# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Co-Cr # implementation = 2024--Mendelev-M-I--Ni-Co-Cr--LAMMPS--ipr1 # composition = Cr3Ni # 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 2024-11-27 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 2.685006622e+05 nan nan 0.96 2.037763774e+05 nan nan 0.98 1.553055333e+05 nan nan 1.00 1.188317393e+05 nan nan 1.02 9.125959691e+04 nan nan 1.04 7.032512681e+04 2.238031767e+05 nan 1.06 5.436379027e+04 1.742250058e+05 2.524790089e+05 1.08 4.214546184e+04 1.360920360e+05 1.975778537e+05 1.10 3.275651735e+04 1.066461593e+05 1.551269098e+05 1.12 2.551512592e+04 8.382225002e+04 1.221776453e+05 1.14 1.991024373e+04 6.606699135e+04 9.650978264e+04 1.16 1.556749707e+04 5.220704019e+04 7.644431166e+04 1.18 1.219835143e+04 4.135198289e+04 6.070607889e+04 1.20 9.577242864e+03 3.282320257e+04 4.832233383e+04 1.22 7.532775669e+03 2.610151744e+04 3.854799602e+04 1.24 5.934223988e+03 2.078819843e+04 3.081017709e+04 1.26 4.681517016e+03 1.658248186e+04 2.466681663e+04 1.28 3.697741478e+03 1.325230469e+04 1.977572308e+04 1.30 2.923622523e+03 1.060912787e+04 1.587939747e+04 1.32 2.313382786e+03 8.506428081e+03 1.277268222e+04 1.34 1.831577906e+03 6.830063600e+03 1.028998065e+04 1.36 1.450655786e+03 5.490880828e+03 8.301805650e+03 1.38 1.149117478e+03 4.419043949e+03 6.706533962e+03 1.40 9.101467797e+02 3.559707980e+03 5.424158410e+03 1.42 7.205800351e+02 2.869707892e+03 4.391503650e+03 1.44 5.701137005e+02 2.314951959e+03 3.558565638e+03 1.46 4.506651822e+02 1.868403555e+03 2.885694691e+03 1.48 3.558373947e+02 1.508548637e+03 2.341376167e+03 1.50 2.805300361e+02 1.218231798e+03 1.900481599e+03 1.52 2.207424754e+02 9.837691433e+02 1.542941613e+03 1.54 1.733071849e+02 7.942384780e+02 1.252707883e+03 1.56 1.357068778e+02 6.409157503e+02 1.016917954e+03 1.58 1.059394542e+02 5.167933555e+02 8.252320392e+02 1.60 8.241364336e+01 4.162692198e+02 6.693295713e+02 1.62 6.385276544e+01 3.348713887e+02 5.425130464e+02 1.64 4.920389598e+01 2.689900680e+02 4.393635627e+02 1.66 3.765735045e+01 2.156912559e+02 3.554781541e+02 1.68 2.856284557e+01 1.725912833e+02 2.872774450e+02 1.70 2.139703821e+01 1.377604041e+02 2.318420270e+02 1.72 1.574460697e+01 1.096423375e+02 1.867938603e+02 1.74 1.127886331e+01 8.697712641e+01 1.501966882e+02 1.76 7.747231164e+00 6.873799284e+01 1.204739948e+02 1.78 4.960504013e+00 5.408432679e+01 9.634524479e+01 1.80 2.777318038e+00 4.232759016e+01 7.677510750e+01 1.82 1.078284660e+00 3.287849211e+01 6.088919313e+01 1.84 -2.402062439e-01 2.526605093e+01 4.799644663e+01 1.86 -1.262002873e+00 1.913965244e+01 3.756700519e+01 1.88 -2.057056948e+00 1.422076720e+01 2.915182888e+01 1.90 -2.678842974e+00 1.028450346e+01 2.237390764e+01 1.92 -3.166834424e+00 7.146643447e+00 1.692010959e+01 1.94 -3.553465620e+00 4.657125147e+00 1.253398113e+01 1.96 -3.862887767e+00 2.688101139e+00 9.009207834e+00 1.98 -4.111808832e+00 1.132133568e+00 6.182156053e+00 2.00 -4.312571314e+00 -9.864655875e-02 3.922063700e+00 2.02 -4.475146943e+00 -1.076061334e+00 2.121265298e+00 2.04 -4.608138759e+00 -1.858518317e+00 6.900716917e-01 2.06 -4.718532081e+00 -2.490226272e+00 -4.453762298e-01 2.08 -4.811475457e+00 -3.001261955e+00 -1.346071793e+00 2.10 -4.890164997e+00 -3.413726024e+00 -2.062671955e+00 2.12 -4.955100922e+00 -3.746244017e+00 -2.636259343e+00 2.14 -5.007664667e+00 -4.013460705e+00 -3.096900604e+00 2.16 -5.050545255e+00 -4.226898488e+00 -3.465840628e+00 2.18 -5.085721811e+00 -4.395992789e+00 -3.760484055e+00 2.20 -5.114096834e+00 -4.529135688e+00 -3.997641281e+00 2.22 -5.135377767e+00 -4.634288874e+00 -4.191485015e+00 2.24 -5.148820572e+00 -4.718790265e+00 -4.352274405e+00 2.26 -5.154350590e+00 -4.788899284e+00 -4.486580781e+00 2.28 -5.151863257e+00 -4.849297729e+00 -4.599411389e+00 2.30 -5.141357626e+00 -4.902755625e+00 -4.696082953e+00 2.32 -5.123274052e+00 -4.950288185e+00 -4.780747709e+00 2.34 -5.097832318e+00 -4.992024217e+00 -4.855855114e+00 2.36 -5.064972814e+00 -5.027792259e+00 -4.922345555e+00 2.38 -5.024510930e+00 -5.056721102e+00 -4.979881286e+00 2.40 -4.976246152e+00 -5.077916319e+00 -5.027091600e+00 2.42 -4.920051579e+00 -5.090996793e+00 -5.061861348e+00 2.44 -4.856342605e+00 -5.096622565e+00 -5.082454316e+00 2.46 -4.786176178e+00 -5.096761161e+00 -5.088470953e+00 2.48 -4.710436428e+00 -5.093069513e+00 -5.080819972e+00 2.50 -4.629800347e+00 -5.085849693e+00 -5.061456269e+00 2.52 -4.544992637e+00 -5.073242221e+00 -5.033089433e+00 2.54 -4.456425291e+00 -5.052469584e+00 -4.998878038e+00 2.56 -4.363644742e+00 -5.023100583e+00 -4.962092021e+00 2.58 -4.265955524e+00 -4.986691024e+00 -4.925817084e+00 2.60 -4.162830898e+00 -4.945732537e+00 -4.892738049e+00 2.62 -4.054738416e+00 -4.902924040e+00 -4.864839559e+00 2.64 -3.943213473e+00 -4.860638289e+00 -4.843179873e+00 2.66 -3.830210611e+00 -4.820445611e+00 -4.827843736e+00 2.68 -3.717079528e+00 -4.782789761e+00 -4.818141464e+00 2.70 -3.604607123e+00 -4.746817145e+00 -4.813094605e+00 2.72 -3.493753947e+00 -4.710374652e+00 -4.811551490e+00 2.74 -3.385526074e+00 -4.670411097e+00 -4.811585311e+00 2.76 -3.280813690e+00 -4.623566967e+00 -4.809951745e+00 2.78 -3.180311837e+00 -4.566892276e+00 -4.801715515e+00 2.80 -3.084505898e+00 -4.498405198e+00 -4.781247741e+00 2.82 -2.993705857e+00 -4.417813134e+00 -4.745295077e+00 2.84 -2.908034651e+00 -4.326193720e+00 -4.693005575e+00 2.86 -2.827386898e+00 -4.225272967e+00 -4.624749143e+00 2.88 -2.751450282e+00 -4.117165332e+00 -4.542189166e+00 2.90 -2.679747340e+00 -4.004083570e+00 -4.447940252e+00 2.92 -2.611685912e+00 -3.888138070e+00 -4.345050115e+00 2.94 -2.546613844e+00 -3.771081863e+00 -4.236617316e+00 2.96 -2.483875115e+00 -3.654062816e+00 -4.125534104e+00 2.98 -2.422866094e+00 -3.537980070e+00 -4.014334231e+00 3.00 -2.363092165e+00 -3.423829434e+00 -3.905002200e+00 3.02 -2.304222703e+00 -3.312673339e+00 -3.798807626e+00 3.04 -2.246102588e+00 -3.205476915e+00 -3.696394432e+00 3.06 -2.188723309e+00 -3.102893625e+00 -3.597884457e+00 3.08 -2.132200047e+00 -3.005188489e+00 -3.503018555e+00 3.10 -2.076739987e+00 -2.912255061e+00 -3.411294668e+00 3.12 -2.022602790e+00 -2.823750939e+00 -3.322092314e+00 3.14 -1.970058019e+00 -2.739345015e+00 -3.234779319e+00 3.16 -1.919345459e+00 -2.658982540e+00 -3.148802875e+00 3.18 -1.870645447e+00 -2.582696774e+00 -3.063778751e+00 3.20 -1.824067466e+00 -2.510434950e+00 -2.979535552e+00 3.22 -1.779665418e+00 -2.442062932e+00 -2.896116904e+00 3.24 -1.737446394e+00 -2.377379506e+00 -2.813761774e+00 3.26 -1.697321504e+00 -2.316132588e+00 -2.732865331e+00 3.28 -1.659096696e+00 -2.258036178e+00 -2.653923074e+00 3.30 -1.622499879e+00 -2.202787075e+00 -2.577462092e+00 3.32 -1.587237212e+00 -2.150080460e+00 -2.503964475e+00 3.34 -1.553083972e+00 -2.099623677e+00 -2.433789012e+00 3.36 -1.519938117e+00 -2.051147621e+00 -2.367098495e+00 3.38 -1.487726284e+00 -2.004415360e+00 -2.303801051e+00 3.40 -1.456368653e+00 -1.959227713e+00 -2.243515188e+00 3.42 -1.425780371e+00 -1.915425697e+00 -2.185601544e+00 3.44 -1.395874215e+00 -1.872889893e+00 -2.129366190e+00 3.46 -1.366564339e+00 -1.831536918e+00 -2.074241056e+00 3.48 -1.337771024e+00 -1.791313376e+00 -2.019950555e+00 3.50 -1.309422052e+00 -1.752187776e+00 -1.966528117e+00 3.52 -1.281449501e+00 -1.714141079e+00 -1.914091834e+00 3.54 -1.253790200e+00 -1.677156679e+00 -1.862783380e+00 3.56 -1.226387030e+00 -1.641210781e+00 -1.812752646e+00 3.58 -1.199190213e+00 -1.606264275e+00 -1.764145829e+00 3.60 -1.172158433e+00 -1.572257382e+00 -1.717096493e+00 3.62 -1.145259840e+00 -1.539108467e+00 -1.671719220e+00 3.64 -1.118472803e+00 -1.506718596e+00 -1.628105491e+00 3.66 -1.091786364e+00 -1.474983549e+00 -1.586321448e+00 3.68 -1.065200349e+00 -1.443815131e+00 -1.546407209e+00 3.70 -1.038725039e+00 -1.413164476e+00 -1.508377451e+00 3.72 -1.012380315e+00 -1.383007866e+00 -1.472222974e+00 3.74 -9.861942160e-01 -1.353331221e+00 -1.437913009e+00 3.76 -9.602007975e-01 -1.324129824e+00 -1.405398019e+00 3.78 -9.344372210e-01 -1.295408582e+00 -1.374612812e+00 3.80 -9.089399555e-01 -1.267182108e+00 -1.345479766e+00 3.82 -8.837400000e-01 -1.239474587e+00 -1.317912012e+00 3.84 -8.588570159e-01 -1.212319393e+00 -1.291816442e+00 3.86 -8.342922993e-01 -1.185758398e+00 -1.267096420e+00 3.88 -8.100203791e-01 -1.159840928e+00 -1.243654122e+00 3.90 -7.859790948e-01 -1.134622330e+00 -1.221392405e+00 3.92 -7.620583046e-01 -1.110162065e+00 -1.200216213e+00 3.94 -7.380972532e-01 -1.086521313e+00 -1.180033434e+00 3.96 -7.139679120e-01 -1.063759975e+00 -1.160755277e+00 3.98 -6.896449316e-01 -1.041933053e+00 -1.142296129e+00 4.00 -6.651901523e-01 -1.021086329e+00 -1.124573005e+00 4.02 -6.407311932e-01 -1.001251258e+00 -1.107504604e+00 4.04 -6.164449098e-01 -9.824390187e-01 -1.091010093e+00 4.06 -5.925384566e-01 -9.646336442e-01 -1.075007749e+00 4.08 -5.692380075e-01 -9.477841423e-01 -1.059413570e+00 4.10 -5.467712972e-01 -9.317955493e-01 -1.044140039e+00 4.12 -5.253593928e-01 -9.165187602e-01 -1.029095212e+00 4.14 -5.052032916e-01 -9.017391494e-01 -1.014182362e+00 4.16 -4.864704426e-01 -8.871638954e-01 -9.993003814e-01 4.18 -4.692926082e-01 -8.724269402e-01 -9.843452291e-01 4.20 -4.537428857e-01 -8.572084906e-01 -9.692126759e-01 4.22 -4.398330391e-01 -8.413079207e-01 -9.538026697e-01 4.24 -4.275086041e-01 -8.246232113e-01 -9.380256234e-01 4.26 -4.166196026e-01 -8.071292648e-01 -9.218104968e-01 4.28 -4.069099718e-01 -7.888584256e-01 -9.051062769e-01 4.30 -3.980325449e-01 -7.698850433e-01 -8.878760350e-01 4.32 -3.895524925e-01 -7.503118400e-01 -8.700968561e-01 4.34 -3.810484835e-01 -7.302600160e-01 -8.517608726e-01 4.36 -3.721607613e-01 -7.098591929e-01 -8.328759784e-01 4.38 -3.629095408e-01 -6.892430415e-01 -8.134661027e-01 4.40 -3.533734538e-01 -6.685416921e-01 -7.935719881e-01 4.42 -3.436021431e-01 -6.478801258e-01 -7.732507023e-01 4.44 -3.336834960e-01 -6.273759118e-01 -7.525754536e-01 4.46 -3.239441898e-01 -6.071352050e-01 -7.316353290e-01 4.48 -3.143333966e-01 -5.872548329e-01 -7.105332043e-01 4.50 -3.047033188e-01 -5.678225689e-01 -6.893858114e-01 4.52 -2.949847967e-01 -5.489158202e-01 -6.683197141e-01 4.54 -2.849418538e-01 -5.305959770e-01 -6.474710860e-01 4.56 -2.744465053e-01 -5.129241466e-01 -6.269808540e-01 4.58 -2.634768191e-01 -4.959544316e-01 -6.069912485e-01 4.60 -2.520808258e-01 -4.797185523e-01 -5.876444563e-01 4.62 -2.403449997e-01 -4.641993688e-01 -5.690706899e-01 4.64 -2.283319677e-01 -4.494544805e-01 -5.513911418e-01 4.66 -2.162991110e-01 -4.355264974e-01 -5.347075933e-01 4.68 -2.045341990e-01 -4.224359855e-01 -5.190871406e-01 4.70 -1.932253368e-01 -4.101830448e-01 -5.045712427e-01 4.72 -1.824804482e-01 -3.987555640e-01 -4.911573848e-01 4.74 -1.723441007e-01 -3.880507794e-01 -4.787706611e-01 4.76 -1.628110933e-01 -3.777966456e-01 -4.672848761e-01 4.78 -1.538374275e-01 -3.678617374e-01 -4.565052107e-01 4.80 -1.453491955e-01 -3.580757455e-01 -4.461426922e-01 4.82 -1.372508218e-01 -3.482130939e-01 -4.356494194e-01 4.84 -1.294416914e-01 -3.380181454e-01 -4.247028131e-01 4.86 -1.218315347e-01 -3.274641469e-01 -4.132199103e-01 4.88 -1.143456135e-01 -3.164245410e-01 -4.011841863e-01 4.90 -1.069290801e-01 -3.047574011e-01 -3.886451767e-01 4.92 -9.955109249e-02 -2.924255579e-01 -3.757687161e-01 4.94 -9.220267113e-02 -2.795440765e-01 -3.625991945e-01 4.96 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