# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Ni-H # implementation = 2013--Shim-J-H--V-Ni-H--LAMMPS--ipr1 # composition = NiV # 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 nan nan nan nan 0.78 nan nan nan nan 3.105336377e+02 3.105336377e+02 nan nan 0.80 nan nan nan nan 2.909006163e+02 2.909006163e+02 nan nan 0.82 nan nan nan nan 2.724266001e+02 2.724266001e+02 nan nan 0.84 nan nan nan nan 2.550454901e+02 2.550454901e+02 nan nan 0.86 nan nan nan nan 2.386949218e+02 2.386949218e+02 nan nan 0.88 nan nan nan nan 2.233160490e+02 2.233160490e+02 nan nan 0.90 3.263006910e+02 3.263006910e+02 nan nan 2.088533416e+02 2.088533416e+02 nan nan 0.92 3.054265089e+02 3.054265089e+02 nan nan 1.952543954e+02 1.952543954e+02 nan nan 0.94 2.857936815e+02 2.857936815e+02 nan nan 1.824697538e+02 1.824697538e+02 nan nan 0.96 2.673311709e+02 2.673311709e+02 nan nan 1.704527398e+02 1.704527398e+02 nan nan 0.98 2.499719358e+02 2.499719358e+02 4.300428686e+02 4.300428686e+02 1.591592983e+02 1.591592983e+02 nan nan 1.00 2.336527032e+02 2.336527032e+02 4.023745028e+02 4.023745028e+02 1.485478480e+02 1.485478480e+02 4.280516454e+02 4.280516454e+02 1.02 2.183137564e+02 2.183137564e+02 3.763730388e+02 3.763730388e+02 1.385791418e+02 1.385791418e+02 4.004843626e+02 4.004843626e+02 1.04 2.038987339e+02 2.038987339e+02 3.519414395e+02 3.519414395e+02 1.292161355e+02 1.292161355e+02 3.745790045e+02 3.745790045e+02 1.06 1.903544406e+02 1.903544406e+02 3.289882155e+02 3.289882155e+02 1.204238642e+02 1.204238642e+02 3.502389529e+02 3.502389529e+02 1.08 1.776306701e+02 1.776306701e+02 3.074271091e+02 3.074271091e+02 1.121693262e+02 1.121693262e+02 3.273730776e+02 3.273730776e+02 1.10 1.656800374e+02 1.656800374e+02 2.871767956e+02 2.871767956e+02 1.044213730e+02 1.044213730e+02 3.058954288e+02 3.058954288e+02 1.12 1.544578210e+02 1.544578210e+02 2.681606027e+02 2.681606027e+02 9.715060611e+01 9.715060611e+01 2.857249461e+02 2.857249461e+02 1.14 1.439218144e+02 1.439218144e+02 2.503062462e+02 2.503062462e+02 9.032927978e+01 9.032927978e+01 2.667851845e+02 2.667851845e+02 1.16 1.340321856e+02 1.340321856e+02 2.335455802e+02 2.335455802e+02 8.393120899e+01 8.393120899e+01 2.490040559e+02 2.490040559e+02 1.18 1.247513455e+02 1.247513455e+02 2.178143628e+02 2.178143628e+02 7.793168283e+01 7.793168283e+01 2.323135843e+02 2.323135843e+02 1.20 1.160438229e+02 1.160438229e+02 2.030520344e+02 2.030520344e+02 7.230738286e+01 7.230738286e+01 2.166496757e+02 2.166496757e+02 1.22 1.078761467e+02 1.078761467e+02 1.892015092e+02 1.892015092e+02 6.703630582e+01 6.703630582e+01 2.019519000e+02 2.019519000e+02 1.24 1.002167352e+02 1.002167352e+02 1.762089780e+02 1.762089780e+02 6.209769085e+01 6.209769085e+01 1.881632856e+02 1.881632856e+02 1.26 9.303579136e+01 9.303579136e+01 1.640237236e+02 1.640237236e+02 5.747195080e+01 5.747195080e+01 1.752301253e+02 1.752301253e+02 1.28 8.630520344e+01 8.630520344e+01 1.525979444e+02 1.525979444e+02 5.314060713e+01 5.314060713e+01 1.631017925e+02 1.631017925e+02 1.30 7.999845201e+01 7.999845201e+01 1.418865908e+02 1.418865908e+02 4.908622872e+01 4.908622872e+01 1.517305689e+02 1.517305689e+02 1.32 7.409052148e+01 7.409052148e+01 1.318472083e+02 1.318472083e+02 4.529237383e+01 4.529237383e+01 1.410714804e+02 1.410714804e+02 1.34 6.855781672e+01 6.855781672e+01 1.224397910e+02 1.224397910e+02 4.174353535e+01 4.174353535e+01 1.310821427e+02 1.310821427e+02 1.36 6.337808450e+01 6.337808450e+01 1.136266432e+02 1.136266432e+02 3.842508911e+01 3.842508911e+01 1.217226157e+02 1.217226157e+02 1.38 5.853033884e+01 5.853033884e+01 1.053722481e+02 1.053722481e+02 3.532324492e+01 3.532324492e+01 1.129552657e+02 1.129552657e+02 1.40 5.399479080e+01 5.399479080e+01 9.764314447e+01 9.764314447e+01 3.242500036e+01 3.242500036e+01 1.047446351e+02 1.047446351e+02 1.42 4.975278211e+01 4.975278211e+01 9.040781039e+01 9.040781039e+01 2.971809714e+01 2.971809714e+01 9.705731979e+01 9.705731979e+01 1.44 4.578672217e+01 4.578672217e+01 8.363655286e+01 8.363655286e+01 2.719097974e+01 2.719097974e+01 8.986185284e+01 8.986185284e+01 1.46 4.208002886e+01 4.208002886e+01 7.730140423e+01 7.730140423e+01 2.483275638e+01 2.483275638e+01 8.312859510e+01 8.312859510e+01 1.48 3.861707234e+01 3.861707234e+01 7.137602417e+01 7.137602417e+01 2.263316216e+01 2.263316216e+01 7.682963162e+01 7.682963162e+01 1.50 3.538312198e+01 3.538312198e+01 6.583560707e+01 6.583560707e+01 2.058252406e+01 2.058252406e+01 7.093867379e+01 7.093867379e+01 1.52 3.236429634e+01 3.236429634e+01 6.065679487e+01 6.065679487e+01 1.867172804e+01 1.867172804e+01 6.543096715e+01 6.543096715e+01 1.54 2.954751563e+01 2.954751563e+01 5.581759455e+01 5.581759455e+01 1.689218781e+01 1.689218781e+01 6.028320414e+01 6.028320414e+01 1.56 2.692045698e+01 2.692045698e+01 5.129730032e+01 5.129730032e+01 1.523581530e+01 1.523581530e+01 5.547344169e+01 5.547344169e+01 1.58 2.447151211e+01 2.447151211e+01 4.707642027e+01 4.707642027e+01 1.369499285e+01 1.369499285e+01 5.098102365e+01 5.098102365e+01 1.60 2.218974719e+01 2.218974719e+01 4.313660698e+01 4.313660698e+01 1.226254676e+01 1.226254676e+01 4.678650718e+01 4.678650718e+01 1.62 2.006486509e+01 2.006486509e+01 3.946059206e+01 3.946059206e+01 1.093172245e+01 1.093172245e+01 4.287159356e+01 4.287159356e+01 1.64 1.808716958e+01 1.808716958e+01 3.603212451e+01 3.603212451e+01 9.696160823e+00 9.696160823e+00 3.921906273e+01 3.921906273e+01 1.66 1.624753147e+01 1.624753147e+01 3.283591230e+01 3.283591230e+01 8.549876030e+00 8.549876030e+00 3.581271146e+01 3.581271146e+01 1.68 1.453735667e+01 1.453735667e+01 2.985756739e+01 2.985756739e+01 7.487234404e+00 7.487234404e+00 3.263729505e+01 3.263729505e+01 1.70 1.294855602e+01 1.294855602e+01 2.708355384e+01 2.708355384e+01 6.502934566e+00 6.502934566e+00 2.967847232e+01 2.967847232e+01 1.72 1.147351666e+01 1.147351666e+01 2.450113875e+01 2.450113875e+01 5.591988578e+00 5.591988578e+00 2.692275354e+01 2.692275354e+01 1.74 1.010507514e+01 1.010507514e+01 2.209834604e+01 2.209834604e+01 4.749704210e+00 4.749704210e+00 2.435745146e+01 2.435745146e+01 1.76 8.836491835e+00 8.836491835e+00 1.986391281e+01 1.986391281e+01 3.971668104e+00 3.971668104e+00 2.197063501e+01 2.197063501e+01 1.78 7.661426886e+00 7.661426886e+00 1.778724810e+01 1.778724810e+01 3.253729894e+00 3.253729894e+00 1.975108556e+01 1.975108556e+01 1.80 6.573917461e+00 6.573917461e+00 1.585839411e+01 1.585839411e+01 2.591987229e+00 2.591987229e+00 1.768825576e+01 1.768825576e+01 1.82 5.568356202e+00 5.568356202e+00 1.406798950e+01 1.406798950e+01 1.982771567e+00 1.982771567e+00 1.577223060e+01 1.577223060e+01 1.84 4.639470923e+00 4.639470923e+00 1.240723476e+01 1.240723476e+01 1.422634792e+00 1.422634792e+00 1.399369071e+01 1.399369071e+01 1.86 3.782305434e+00 3.782305434e+00 1.086785965e+01 1.086785965e+01 9.083365781e-01 9.083365781e-01 1.234387776e+01 1.234387776e+01 1.88 2.992201371e+00 2.992201371e+00 9.442092359e+00 9.442092359e+00 4.368324089e-01 4.368324089e-01 1.081456176e+01 1.081456176e+01 1.90 2.264781106e+00 2.264781106e+00 8.122630478e+00 8.122630478e+00 5.262314470e-03 5.262314470e-03 9.398010291e+00 9.398010291e+00 1.92 1.595931565e+00 1.595931565e+00 6.902613642e+00 6.902613642e+00 -3.890597916e-01 -3.890597916e-01 8.086959412e+00 8.086959412e+00 1.94 9.817889410e-01 9.817889410e-01 5.775597647e+00 5.775597647e+00 -7.486561909e-01 -7.486561909e-01 6.874586248e+00 6.874586248e+00 1.96 4.187243010e-01 4.187243010e-01 4.735530143e+00 4.735530143e+00 -1.075894843e+00 -1.075894843e+00 5.754483170e+00 5.754483170e+00 1.98 -9.667004467e-02 -9.667004467e-02 3.776727627e+00 3.776727627e+00 -1.372998369e+00 -1.372998369e+00 4.720633404e+00 4.720633404e+00 2.00 -5.675933995e-01 -5.675933995e-01 2.893853786e+00 2.893853786e+00 -1.642052521e+00 -1.642052521e+00 3.767388037e+00 3.767388037e+00 2.02 -9.970487893e-01 -9.970487893e-01 2.081899098e+00 2.081899098e+00 -1.885014161e+00 -1.885014161e+00 2.889444385e+00 2.889444385e+00 2.04 -1.387854436e+00 -1.387854436e+00 1.336161554e+00 1.336161554e+00 -2.103718820e+00 -2.103718820e+00 2.081825530e+00 2.081825530e+00 2.06 -1.742654555e+00 -1.742654555e+00 6.522285122e-01 6.522285122e-01 -2.299887806e+00 -2.299887806e+00 1.339861081e+00 1.339861081e+00 2.08 -2.063929543e+00 -2.063929543e+00 2.595961021e-02 2.595961021e-02 -2.475134911e+00 -2.475134911e+00 6.591690374e-01 6.591690374e-01 2.10 -2.354005618e+00 -2.354005618e+00 -5.465293902e-01 -5.465293902e-01 -2.630972760e+00 -2.630972760e+00 3.563865786e-02 3.563865786e-02 2.12 -2.615063880e+00 -2.615063880e+00 -1.068881778e+00 -1.068881778e+00 -2.768818772e+00 -2.768818772e+00 -5.345856389e-01 -5.345856389e-01 2.14 -2.849148879e+00 -2.849148879e+00 -1.544514216e+00 -1.544514216e+00 -2.890000795e+00 -2.890000795e+00 -1.055119466e+00 -1.055119466e+00 2.16 -3.058176700e+00 -3.058176700e+00 -1.976630251e+00 -1.976630251e+00 -2.995762422e+00 -2.995762422e+00 -1.529352792e+00 -1.529352792e+00 2.18 -3.243942564e+00 -3.243942564e+00 -2.368233006e+00 -2.368233006e+00 -3.087267988e+00 -3.087267988e+00 -1.960463406e+00 -1.960463406e+00 2.20 -3.408128024e+00 -3.408128024e+00 -2.722137171e+00 -2.722137171e+00 -3.165607294e+00 -3.165607294e+00 -2.351429634e+00 -2.351429634e+00 2.22 -3.552307736e+00 -3.552307736e+00 -3.040980293e+00 -3.040980293e+00 -3.231800054e+00 -3.231800054e+00 -2.705042301e+00 -2.705042301e+00 2.24 -3.677955837e+00 -3.677955837e+00 -3.327233382e+00 -3.327233382e+00 -3.286800075e+00 -3.286800075e+00 -3.023915987e+00 -3.023915987e+00 2.26 -3.786451974e+00 -3.786451974e+00 -3.583210947e+00 -3.583210947e+00 -3.331499208e+00 -3.331499208e+00 -3.310499656e+00 -3.310499656e+00 2.28 -3.879086971e+00 -3.879086971e+00 -3.811080409e+00 -3.811080409e+00 -3.366731061e+00 -3.366731061e+00 -3.567086644e+00 -3.567086644e+00 2.30 -3.957068178e+00 -3.957068178e+00 -4.012870976e+00 -4.012870976e+00 -3.393274491e+00 -3.393274491e+00 -3.795824058e+00 -3.795824058e+00 2.32 -4.021524510e+00 -4.021524510e+00 -4.190482014e+00 -4.190482014e+00 -3.411856897e+00 -3.411856897e+00 -3.998721654e+00 -3.998721654e+00 2.34 -4.073511197e+00 -4.073511197e+00 -4.345690907e+00 -4.345690907e+00 -3.423157311e+00 -3.423157311e+00 -4.177660161e+00 -4.177660161e+00 2.36 -4.114014247e+00 -4.114014247e+00 -4.480160463e+00 -4.480160463e+00 -3.427809307e+00 -3.427809307e+00 -4.334399135e+00 -4.334399135e+00 2.38 -4.143954674e+00 -4.143954674e+00 -4.595445901e+00 -4.595445901e+00 -3.426403735e+00 -3.426403735e+00 -4.470584354e+00 -4.470584354e+00 2.40 -4.164192452e+00 -4.164192452e+00 -4.693001400e+00 -4.693001400e+00 -3.419491290e+00 -3.419491290e+00 -4.587754763e+00 -4.587754763e+00 2.42 -4.175530256e+00 -4.175530256e+00 -4.774186280e+00 -4.774186280e+00 -3.407584915e+00 -3.407584915e+00 -4.687349019e+00 -4.687349019e+00 2.44 -4.178716987e+00 -4.178716987e+00 -4.840270822e+00 -4.840270822e+00 -3.391162067e+00 -3.391162067e+00 -4.770711653e+00 -4.770711653e+00 2.46 -4.174451075e+00 -4.174451075e+00 -4.892441723e+00 -4.892441723e+00 -3.370666829e+00 -3.370666829e+00 -4.839098850e+00 -4.839098850e+00 2.48 -4.163383600e+00 -4.163383600e+00 -4.931807253e+00 -4.931807253e+00 -3.346511897e+00 -3.346511897e+00 -4.893683911e+00 -4.893683911e+00 2.50 -4.146121231e+00 -4.146121231e+00 -4.959402091e+00 -4.959402091e+00 -3.319080425e+00 -3.319080425e+00 -4.935562367e+00 -4.935562367e+00 2.52 -4.123228980e+00 -4.123228980e+00 -4.976191872e+00 -4.976191872e+00 -3.288727757e+00 -3.288727757e+00 -4.965756802e+00 -4.965756802e+00 2.54 -4.095232811e+00 -4.095232811e+00 -4.983077480e+00 -4.983077480e+00 -3.255783041e+00 -3.255783041e+00 -4.985221387e+00 -4.985221387e+00 2.56 -4.062622074e+00 -4.062622074e+00 -4.980899064e+00 -4.980899064e+00 -3.220550721e+00 -3.220550721e+00 -4.994846137e+00 -4.994846137e+00 2.58 -4.025851809e+00 -4.025851809e+00 -4.970439827e+00 -4.970439827e+00 -3.183311928e+00 -3.183311928e+00 -4.995460923e+00 -4.995460923e+00 2.60 -3.985344914e+00 -3.985344914e+00 -4.952429590e+00 -4.952429590e+00 -3.144325765e+00 -3.144325765e+00 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