# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Etesami-S-A-Baskes-M-I-Laradji-M-Asadi-E--Pb-Sn # implementation = 2018--Etesami-S-A--Pb-Sn--LAMMPS--ipr1 # composition = Pb2Sn # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 1.573843305e+03 0.98 1.455512104e+03 1.00 1.347485871e+03 1.02 1.248737463e+03 1.04 1.158354568e+03 1.06 1.075525482e+03 1.08 9.995268376e+02 1.10 9.297129769e+02 1.12 8.655067211e+02 1.14 8.063913589e+02 1.16 7.519036589e+02 1.18 7.016277588e+02 1.20 6.551898265e+02 1.22 6.122533803e+02 1.24 5.725151698e+02 1.26 5.357015573e+02 1.28 5.015653308e+02 1.30 4.698828857e+02 1.32 4.404517351e+02 1.34 4.130883077e+02 1.36 3.876259942e+02 1.38 3.639134112e+02 1.40 3.418128613e+02 1.42 3.211989617e+02 1.44 3.019574203e+02 1.46 2.839839463e+02 1.48 2.671832770e+02 1.50 2.514683065e+02 1.52 2.367593068e+02 1.54 2.229832301e+02 1.56 2.100730831e+02 1.58 1.979673645e+02 1.60 1.866095603e+02 1.62 1.759476904e+02 1.64 1.659338989e+02 1.66 1.565240860e+02 1.68 1.476775762e+02 1.70 1.393568176e+02 1.72 1.315274354e+02 1.74 1.239797782e+02 1.76 1.162510665e+02 1.78 1.084811514e+02 1.80 1.008093769e+02 1.82 9.333929915e+01 1.84 8.614571330e+01 1.86 7.928045345e+01 1.88 7.277714964e+01 1.90 6.665512118e+01 1.92 6.092255017e+01 1.94 5.557906278e+01 1.96 5.061782309e+01 1.98 4.602722168e+01 2.00 4.179223165e+01 2.02 3.789549203e+01 2.04 3.431816648e+01 2.06 3.104061802e+01 2.08 2.804293401e+01 2.10 2.530532875e+01 2.12 2.280844701e+01 2.14 2.053358738e+01 2.16 1.846286104e+01 2.18 1.657929918e+01 2.20 1.486691945e+01 2.22 1.331076011e+01 2.24 1.189688910e+01 2.26 1.061239408e+01 2.28 9.445357712e+00 2.30 8.384822219e+00 2.32 7.420746607e+00 2.34 6.543958590e+00 2.36 5.746103336e+00 2.38 5.019590774e+00 2.40 4.357542523e+00 2.42 3.753739294e+00 2.44 3.202569691e+00 2.46 2.698980879e+00 2.48 2.238431337e+00 2.50 1.816846134e+00 2.52 1.430574863e+00 2.54 1.076352220e+00 2.56 7.512612904e-01 2.58 4.526995920e-01 2.60 1.783477049e-01 2.62 -7.385958173e-02 2.64 -3.057596624e-01 2.66 -5.189862108e-01 2.68 -7.149911463e-01 2.70 -8.950645513e-01 2.72 -1.060352697e+00 2.74 -1.211874354e+00 2.76 -1.350535489e+00 2.78 -1.477142484e+00 2.80 -1.592417861e+00 2.82 -1.697031898e+00 2.84 -1.791620005e+00 2.86 -1.876784996e+00 2.88 -1.953098644e+00 2.90 -2.021103157e+00 2.92 -2.081312588e+00 2.94 -2.134214181e+00 2.96 -2.180269662e+00 2.98 -2.219916457e+00 3.00 -2.253568873e+00 3.02 -2.281619206e+00 3.04 -2.304438814e+00 3.06 -2.322379130e+00 3.08 -2.335772634e+00 3.10 -2.344933778e+00 3.12 -2.350159870e+00 3.14 -2.351731915e+00 3.16 -2.349915419e+00 3.18 -2.344961152e+00 3.20 -2.337105884e+00 3.22 -2.326573075e+00 3.24 -2.313573543e+00 3.26 -2.298306095e+00 3.28 -2.280958131e+00 3.30 -2.261706219e+00 3.32 -2.240716639e+00 3.34 -2.218145912e+00 3.36 -2.194141291e+00 3.38 -2.168841239e+00 3.40 -2.142375875e+00 3.42 -2.114867413e+00 3.44 -2.086430560e+00 3.46 -2.057172917e+00 3.48 -2.027195340e+00 3.50 -1.996592302e+00 3.52 -1.965452224e+00 3.54 -1.933857796e+00 3.56 -1.901886285e+00 3.58 -1.869609819e+00 3.60 -1.837095669e+00 3.62 -1.804406507e+00 3.64 -1.771600658e+00 3.66 -1.738732336e+00 3.68 -1.705851871e+00 3.70 -1.673005921e+00 3.72 -1.640237679e+00 3.74 -1.607587066e+00 3.76 -1.575090912e+00 3.78 -1.542783137e+00 3.80 -1.510694910e+00 3.82 -1.478854815e+00 3.84 -1.447288994e+00 3.86 -1.416021291e+00 3.88 -1.385073391e+00 3.90 -1.354464943e+00 3.92 -1.324213684e+00 3.94 -1.294335556e+00 3.96 -1.264844811e+00 3.98 -1.235754120e+00 4.00 -1.207074667e+00 4.02 -1.178816246e+00 4.04 -1.150987346e+00 4.06 -1.123595235e+00 4.08 -1.096646043e+00 4.10 -1.070144834e+00 4.12 -1.044095675e+00 4.14 -1.018501708e+00 4.16 -9.933652103e-01 4.18 -9.686876559e-01 4.20 -9.444697714e-01 4.22 -9.207115907e-01 4.24 -8.974125051e-01 4.26 -8.745713114e-01 4.28 -8.521862571e-01 4.30 -8.302550833e-01 4.32 -8.087750644e-01 4.34 -7.877430468e-01 4.36 -7.671554840e-01 4.38 -7.470084710e-01 4.40 -7.272977752e-01 4.42 -7.080188669e-01 4.44 -6.891669473e-01 4.46 -6.707369745e-01 4.48 -6.527236889e-01 4.50 -6.351216359e-01 4.52 -6.179251884e-01 4.54 -6.011285665e-01 4.56 -5.847258577e-01 4.58 -5.687110339e-01 4.60 -5.530779688e-01 4.62 -5.378204536e-01 4.64 -5.229322116e-01 4.66 -5.084069117e-01 4.68 -4.942379944e-01 4.70 -4.800379247e-01 4.72 -4.626818184e-01 4.74 -4.367666753e-01 4.76 -4.071768460e-01 4.78 -3.951362556e-01 4.80 -3.840680558e-01 4.82 -3.732798787e-01 4.84 -3.627660726e-01 4.86 -3.525210242e-01 4.88 -3.425391637e-01 4.90 -3.328149687e-01 4.92 -3.233429682e-01 4.94 -3.141177466e-01 4.96 -3.051339464e-01 4.98 -2.963862718e-01 5.00 -2.878694908e-01 5.02 -2.795784378e-01 5.04 -2.715080160e-01 5.06 -2.636531987e-01 5.08 -2.560090318e-01 5.10 -2.485706342e-01 5.12 -2.413332001e-01 5.14 -2.342919992e-01 5.16 -2.274423781e-01 5.18 -2.207797610e-01 5.20 -2.142996499e-01 5.22 -2.079976252e-01 5.24 -2.018693463e-01 5.26 -1.959105512e-01 5.28 -1.901170569e-01 5.30 -1.844847593e-01 5.32 -1.790096329e-01 5.34 -1.736877308e-01 5.36 -1.685151839e-01 5.38 -1.634882010e-01 5.40 -1.586030679e-01 5.42 -1.535226026e-01 5.44 -1.440660308e-01 5.46 -1.194526861e-01 5.48 -6.548332775e-02 5.50 -6.723536081e-23 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00