# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Ti # implementation = 2017--Kim-J-S--Pt-Ti--LAMMPS--ipr1 # composition = PtTi3 # 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 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 3.629144852e+02 nan nan 0.90 3.473196796e+02 nan nan 0.92 3.319935093e+02 nan nan 0.94 3.169756565e+02 nan nan 0.96 3.022991485e+02 3.382314731e+02 nan 0.98 2.879910699e+02 3.246257537e+02 3.820407722e+02 1.00 2.740732085e+02 3.112549035e+02 3.652646619e+02 1.02 2.605626433e+02 2.981466931e+02 3.490423607e+02 1.04 2.474722773e+02 2.853243832e+02 3.333662751e+02 1.06 2.348113206e+02 2.728071835e+02 3.182280814e+02 1.08 2.225857283e+02 2.606106725e+02 3.036188061e+02 1.10 2.107985963e+02 2.487471800e+02 2.895289020e+02 1.12 1.994505194e+02 2.372261361e+02 2.759483201e+02 1.14 1.885399139e+02 2.260543892e+02 2.628665778e+02 1.16 1.780633094e+02 2.152364948e+02 2.502728222e+02 1.18 1.680156105e+02 2.047749790e+02 2.381558901e+02 1.20 1.583903326e+02 1.946705777e+02 2.265043642e+02 1.22 1.491798138e+02 1.849224531e+02 2.153066249e+02 1.24 1.403754038e+02 1.755283908e+02 2.045508987e+02 1.26 1.319676340e+02 1.664849779e+02 1.942253032e+02 1.28 1.239463683e+02 1.577877643e+02 1.843178884e+02 1.30 1.163009385e+02 1.494314080e+02 1.748166747e+02 1.32 1.090202634e+02 1.414098071e+02 1.657096882e+02 1.34 1.020929551e+02 1.337162173e+02 1.569849920e+02 1.36 9.550741309e+01 1.263433593e+02 1.486307159e+02 1.38 8.925190615e+01 1.192835137e+02 1.406350825e+02 1.40 8.331464527e+01 1.125286066e+02 1.329864307e+02 1.42 7.768384671e+01 1.060702867e+02 1.256732376e+02 1.44 7.234778711e+01 9.989999325e+01 1.186841369e+02 1.46 6.729485100e+01 9.400901669e+01 1.120079366e+02 1.48 6.251357176e+01 8.838855291e+01 1.056336332e+02 1.50 5.799266646e+01 8.302975073e+01 9.955042509e+01 1.52 5.372106538e+01 7.792375406e+01 9.374772371e+01 1.54 4.968793664e+01 7.306173874e+01 8.821516325e+01 1.56 4.588270653e+01 6.843494483e+01 8.294260872e+01 1.58 4.229507601e+01 6.403470466e+01 7.792016267e+01 1.60 3.891503374e+01 5.985246703e+01 7.313817058e+01 1.62 3.573286612e+01 5.587981802e+01 6.858722513e+01 1.64 3.273916454e+01 5.210849868e+01 6.425816923e+01 1.66 2.992483038e+01 4.853041989e+01 6.014209821e+01 1.68 2.728107780e+01 4.513767476e+01 5.623036094e+01 1.70 2.479943473e+01 4.192254873e+01 5.251456017e+01 1.72 2.247174231e+01 3.887752766e+01 4.898655214e+01 1.74 2.029015287e+01 3.599530415e+01 4.563844542e+01 1.76 1.824712674e+01 3.326878219e+01 4.246259919e+01 1.78 1.633542801e+01 3.069108041e+01 3.945162091e+01 1.80 1.454811945e+01 2.825553409e+01 3.659836354e+01 1.82 1.287855669e+01 2.595569595e+01 3.389592230e+01 1.84 1.132038169e+01 2.378533610e+01 3.133763099e+01 1.86 9.867515859e+00 2.173844096e+01 2.891705802e+01 1.88 8.514152643e+00 1.980921156e+01 2.662800215e+01 1.90 7.254749837e+00 1.799206110e+01 2.446448789e+01 1.92 6.084021662e+00 1.628161196e+01 2.242076078e+01 1.94 4.996930653e+00 1.467269226e+01 2.049128244e+01 1.96 3.988679436e+00 1.316033197e+01 1.867072544e+01 1.98 3.054702448e+00 1.173975866e+01 1.695396809e+01 2.00 2.190657644e+00 1.040639302e+01 1.533608914e+01 2.02 1.392418221e+00 9.155844111e+00 1.381236236e+01 2.04 6.560644147e-01 7.983904425e+00 1.237825116e+01 2.06 -2.212462164e-02 6.886544808e+00 1.102940308e+01 2.08 -6.456788101e-01 5.859909289e+00 9.761644349e+00 2.10 -1.217945009e+00 4.900309830e+00 8.570974444e+00 2.12 -1.742094714e+00 4.004221034e+00 7.453560645e+00 2.14 -2.221131585e+00 3.168274837e+00 6.405732660e+00 2.16 -2.657898784e+00 2.389255210e+00 5.423977283e+00 2.18 -3.055086118e+00 1.664092896e+00 4.504933129e+00 2.20 -3.415236978e+00 9.898601792e-01 3.645385433e+00 2.22 -3.740755071e+00 3.637657336e-01 2.842260940e+00 2.24 -4.033910932e+00 -2.168504669e-01 2.092622868e+00 2.26 -4.296848216e+00 -7.545221479e-01 1.393665980e+00 2.28 -4.531589787e+00 -1.251661633e+00 7.427117520e-01 2.30 -4.740043569e+00 -1.710564643e+00 1.372036476e-01 2.32 -4.924008194e+00 -2.133414981e+00 -4.252974996e-01 2.34 -5.085178427e+00 -2.522289106e+00 -9.471179936e-01 2.36 -5.225150380e+00 -2.879160580e+00 -1.430475666e+00 2.38 -5.345426519e+00 -3.205904396e+00 -1.877484150e+00 2.40 -5.447420457e+00 -3.504301173e+00 -2.290157033e+00 2.42 -5.532461557e+00 -3.776041232e+00 -2.670411901e+00 2.44 -5.601799324e+00 -4.022728541e+00 -3.020074255e+00 2.46 -5.656607620e+00 -4.245884522e+00 -3.340881310e+00 2.48 -5.697988678e+00 -4.446951743e+00 -3.634485678e+00 2.50 -5.726976945e+00 -4.627297473e+00 -3.902458932e+00 2.52 -5.744542741e+00 -4.788217114e+00 -4.146295054e+00 2.54 -5.751595756e+00 -4.930937507e+00 -4.367413767e+00 2.56 -5.748988375e+00 -5.056620115e+00 -4.567163755e+00 2.58 -5.737518849e+00 -5.166364084e+00 -4.746825766e+00 2.60 -5.717934309e+00 -5.261209191e+00 -4.907615610e+00 2.62 -5.690933637e+00 -5.342138663e+00 -5.050687048e+00 2.64 -5.657170191e+00 -5.410081900e+00 -5.177134574e+00 2.66 -5.617254399e+00 -5.465917074e+00 -5.287996093e+00 2.68 -5.571756213e+00 -5.510473626e+00 -5.384255498e+00 2.70 -5.521207450e+00 -5.544534655e+00 -5.466845147e+00 2.72 -5.466104126e+00 -5.568839212e+00 -5.536648249e+00 2.74 -5.406938863e+00 -5.584084491e+00 -5.594501147e+00 2.76 -5.344269824e+00 -5.590927923e+00 -5.641195522e+00 2.78 -5.278237361e+00 -5.589989182e+00 -5.677480492e+00 2.80 -5.209204564e+00 -5.581852100e+00 -5.704064643e+00 2.82 -5.137629111e+00 -5.567066497e+00 -5.721617964e+00 2.84 -5.063831671e+00 -5.546149925e+00 -5.730773705e+00 2.86 -4.988109552e+00 -5.519589337e+00 -5.732130160e+00 2.88 -4.910738135e+00 -5.487842678e+00 -5.726252365e+00 2.90 -4.831972216e+00 -5.451340396e+00 -5.713673737e+00 2.92 -4.752047285e+00 -5.410486892e+00 -5.694897631e+00 2.94 -4.671180728e+00 -5.365661892e+00 -5.670398830e+00 2.96 -4.589572961e+00 -5.317221760e+00 -5.640624978e+00 2.98 -4.507408502e+00 -5.265500746e+00 -5.605997937e+00 3.00 -4.424856979e+00 -5.210812174e+00 -5.566915093e+00 3.02 -4.342074085e+00 -5.153449569e+00 -5.523750602e+00 3.04 -4.259202474e+00 -5.093687735e+00 -5.476856571e+00 3.06 -4.176372603e+00 -5.031783773e+00 -5.426564197e+00 3.08 -4.093703532e+00 -4.967978055e+00 -5.373184844e+00 3.10 -4.011303671e+00 -4.902495145e+00 -5.317011075e+00 3.12 -3.929271483e+00 -4.835544672e+00 -5.258317635e+00 3.14 -3.847696152e+00 -4.767322168e+00 -5.197362387e+00 3.16 -3.766658200e+00 -4.698009851e+00 -5.134387202e+00 3.18 -3.686230079e+00 -4.627777376e+00 -5.069618811e+00 3.20 -3.606476718e+00 -4.556782550e+00 -5.003269615e+00 3.22 -3.527456043e+00 -4.485171998e+00 -4.935538452e+00 3.24 -3.449219462e+00 -4.413081808e+00 -4.866611328e+00 3.26 -3.371812322e+00 -4.340638132e+00 -4.796662119e+00 3.28 -3.295274336e+00 -4.267957765e+00 -4.725853231e+00 3.30 -3.219639987e+00 -4.195148682e+00 -4.654336230e+00 3.32 -3.144938907e+00 -4.122310557e+00 -4.582252439e+00 3.34 -3.071196229e+00 -4.049535249e+00 -4.509758100e+00 3.36 -2.998432920e+00 -3.976907260e+00 -4.437419187e+00 3.38 -2.926666092e+00 -3.904504178e+00 -4.366096032e+00 3.40 -2.855909298e+00 -3.832397083e+00 -4.293869507e+00 3.42 -2.786172805e+00 -3.760650939e+00 -4.220512229e+00 3.44 -2.717463852e+00 -3.689324964e+00 -4.147267988e+00 3.46 -2.649786892e+00 -3.618472978e+00 -4.074219822e+00 3.48 -2.583143821e+00 -3.548143733e+00 -4.001444397e+00 3.50 -2.517534191e+00 -3.478381225e+00 -3.929012385e+00 3.52 -2.452955414e+00 -3.409224984e+00 -3.856988812e+00 3.54 -2.389402948e+00 -3.340710357e+00 -3.785433397e+00 3.56 -2.326870482e+00 -3.272868767e+00 -3.714400864e+00 3.58 -2.265350101e+00 -3.205727962e+00 -3.643941245e+00 3.60 -2.204832448e+00 -3.139312249e+00 -3.574100164e+00 3.62 -2.145306879e+00 -3.073642712e+00 -3.504919106e+00 3.64 -2.086761604e+00 -3.008737425e+00 -3.436435668e+00 3.66 -2.029183831e+00 -2.944611645e+00 -3.368683806e+00 3.68 -1.972559894e+00 -2.881278001e+00 -3.301694057e+00 3.70 -1.916875386e+00 -2.818746667e+00 -3.235493754e+00 3.72 -1.862115279e+00 -2.757025532e+00 -3.170107235e+00 3.74 -1.808264047e+00 -2.696120351e+00 -3.105556029e+00 3.76 -1.755305779e+00 -2.636034902e+00 -3.041859039e+00 3.78 -1.703224300e+00 -2.576771122e+00 -2.979032716e+00 3.80 -1.652003279e+00 -2.518329243e+00 -2.917091218e+00 3.82 -1.601626343e+00 -2.460707918e+00 -2.856046563e+00 3.84 -1.552077272e+00 -2.403904348e+00 -2.795908776e+00 3.86 -1.504180566e+00 -2.347914392e+00 -2.736686019e+00 3.88 -1.465184751e+00 -2.292732684e+00 -2.678384726e+00 3.90 -1.366467042e+00 -2.238352739e+00 -2.621009719e+00 3.92 -7.725853951e-01 -2.184767056e+00 -2.564564324e+00 3.94 -7.458462310e-01 -2.131967223e+00 -2.509050476e+00 3.96 -7.198695072e-01 -2.079944012e+00 -2.454468825e+00 3.98 -6.946351565e-01 -2.028687477e+00 -2.400818825e+00 4.00 -6.701234960e-01 -1.978187053e+00 -2.348098829e+00 4.02 -6.463152360e-01 -1.928431646e+00 -2.296306167e+00 4.04 -6.231914873e-01 -1.879409733e+00 -2.245437234e+00 4.06 -6.007337667e-01 -1.831109457e+00 -2.195487556e+00 4.08 -5.789240005e-01 -1.783472225e+00 -2.146451865e+00 4.10 -5.577445272e-01 -1.732502380e+00 -2.098324163e+00 4.12 -5.371780981e-01 -1.656621775e+00 -2.051097784e+00 4.14 -5.172078776e-01 -1.504299400e+00 -2.004765453e+00 4.16 -4.978174415e-01 -1.345786257e+00 -1.959319340e+00 4.18 -4.789907756e-01 -1.302261645e+00 -1.914751110e+00 4.20 -4.607122726e-01 -1.259604605e+00 -1.871051973e+00 4.22 -4.431261720e-01 -1.217855749e+00 -1.828212726e+00 4.24 -4.300801665e-01 -1.177055306e+00 -1.786223799e+00 4.26 -4.403381627e-01 -1.137242298e+00 -1.745075291e+00 4.28 -4.348049909e-01 -1.098453689e+00 -1.704757008e+00 4.30 -2.944283215e-01 -1.060723516e+00 -1.665258499e+00 4.32 -2.879668157e-01 -1.024082061e+00 -1.626569084e+00 4.34 -2.816398701e-01 -9.885550645e-01 -1.588677891e+00 4.36 -2.754456480e-01 -9.541630442e-01 -1.551573877e+00 4.38 -2.693822979e-01 -9.209207196e-01 -1.515245859e+00 4.40 -2.634479560e-01 -8.888365854e-01 -1.479682536e+00 4.42 -2.576407491e-01 -8.579126425e-01 -1.444872514e+00 4.44 -2.519587968e-01 -8.281442998e-01 -1.410804326e+00 4.46 -2.464002139e-01 -7.995204489e-01 -1.377466451e+00 4.48 -2.409631128e-01 -7.720237066e-01 -1.344847334e+00 4.50 -2.356456054e-01 -7.456308123e-01 -1.312935403e+00 4.52 -2.304458048e-01 -7.203131616e-01 -1.281719082e+00 4.54 -2.253618276e-01 -6.960374515e-01 -1.251186812e+00 4.56 -2.203917951e-01 -6.727664091e-01 -1.221327058e+00 4.58 -2.155338352e-01 -6.504595756e-01 -1.192128326e+00 4.60 -2.107860837e-01 -6.290741144e-01 -1.163579171e+00 4.62 -2.061466857e-01 -6.085656163e-01 -1.135668214e+00 4.64 -2.016137970e-01 -5.888888751e-01 -1.108384145e+00 4.66 -1.971855851e-01 -5.699986125e-01 -1.081715736e+00 4.68 -1.928602303e-01 -5.518501333e-01 -1.055651850e+00 4.70 -1.886359269e-01 -5.343998989e-01 -1.030181447e+00 4.72 -1.840611377e-01 -5.168044954e-01 -1.003908629e+00 4.74 -1.734899636e-01 -4.890020632e-01 -9.590764186e-01 4.76 -1.427049366e-01 -4.221976654e-01 -8.411561462e-01 4.78 -7.559157365e-02 -2.568939025e-01 -5.242802553e-01 4.80 -1.518068244e-22 -4.647377217e-22 -3.795298849e-22 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 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