01 1.978293602e+01 1.152395787e+02 1.152395787e+02 1.14 4.549025826e+01 4.549025826e+01 9.779491120e+01 9.779491120e+01 1.806935813e+01 1.806935813e+01 1.084465343e+02 1.084465343e+02 1.16 4.226058643e+01 4.226058643e+01 9.168170646e+01 9.168170646e+01 1.646260394e+01 1.646260394e+01 1.019972138e+02 1.019972138e+02 1.18 3.921651953e+01 3.921651953e+01 8.589327513e+01 8.589327513e+01 1.495643487e+01 1.495643487e+01 9.587555654e+01 9.587555654e+01 1.20 3.634809803e+01 3.634809803e+01 8.041369556e+01 8.041369556e+01 1.354498432e+01 1.354498432e+01 9.006621624e+01 9.006621624e+01 1.22 3.364588953e+01 3.364588953e+01 7.522779026e+01 7.522779026e+01 1.222273446e+01 1.222273446e+01 8.455452981e+01 8.455452981e+01 1.24 3.110096055e+01 3.110096055e+01 7.032109221e+01 7.032109221e+01 1.098449454e+01 1.098449454e+01 7.932648820e+01 7.932648820e+01 1.26 2.870484982e+01 2.870484982e+01 6.567981264e+01 6.567981264e+01 9.825380641e+00 9.825380641e+00 7.436870817e+01 7.436870817e+01 1.28 2.644954309e+01 2.644954309e+01 6.129081025e+01 6.129081025e+01 8.740796712e+00 8.740796712e+00 6.966840530e+01 6.966840530e+01 1.30 2.432744923e+01 2.432744923e+01 5.714156183e+01 5.714156183e+01 7.726416894e+00 7.726416894e+00 6.521336821e+01 6.521336821e+01 1.32 2.233137773e+01 2.233137773e+01 5.322013413e+01 5.322013413e+01 6.778168961e+00 6.778168961e+00 6.099193369e+01 6.099193369e+01 1.34 2.045451732e+01 2.045451732e+01 4.951515696e+01 4.951515696e+01 5.892218862e+00 5.892218862e+00 5.699296308e+01 5.699296308e+01 1.36 1.869041581e+01 1.869041581e+01 4.601579758e+01 4.601579758e+01 5.064956261e+00 5.064956261e+00 5.320581949e+01 5.320581949e+01 1.38 1.703296106e+01 1.703296106e+01 4.271173613e+01 4.271173613e+01 4.292981023e+00 4.292981023e+00 4.962034606e+01 4.962034606e+01 1.40 1.547636289e+01 1.547636289e+01 3.959314217e+01 3.959314217e+01 3.573090571e+00 3.573090571e+00 4.622684511e+01 4.622684511e+01 1.42 1.401513605e+01 1.401513605e+01 3.665065233e+01 3.665065233e+01 2.902268061e+00 2.902268061e+00 4.301605817e+01 4.301605817e+01 1.44 1.264408408e+01 1.264408408e+01 3.387534888e+01 3.387534888e+01 2.277671322e+00 2.277671322e+00 3.997914687e+01 3.997914687e+01 1.46 1.135828403e+01 1.135828403e+01 3.125873927e+01 3.125873927e+01 1.696622502e+00 1.696622502e+00 3.710767461e+01 3.710767461e+01 1.48 1.015307204e+01 1.015307204e+01 2.879273665e+01 2.879273665e+01 1.156598376e+00 1.156598376e+00 3.439358906e+01 3.439358906e+01 1.50 9.024029690e+00 9.024029690e+00 2.646964115e+01 2.646964115e+01 6.552212602e-01 6.552212602e-01 3.182920533e+01 3.182920533e+01 1.52 7.966971050e+00 7.966971050e+00 2.428212212e+01 2.428212212e+01 1.902505035e-01 1.902505035e-01 2.940718990e+01 2.940718990e+01 1.54 6.977930479e+00 6.977930479e+00 2.222320105e+01 2.222320105e+01 -2.404255015e-01 -2.404255015e-01 2.712054524e+01 2.712054524e+01 1.56 6.053151048e+00 6.053151048e+00 2.028623535e+01 2.028623535e+01 -6.387968200e-01 -6.387968200e-01 2.496259505e+01 2.496259505e+01 1.58 5.189073592e+00 5.189073592e+00 1.846490278e+01 1.846490278e+01 -1.006739034e+00 -1.006739034e+00 2.292697016e+01 2.292697016e+01 1.60 4.382326356e+00 4.382326356e+00 1.675318666e+01 1.675318666e+01 -1.346019895e+00 -1.346019895e+00 2.100759498e+01 2.100759498e+01 1.62 3.629715185e+00 3.629715185e+00 1.514536170e+01 1.514536170e+01 -1.658305608e+00 -1.658305608e+00 1.919867463e+01 1.919867463e+01 1.64 2.928214245e+00 2.928214245e+00 1.363598045e+01 1.363598045e+01 -1.945166793e+00 -1.945166793e+00 1.749468248e+01 1.749468248e+01 1.66 2.274957239e+00 2.274957239e+00 1.221986039e+01 1.221986039e+01 -2.208084164e+00 -2.208084164e+00 1.589034836e+01 1.589034836e+01 1.68 1.667229085e+00 1.667229085e+00 1.089207162e+01 1.089207162e+01 -2.448453960e+00 -2.448453960e+00 1.438064716e+01 1.438064716e+01 1.70 1.102458040e+00 1.102458040e+00 9.647925072e+00 9.647925072e+00 -2.667593196e+00 -2.667593196e+00 1.296078802e+01 1.296078802e+01 1.72 5.782082411e-01 5.782082411e-01 8.482961259e+00 8.482961259e+00 -2.866744766e+00 -2.866744766e+00 1.162620388e+01 1.162620388e+01 1.74 9.217263356e-02 9.217263356e-02 7.392939561e+00 7.392939561e+00 -3.047082470e+00 -3.047082470e+00 1.037254157e+01 1.037254157e+01 1.76 -3.578337229e-01 -3.578337229e-01 6.373827973e+00 6.373827973e+00 -3.209716021e+00 -3.209716021e+00 9.195652268e+00 9.195652268e+00 1.78 -7.738800044e-01 -7.738800044e-01 5.421793321e+00 5.421793321e+00 -3.355696086e+00 -3.355696086e+00 8.091582403e+00 8.091582403e+00 1.80 -1.157925643e+00 -1.157925643e+00 4.533191935e+00 4.533191935e+00 -3.486019431e+00 -3.486019431e+00 7.056564920e+00 7.056564920e+00 1.82 -1.511826035e+00 -1.511826035e+00 3.704560735e+00 3.704560735e+00 -3.601634179e+00 -3.601634179e+00 6.087010945e+00 6.087010945e+00 1.84 -1.837337967e+00 -1.837337967e+00 2.932608729e+00 2.932608729e+00 -3.703445182e+00 -3.703445182e+00 5.179501801e+00 5.179501801e+00 1.86 -2.136124765e+00 -2.136124765e+00 2.214208901e+00 2.214208901e+00 -3.792319421e+00 -3.792319421e+00 4.330781366e+00 4.330781366e+00 1.88 -2.409761190e+00 -2.409761190e+00 1.546390461e+00 1.546390461e+00 -3.869091237e+00 -3.869091237e+00 3.537748773e+00 3.537748773e+00 1.90 -2.659738110e+00 -2.659738110e+00 9.263314571e-01 9.263314571e-01 -3.934567093e+00 -3.934567093e+00 2.797451409e+00 2.797451409e+00 1.92 -2.887466942e+00 -2.887466942e+00 3.513517301e-01 3.513517301e-01 -3.989529436e+00 -3.989529436e+00 2.107078238e+00 2.107078238e+00 1.94 -3.094283903e+00 -3.094283903e+00 -1.810938217e-01 -1.810938217e-01 -4.034739160e+00 -4.034739160e+00 1.463953396e+00 1.463953396e+00 1.96 -3.281454084e+00 -3.281454084e+00 -6.734216572e-01 -6.734216572e-01 -4.070936164e+00 -4.070936164e+00 8.655300768e-01 8.655300768e-01 1.98 -3.450175344e+00 -3.450175344e+00 -1.127925716e+00 -1.127925716e+00 -4.098837520e+00 -4.098837520e+00 3.093846786e-01 3.093846786e-01 2.00 -3.601582071e+00 -3.601582071e+00 -1.546783262e+00 -1.546783262e+00 -4.119132753e+00 -4.119132753e+00 -2.067887929e-01 -2.067887929e-01 2.02 -3.736748781e+00 -3.736748781e+00 -1.932060451e+00 -1.932060451e+00 -4.132475887e+00 -4.132475887e+00 -6.851840761e-01 -6.851840761e-01 2.04 -3.856693589e+00 -3.856693589e+00 -2.285717648e+00 -2.285717648e+00 -4.139474567e+00 -4.139474567e+00 -1.127887772e+00 -1.127887772e+00 2.06 -3.962381531e+00 -3.962381531e+00 -2.609614496e+00 -2.609614496e+00 -4.140736798e+00 -4.140736798e+00 -1.536884240e+00 -1.536884240e+00 2.08 -4.054727720e+00 -4.054727720e+00 -2.905514748e+00 -2.905514748e+00 -4.136841920e+00 -4.136841920e+00 -1.914060273e+00 -1.914060273e+00 2.10 -4.134600299e+00 -4.134600299e+00 -3.175090877e+00 -3.175090877e+00 -4.127813372e+00 -4.127813372e+00 -2.261209576e+00 -2.261209576e+00 2.12 -4.202823169e+00 -4.202823169e+00 -3.419928473e+00 -3.419928473e+00 -4.114230382e+00 -4.114230382e+00 -2.580037040e+00 -2.580037040e+00 2.14 -4.260178418e+00 -4.260178418e+00 -3.641530430e+00 -3.641530430e+00 -4.096396160e+00 -4.096396160e+00 -2.872162834e+00 -2.872162834e+00 2.16 -4.307408414e+00 -4.307408414e+00 -3.841320947e+00 -3.841320947e+00 -4.074587009e+00 -4.074587009e+00 -3.139126307e+00 -3.139126307e+00 2.18 -4.345217518e+00 -4.345217518e+00 -4.020649331e+00 -4.020649331e+00 -4.049067379e+00 -4.049067379e+00 -3.382389732e+00 -3.382389732e+00 2.20 -4.374273355e+00 -4.374273355e+00 -4.180793632e+00 -4.180793632e+00 -4.020097807e+00 -4.020097807e+00 -3.603341868e+00 -3.603341868e+00 2.22 -4.395207615e+00 -4.395207615e+00 -4.322964100e+00 -4.322964100e+00 -3.987936159e+00 -3.987936159e+00 -3.803301380e+00 -3.803301380e+00 2.24 -4.408616366e+00 -4.408616366e+00 -4.448306487e+00 -4.448306487e+00 -3.952834984e+00 -3.952834984e+00 -3.983520092e+00 -3.983520092e+00 2.26 -4.415059989e+00 -4.415059989e+00 -4.557905189e+00 -4.557905189e+00 -3.915038011e+00 -3.915038011e+00 -4.145186109e+00 -4.145186109e+00 2.28 -4.415063037e+00 -4.415063037e+00 -4.652786238e+00 -4.652786238e+00 -3.874777608e+00 -3.874777608e+00 -4.289426789e+00 -4.289426789e+00 2.30 -4.409114533e+00 -4.409114533e+00 -4.733920162e+00 -4.733920162e+00 -3.832273635e+00 -3.832273635e+00 -4.417311590e+00 -4.417311590e+00 2.32 -4.397669210e+00 -4.397669210e+00 -4.802224698e+00 -4.802224698e+00 -3.787733297e+00 -3.787733297e+00 -4.529854787e+00 -4.529854787e+00 2.34 -4.381149939e+00 -4.381149939e+00 -4.858567385e+00 -4.858567385e+00 -3.741351501e+00 -3.741351501e+00 -4.628018066e+00 -4.628018066e+00 2.36 -4.359951089e+00 -4.359951089e+00 -4.903768031e+00 -4.903768031e+00 -3.693311388e+00 -3.693311388e+00 -4.712713004e+00 -4.712713004e+00 2.38 -4.334442199e+00 -4.334442199e+00 -4.938601062e+00 -4.938601062e+00 -3.643784891e+00 -3.643784891e+00 -4.784803437e+00 -4.784803437e+00 2.40 -4.304971234e+00 -4.304971234e+00 -4.963797762e+00 -4.963797762e+00 -3.592933276e+00 -3.592933276e+00 -4.845107719e+00 -4.845107719e+00 2.42 -4.271866967e+00 -4.271866967e+00 -4.980048401e+00 -4.980048401e+00 -3.540907656e+00 -3.540907656e+00 -4.894400886e+00 -4.894400886e+00 2.44 -4.235440422e+00 -4.235440422e+00 -4.988004264e+00 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