# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = C3Fe # 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 nan nan nan 0.90 2.669341198e+02 nan nan 0.92 2.452735116e+02 nan nan 0.94 2.248522481e+02 nan nan 0.96 2.056259837e+02 nan nan 0.98 1.875736170e+02 1.763633458e+02 nan 1.00 1.706832125e+02 1.632692621e+02 nan 1.02 1.549424571e+02 1.508612383e+02 2.494936448e+02 1.04 1.403332083e+02 1.390912219e+02 2.310551012e+02 1.06 1.268291668e+02 1.279332237e+02 2.135647819e+02 1.08 1.143953605e+02 1.173740727e+02 1.970016082e+02 1.10 1.029887652e+02 1.074069571e+02 1.813541022e+02 1.12 9.255958192e+01 9.802711134e+01 1.666139140e+02 1.14 8.305283368e+01 8.922906294e+01 1.527716897e+02 1.16 7.441004941e+01 8.100499446e+01 1.398146114e+02 1.18 6.657088165e+01 7.334396188e+01 1.277252220e+02 1.20 5.947456477e+01 6.623168987e+01 1.164811160e+02 1.22 5.306113619e+01 5.965067475e+01 1.060550913e+02 1.24 4.727235062e+01 5.358031280e+01 9.641533959e+01 1.26 4.205243371e+01 4.799733541e+01 8.752609708e+01 1.28 3.734835097e+01 4.287642763e+01 7.934857003e+01 1.30 3.310924608e+01 3.819085792e+01 7.184187772e+01 1.32 2.928812740e+01 3.391307800e+01 6.496395028e+01 1.34 2.584236513e+01 3.001526687e+01 5.867234301e+01 1.36 2.273357040e+01 2.646980499e+01 5.292494674e+01 1.38 1.992740944e+01 2.324967279e+01 4.768058494e+01 1.40 1.739337081e+01 2.032877507e+01 4.289949669e+01 1.42 1.510450110e+01 1.768219177e+01 3.854371134e+01 1.44 1.303712227e+01 1.528636169e+01 3.457732275e+01 1.46 1.117054090e+01 1.311920716e+01 3.096667521e+01 1.48 9.486697381e+00 1.116020737e+01 2.768047227e+01 1.50 7.969469867e+00 9.390428334e+00 2.468982061e+01 1.52 6.604181754e+00 7.792517712e+00 2.196822130e+01 1.54 5.377447153e+00 6.350671083e+00 1.949151813e+01 1.56 4.277023074e+00 5.050506130e+00 1.723770799e+01 1.58 3.291535237e+00 3.878550095e+00 1.518617112e+01 1.60 2.410541401e+00 2.822585818e+00 1.331818930e+01 1.62 1.624546713e+00 1.871836148e+00 1.161722162e+01 1.64 9.249125772e-01 1.016835371e+00 1.006871084e+01 1.66 3.037744703e-01 2.492256054e-01 8.659777208e+00 1.68 -2.460316212e-01 -4.385564280e-01 7.378747896e+00 1.70 -7.310351632e-01 -1.053413387e+00 6.214955322e+00 1.72 -1.157190269e+00 -1.601649332e+00 5.158643458e+00 1.74 -1.529928872e+00 -2.089024907e+00 4.200884419e+00 1.76 -1.854208557e+00 -2.520807182e+00 3.333503107e+00 1.78 -2.134555635e+00 -2.901814548e+00 2.549009276e+00 1.80 -2.375099631e+00 -3.236457191e+00 1.840536294e+00 1.82 -2.579582163e+00 -3.528773712e+00 1.201785670e+00 1.84 -2.751414944e+00 -3.782464172e+00 6.269770052e-01 1.86 -2.893724367e+00 -4.000919957e+00 1.108027103e-01 1.88 -3.009375346e+00 -4.187250867e+00 -3.516130717e-01 1.90 -3.100992941e+00 -4.344309575e+00 -7.647515932e-01 1.92 -3.170982084e+00 -4.474713840e+00 -1.132733215e+00 1.94 -3.221545586e+00 -4.580866641e+00 -1.459348017e+00 1.96 -3.254700602e+00 -4.664974435e+00 -1.748083535e+00 1.98 -3.272293686e+00 -4.729063757e+00 -2.002150034e+00 2.00 -3.276014576e+00 -4.774996240e+00 -2.224503357e+00 2.02 -3.267408825e+00 -4.804474390e+00 -2.417853919e+00 2.04 -3.247889389e+00 -4.819049506e+00 -2.584678886e+00 2.06 -3.218747258e+00 -4.820149405e+00 -2.727264051e+00 2.08 -3.181161218e+00 -4.809089888e+00 -2.847721317e+00 2.10 -3.136206827e+00 -4.787083414e+00 -2.948001958e+00 2.12 -3.084864665e+00 -4.755247028e+00 -3.029908773e+00 2.14 -3.028027928e+00 -4.714609657e+00 -3.095107261e+00 2.16 -2.966509417e+00 -4.666118817e+00 -3.145135907e+00 2.18 -2.901047980e+00 -4.610646763e+00 -3.181415630e+00 2.20 -2.832314435e+00 -4.548996168e+00 -3.205258500e+00 2.22 -2.760917050e+00 -4.481905343e+00 -3.217875767e+00 2.24 -2.687406576e+00 -4.410053049e+00 -3.220385258e+00 2.26 -2.612280903e+00 -4.334062934e+00 -3.213818223e+00 2.28 -2.535989350e+00 -4.254507630e+00 -3.199125641e+00 2.30 -2.458936625e+00 -4.171912535e+00 -3.177184051e+00 2.32 -2.381486481e+00 -4.086759310e+00 -3.148800959e+00 2.34 -2.303965085e+00 -3.999489106e+00 -3.114719819e+00 2.36 -2.226664137e+00 -3.910505556e+00 -3.075624663e+00 2.38 -2.149843745e+00 -3.820177543e+00 -3.032144386e+00 2.40 -2.073735070e+00 -3.728841762e+00 -2.984856710e+00 2.42 -1.998542786e+00 -3.636805093e+00 -2.934291874e+00 2.44 -1.924447330e+00 -3.544346806e+00 -2.880936048e+00 2.46 -1.851606992e+00 -3.451720597e+00 -2.825234504e+00 2.48 -1.780159837e+00 -3.359156490e+00 -2.767594568e+00 2.50 -1.710225477e+00 -3.266862590e+00 -2.708388353e+00 2.52 -1.641906704e+00 -3.175026718e+00 -2.647955305e+00 2.54 -1.575290997e+00 -3.083817926e+00 -2.586604571e+00 2.56 -1.510451907e+00 -2.993387908e+00 -2.524617201e+00 2.58 -1.447450333e+00 -2.903872310e+00 -2.462248190e+00 2.60 -1.386335694e+00 -2.815391946e+00 -2.399728395e+00 2.62 -1.327147008e+00 -2.728053930e+00 -2.337266297e+00 2.64 -1.269913877e+00 -2.641952730e+00 -2.275049662e+00 2.66 -1.214657399e+00 -2.557171146e+00 -2.213247079e+00 2.68 -1.161391000e+00 -2.473781223e+00 -2.152009387e+00 2.70 -1.110121190e+00 -2.391845093e+00 -2.091471018e+00 2.72 -1.060848263e+00 -2.311415770e+00 -2.031751236e+00 2.74 -1.013566929e+00 -2.232537877e+00 -1.972955295e+00 2.76 -9.682668958e-01 -2.155248333e+00 -1.915175525e+00 2.78 -9.249333961e-01 -2.079576982e+00 -1.858492329e+00 2.80 -8.835476644e-01 -2.005547189e+00 -1.802975130e+00 2.82 -8.440873738e-01 -1.933176385e+00 -1.748683237e+00 2.84 -8.065270293e-01 -1.862476575e+00 -1.695666660e+00 2.86 -7.708383250e-01 -1.793454818e+00 -1.643966872e+00 2.88 -7.369904651e-01 -1.726113663e+00 -1.593617511e+00 2.90 -7.049504549e-01 -1.660451559e+00 -1.544645038e+00 2.92 -6.746833619e-01 -1.596463238e+00 -1.497069348e+00 2.94 -6.461525511e-01 -1.534140061e+00 -1.450904342e+00 2.96 -6.193198960e-01 -1.473470355e+00 -1.406158456e+00 2.98 -5.941459687e-01 -1.414439709e+00 -1.362835154e+00 3.00 -5.705902101e-01 -1.357031256e+00 -1.320933386e+00 3.02 -5.486110838e-01 -1.301225939e+00 -1.280448013e+00 3.04 -5.281662137e-01 -1.247002744e+00 -1.241370209e+00 3.06 -5.092125092e-01 -1.194338932e+00 -1.203687820e+00 3.08 -4.917062785e-01 -1.143210237e+00 -1.167385714e+00 3.10 -4.756033320e-01 -1.093591061e+00 -1.132446091e+00 3.12 -4.608590772e-01 -1.045454649e+00 -1.098848781e+00 3.14 -4.474286068e-01 -9.987732488e-01 -1.066571515e+00 3.16 -4.352667808e-01 -9.535182616e-01 -1.035590179e+00 3.18 -4.243283041e-01 -9.096603774e-01 -1.005879042e+00 3.20 -4.145678007e-01 -8.671697006e-01 -9.774109794e-01 3.22 -4.059398845e-01 -8.260158649e-01 -9.501576652e-01 3.24 -3.983992284e-01 -7.861681379e-01 -9.240897606e-01 3.26 -3.919006323e-01 -7.475955164e-01 -8.991770814e-01 3.28 -3.863990890e-01 -7.102668137e-01 -8.753887553e-01 3.30 -3.818498503e-01 -6.741507380e-01 -8.526933647e-01 3.32 -3.782084921e-01 -6.392159630e-01 -8.310590793e-01 3.34 -3.754309791e-01 -6.054311929e-01 -8.104537770e-01 3.36 -3.734737287e-01 -5.727652185e-01 -7.908451545e-01 3.38 -3.722936745e-01 -5.411869682e-01 -7.722008290e-01 3.40 -3.718483288e-01 -5.106655533e-01 -7.544884306e-01 3.42 -3.720958436e-01 -4.811703069e-01 -7.376756863e-01 3.44 -3.729950707e-01 -4.526708172e-01 -7.217304968e-01 3.46 -3.745056190e-01 -4.251369570e-01 -7.066210057e-01 3.48 -3.765879105e-01 -3.985389068e-01 -6.923156617e-01 3.50 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-5.393007090e-01 3.86 -4.794866900e-01 -3.374281360e-02 -5.349712502e-01 3.88 -4.862819732e-01 -2.008036824e-02 -5.309323411e-01 3.90 -4.930641079e-01 -6.787305778e-03 -5.271653066e-01 3.92 -4.998176112e-01 6.164922830e-03 -5.236521463e-01 3.94 -5.065280103e-01 1.880617611e-02 -5.203755269e-01 3.96 -5.131818117e-01 3.116803058e-02 -5.173187734e-01 3.98 -5.197664691e-01 4.328430712e-02 -5.144658594e-01 4.00 -5.262703510e-01 5.519175965e-02 -5.118013967e-01 4.02 -5.412965303e-01 6.693099201e-02 -5.093106245e-01 4.04 -6.796623842e-01 7.854770157e-02 -5.069793972e-01 4.06 -1.116170301e+00 9.009440368e-02 -5.047941728e-01 4.08 -1.562772347e+00 1.016328832e-01 -5.027420003e-01 4.10 -1.569177648e+00 1.132377823e-01 -5.008105062e-01 4.12 -1.565420224e+00 1.250020339e-01 -4.989878817e-01 4.14 -1.561534660e+00 1.370454361e-01 -4.972628690e-01 4.16 -1.557521307e+00 1.495288798e-01 -4.956247474e-01 4.18 -1.553380721e+00 1.626794994e-01 -4.940633194e-01 4.20 -1.549113641e+00 1.768389490e-01 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