# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Song-H-Mendelev-M-I--Al-Sm # implementation = 2021--Song-H--Al-Sm--LAMMPS--ipr1 # composition = Al3Sm # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 -1.254740742e+06 nan nan 1.18 -1.016305533e+06 nan nan 1.20 -8.053806535e+05 nan nan 1.22 -6.390751876e+05 nan nan 1.24 -5.081093403e+05 nan nan 1.26 -4.047175160e+05 nan nan 1.28 -3.229035845e+05 nan nan 1.30 -2.580223032e+05 -8.892219456e+05 nan 1.32 -2.064653429e+05 -7.186643548e+05 -1.063125764e+06 1.34 -1.654188820e+05 -5.818312589e+05 -8.657221739e+05 1.36 -1.326821888e+05 -4.718176433e+05 -7.039828540e+05 1.38 -1.065295871e+05 -3.831856595e+05 -5.733997043e+05 1.40 -8.560423112e+04 -3.116413157e+05 -4.677548465e+05 1.42 -6.883732229e+04 -2.537820635e+05 -3.821172788e+05 1.44 -5.538511666e+04 -2.069059555e+05 -3.125685210e+05 1.46 -4.457965096e+04 -1.688638613e+05 -2.559862520e+05 1.48 -3.589109917e+04 -1.379435338e+05 -2.098762664e+05 1.50 -2.889847012e+04 -1.127770364e+05 -1.722422206e+05 1.52 -2.326645306e+04 -9.226738150e+04 -1.414827352e+05 1.54 -1.872738641e+04 -7.553293909e+04 -1.163087841e+05 1.56 -1.506734373e+04 -6.186387896e+04 -9.568048835e+04 1.58 -1.211512250e+04 -5.068788135e+04 -7.875760734e+04 1.60 -9.733445374e+03 -4.154258435e+04 -6.486001492e+04 1.62 -7.811986396e+03 -3.405331484e+04 -5.343581488e+04 1.64 -6.261990925e+03 -2.791589412e+04 -4.403629523e+04 1.66 -5.012003322e+03 -2.288314183e+04 -3.629621219e+04 1.68 -4.004441766e+03 -1.875397700e+04 -2.991792934e+04 1.70 -3.192829083e+03 -1.536466437e+04 -2.465863363e+04 1.72 -2.539603299e+03 -1.258175345e+04 -2.031980779e+04 1.74 -2.014401221e+03 -1.029630470e+04 -1.673883608e+04 1.76 -1.592675541e+03 -8.419212099e+03 -1.378240029e+04 1.78 -1.254576048e+03 -6.877514064e+03 -1.134110831e+04 1.80 -9.840419591e+02 -5.611438395e+03 -9.325118068e+03 1.82 -7.680638021e+02 -4.571980912e+03 -7.660560079e+03 1.84 -5.960937167e+02 -3.718935253e+03 -6.286556989e+03 1.86 -4.595805702e+02 -3.019295475e+03 -5.152811663e+03 1.88 -3.515953074e+02 -2.445949005e+03 -4.217749581e+03 1.90 -2.665236932e+02 -1.976603815e+03 -3.446997193e+03 1.92 -1.998219933e+02 -1.592900549e+03 -2.812118363e+03 1.94 -1.478158737e+02 -1.279690649e+03 -2.289582545e+03 1.96 -1.075342506e+02 -1.024459544e+03 -1.859918853e+03 1.98 -7.657638637e+01 -8.168720752e+02 -1.507015179e+03 2.00 -5.300495244e+01 -6.483974222e+02 -1.217531806e+03 2.02 -3.525970681e+01 -5.119959935e+02 -9.804197424e+02 2.04 -2.208689850e+01 -4.018636179e+02 -7.865290626e+02 2.06 -1.248181869e+01 -3.132173201e+02 -6.282843356e+02 2.08 -5.641697168e+00 -2.421185163e+02 -4.994149985e+02 2.10 -9.267908428e-01 -1.853273384e+02 -3.947308567e+02 2.12 2.171057300e+00 -1.401809171e+02 -3.099372046e+02 2.14 4.053826884e+00 -1.044922646e+02 -2.414820587e+02 2.16 5.037657260e+00 -7.646652102e+01 -1.864289980e+02 2.18 5.369625098e+00 -5.463184622e+01 -1.423514141e+02 2.20 5.241830195e+00 -3.778211169e+01 -1.072438525e+02 2.22 4.802401682e+00 -2.492976513e+01 -7.944890210e+01 2.24 4.164344550e+00 -1.526763142e+01 -5.759840573e+01 2.26 3.412726208e+00 -8.137401373e+00 -4.056476107e+01 2.28 2.610500933e+00 -3.003479835e+00 -2.742022650e+01 2.30 1.803253277e+00 5.687419791e-01 -1.740284432e+01 2.32 1.023371516e+00 2.931865320e+00 -9.886612371e+00 2.34 2.926173926e-01 4.370150071e+00 -4.359618244e+00 2.36 -3.757430302e-01 5.111782455e+00 -4.056235423e-01 2.38 -9.745987505e-01 5.338567415e+00 2.314193480e+00 2.40 -1.501456910e+00 5.193952654e+00 4.074529754e+00 2.42 -1.957208813e+00 4.790580835e+00 5.097063725e+00 2.44 -2.343322913e+00 4.216101259e+00 5.560140847e+00 2.46 -2.664445123e+00 3.538018939e+00 5.606963896e+00 2.48 -2.926995041e+00 2.807511549e+00 5.352090690e+00 2.50 -3.137811655e+00 2.062589257e+00 4.886571628e+00 2.52 -3.303868103e+00 1.330660148e+00 4.282070283e+00 2.54 -3.432096482e+00 6.307981852e-01 3.594332534e+00 2.56 -3.529308380e+00 -2.421159139e-02 2.866109293e+00 2.58 -3.602192983e+00 -6.264380037e-01 2.129689782e+00 2.60 -3.657189290e+00 -1.171644822e+00 1.408964181e+00 2.62 -3.699894310e+00 -1.658390037e+00 7.210977455e-01 2.64 -3.734022622e+00 -2.087351719e+00 7.790504665e-02 2.66 -3.761407512e+00 -2.460744260e+00 -5.130276975e-01 2.68 -3.782523164e+00 -2.781846573e+00 -1.047441230e+00 2.70 -3.797014532e+00 -3.054635495e+00 -1.523725527e+00 2.72 -3.804648209e+00 -3.282703795e+00 -1.941188953e+00 2.74 -3.805829942e+00 -3.470052495e+00 -2.301133679e+00 2.76 -3.801459807e+00 -3.621653393e+00 -2.607483776e+00 2.78 -3.792772619e+00 -3.742472073e+00 -2.865059336e+00 2.80 -3.781180829e+00 -3.837409735e+00 -3.079301460e+00 2.82 -3.767925794e+00 -3.911224223e+00 -3.255848567e+00 2.84 -3.753881668e+00 -3.968425836e+00 -3.400304733e+00 2.86 -3.739622003e+00 -4.012806163e+00 -3.518131275e+00 2.88 -3.725454668e+00 -4.046833953e+00 -3.614545108e+00 2.90 -3.711459701e+00 -4.071822387e+00 -3.694440898e+00 2.92 -3.697533809e+00 -4.088224070e+00 -3.762316028e+00 2.94 -3.683503685e+00 -4.095982403e+00 -3.821873537e+00 2.96 -3.669212034e+00 -4.095225045e+00 -3.875399277e+00 2.98 -3.654515420e+00 -4.086572074e+00 -3.923907775e+00 3.00 -3.639275450e+00 -4.070950921e+00 -3.967440229e+00 3.02 -3.623353433e+00 -4.049486420e+00 -4.005339848e+00 3.04 -3.606608206e+00 -4.023420492e+00 -4.036857734e+00 3.06 -3.588897111e+00 -3.993959302e+00 -4.061687919e+00 3.08 -3.570075085e+00 -3.962035832e+00 -4.079921054e+00 3.10 -3.549996051e+00 -3.928290951e+00 -4.091946007e+00 3.12 -3.528526202e+00 -3.893139219e+00 -4.098373254e+00 3.14 -3.505561029e+00 -3.856827560e+00 -4.099922030e+00 3.16 -3.481042658e+00 -3.819485649e+00 -4.097164322e+00 3.18 -3.454949248e+00 -3.781173764e+00 -4.090472812e+00 3.20 -3.427267931e+00 -3.741965064e+00 -4.080094717e+00 3.22 -3.397995598e+00 -3.702013974e+00 -4.066213519e+00 3.24 -3.367137558e+00 -3.661538493e+00 -4.048969259e+00 3.26 -3.334704163e+00 -3.620779134e+00 -4.028438797e+00 3.28 -3.300716682e+00 -3.579984968e+00 -4.004662506e+00 3.30 -3.265226352e+00 -3.539413174e+00 -3.977725935e+00 3.32 -3.228330385e+00 -3.499324290e+00 -3.947761951e+00 3.34 -3.190174170e+00 -3.459973026e+00 -3.914943237e+00 3.36 -3.150927747e+00 -3.421593448e+00 -3.879479908e+00 3.38 -3.110775939e+00 -3.384382012e+00 -3.841619671e+00 3.40 -3.069915129e+00 -3.348483970e+00 -3.801650456e+00 3.42 -3.028548092e+00 -3.313982836e+00 -3.759896168e+00 3.44 -2.986876423e+00 -3.280915414e+00 -3.716673766e+00 3.46 -2.945090198e+00 -3.249286405e+00 -3.672266222e+00 3.48 -2.903354462e+00 -3.219072794e+00 -3.626923546e+00 3.50 -2.861797690e+00 -3.190223677e+00 -3.580866717e+00 3.52 -2.820524295e+00 -3.162656336e+00 -3.534291613e+00 3.54 -2.779625050e+00 -3.136258710e+00 -3.487372940e+00 3.56 -2.739176889e+00 -3.110894036e+00 -3.440268117e+00 3.58 -2.699242404e+00 -3.086406532e+00 -3.393121107e+00 3.60 -2.659869525e+00 -3.062628201e+00 -3.346066158e+00 3.62 -2.621091409e+00 -3.039386219e+00 -3.299231403e+00 3.64 -2.582925979e+00 -3.016505033e+00 -3.252742269e+00 3.66 -2.545375103e+00 -2.993808030e+00 -3.206724632e+00 3.68 -2.508424913e+00 -2.971125536e+00 -3.161307649e+00 3.70 -2.472046691e+00 -2.948304524e+00 -3.116626179e+00 3.72 -2.436198150e+00 -2.925218587e+00 -3.072821291e+00 3.74 -2.400825177e+00 -2.901768863e+00 -3.030024776e+00 3.76 -2.365864053e+00 -2.877882677e+00 -2.988337647e+00 3.78 -2.331244083e+00 -2.853518886e+00 -2.947822864e+00 3.80 -2.296890305e+00 -2.828658116e+00 -2.908515980e+00 3.82 -2.262727088e+00 -2.803289006e+00 -2.870432509e+00 3.84 -2.228682670e+00 -2.777407468e+00 -2.833569109e+00 3.86 -2.194694441e+00 -2.751016977e+00 -2.797904866e+00 3.88 -2.160715014e+00 -2.724128375e+00 -2.763402898e+00 3.90 -2.126719161e+00 -2.696759088e+00 -2.730012321e+00 3.92 -2.092711652e+00 -2.668931680e+00 -2.697670606e+00 3.94 -2.058733136e+00 -2.640671648e+00 -2.666306373e+00 3.96 -2.024840467e+00 -2.612004342e+00 -2.635842653e+00 3.98 -1.991087338e+00 -2.582950929e+00 -2.606200652e+00 4.00 -1.957527897e+00 -2.553524016e+00 -2.577304014e+00 4.02 -1.924220441e+00 -2.523731135e+00 -2.549082960e+00 4.04 -1.891220158e+00 -2.493582316e+00 -2.521471457e+00 4.06 -1.858573410e+00 -2.463091840e+00 -2.494402778e+00 4.08 -1.826318513e+00 -2.432279403e+00 -2.467811298e+00 4.10 -1.794486798e+00 -2.401171424e+00 -2.441635223e+00 4.12 -1.763103513e+00 -2.369802542e+00 -2.415819609e+00 4.14 -1.732188575e+00 -2.338217288e+00 -2.390319699e+00 4.16 -1.701757207e+00 -2.306471973e+00 -2.365104574e+00 4.18 -1.671820443e+00 -2.274635038e+00 -2.340159312e+00 4.20 -1.642385544e+00 -2.242776510e+00 -2.315475436e+00 4.22 -1.613456321e+00 -2.210960027e+00 -2.291042790e+00 4.24 -1.585033370e+00 -2.179242811e+00 -2.266849199e+00 4.26 -1.557114245e+00 -2.147676022e+00 -2.242880646e+00 4.28 -1.529693593e+00 -2.116305080e+00 -2.219121481e+00 4.30 -1.502763269e+00 -2.085169912e+00 -2.195554644e+00 4.32 -1.476312395e+00 -2.054305146e+00 -2.172161889e+00 4.34 -1.450327461e+00 -2.023740262e+00 -2.148923998e+00 4.36 -1.424792361e+00 -1.993499697e+00 -2.125821001e+00 4.38 -1.399688522e+00 -1.963602935e+00 -2.102832362e+00 4.40 -1.374994991e+00 -1.934064569e+00 -2.079937154e+00 4.42 -1.350688586e+00 -1.904894359e+00 -2.057114196e+00 4.44 -1.326744113e+00 -1.876097299e+00 -2.034342153e+00 4.46 -1.303134626e+00 -1.847673686e+00 -2.011599583e+00 4.48 -1.279831753e+00 -1.819619222e+00 -1.988864931e+00 4.50 -1.256806115e+00 -1.791925147e+00 -1.966116446e+00 4.52 -1.234027833e+00 -1.764578416e+00 -1.943332022e+00 4.54 -1.211467147e+00 -1.737561934e+00 -1.920488945e+00 4.56 -1.189095145e+00 -1.710854858e+00 -1.897563533e+00 4.58 -1.166884613e+00 -1.684432975e+00 -1.874530664e+00 4.60 -1.144810983e+00 -1.658269171e+00 -1.851363165e+00 4.62 -1.122853308e+00 -1.632334005e+00 -1.828031499e+00 4.64 -1.100995120e+00 -1.606596386e+00 -1.804506088e+00 4.66 -1.079222599e+00 -1.581024388e+00 -1.780759750e+00 4.68 -1.057522591e+00 -1.555586181e+00 -1.756768901e+00 4.70 -1.035882402e+00 -1.530251139e+00 -1.732514819e+00 4.72 -1.014290379e+00 -1.504991083e+00 -1.707985052e+00 4.74 -9.927370111e-01 -1.479781712e+00 -1.683175005e+00 4.76 -9.712140434e-01 -1.454604200e+00 -1.658089695e+00 4.78 -9.497164526e-01 -1.429447023e+00 -1.632745673e+00 4.80 -9.282427099e-01 -1.404307971e+00 -1.607173179e+00 4.82 -9.067941570e-01 -1.379195656e+00 -1.581417340e+00 4.84 -8.853753787e-01 -1.354123678e+00 -1.555528293e+00 4.86 -8.639876539e-01 -1.329104324e+00 -1.529550387e+00 4.88 -8.426335868e-01 -1.304149353e+00 -1.503521883e+00 4.90 -8.213145164e-01 -1.279271506e+00 -1.477475710e+00 4.92 -8.000287058e-01 -1.254485743e+00 -1.451440114e+00 4.94 -7.787839986e-01 -1.229807128e+00 -1.425439261e+00 4.96 -7.575731794e-01 -1.205248466e+00 -1.399493771e+00 4.98 -7.364024578e-01 -1.180820199e+00 -1.373621210e+00 5.00 -7.152874197e-01 -1.156530751e+00 -1.347836528e+00 5.02 -6.942071625e-01 -1.132387228e+00 -1.322152438e+00 5.04 -6.731798910e-01 -1.108394796e+00 -1.296579758e+00 5.06 -6.522353652e-01 -1.084558042e+00 -1.271127711e+00 5.08 -6.313367869e-01 -1.060879968e+00 -1.245804179e+00 5.10 -6.102316009e-01 -1.037363720e+00 -1.220615950e+00 5.12 -5.892350707e-01 -1.014010599e+00 -1.195568875e+00 5.14 -5.685890516e-01 -9.908233011e-01 -1.170668018e+00 5.16 -5.483895727e-01 -9.678018645e-01 -1.145917798e+00 5.18 -5.290987150e-01 -9.449488315e-01 -1.121322162e+00 5.20 -5.110373974e-01 -9.222652794e-01 -1.096884728e+00 5.22 -4.937177157e-01 -8.997507130e-01 -1.072608472e+00 5.24 -4.761122688e-01 -8.774097240e-01 -1.048496191e+00 5.26 -4.574125019e-01 -8.552441929e-01 -1.024550781e+00 5.28 -4.372608088e-01 -8.332491232e-01 -1.000774018e+00 5.30 -4.156110142e-01 -8.114342502e-01 -9.771686227e-01 5.32 -3.925939671e-01 -7.898089593e-01 -9.537360244e-01 5.34 -3.686779089e-01 -7.683382719e-01 -9.304782419e-01 5.36 -3.444617115e-01 -7.469785005e-01 -9.073966797e-01 5.38 -3.206055013e-01 -7.258218324e-01 -8.844930692e-01 5.40 -2.975521106e-01 -7.049451242e-01 -8.617677190e-01 5.42 -2.755734107e-01 -6.843957754e-01 -8.392242684e-01 5.44 -2.548191781e-01 -6.642181070e-01 -8.168593490e-01 5.46 -2.353538815e-01 -6.444912245e-01 -7.946806954e-01 5.48 -2.171839739e-01 -6.250459550e-01 -7.726823261e-01 5.50 -2.002778229e-01 -6.057207169e-01 -7.508664443e-01 5.52 -1.845800122e-01 -5.864384509e-01 -7.292473965e-01 5.54 -1.700214105e-01 -5.671624849e-01 -7.078018272e-01 5.56 -1.565261134e-01 -5.476898349e-01 -6.865403539e-01 5.58 -1.440161218e-01 -5.280951986e-01 -6.654954398e-01 5.60 -1.324144174e-01 -5.086070429e-01 -6.445554548e-01 5.62 -1.216469278e-01 -4.893906240e-01 -6.235242478e-01 5.64 -1.116436671e-01 -4.706514345e-01 -6.027985142e-01 5.66 -1.023394069e-01 -4.526698179e-01 -5.826888554e-01 5.68 -9.367414113e-02 -4.350295269e-01 -5.634152938e-01 5.70 -8.559339219e-02 -4.174754657e-01 -5.453399236e-01 5.72 -7.804842662e-02 -3.998774406e-01 -5.278158644e-01 5.74 -7.099642827e-02 -3.822019690e-01 -5.099914290e-01 5.76 -6.440065592e-02 -3.645127571e-01 -4.912226088e-01 5.78 -5.823059876e-02 -3.465117572e-01 -4.714098958e-01 5.80 -5.246213509e-02 -3.279395566e-01 -4.506621420e-01 5.82 -4.707769311e-02 -3.089218355e-01 -4.291708937e-01 5.84 -4.206551005e-02 -2.897327011e-01 -4.071217611e-01 5.86 -3.741543558e-02 -2.706118392e-01 -3.846685860e-01 5.88 -3.311678340e-02 -2.517402215e-01 -3.620162607e-01 5.90 -2.915827676e-02 -2.333944207e-01 -3.393787161e-01 5.92 -2.552806541e-02 -2.158673178e-01 -3.169660622e-01 5.94 -2.221374532e-02 -1.993405982e-01 -2.949530288e-01 5.96 -1.920238235e-02 -1.839122574e-01 -2.736069272e-01 5.98 -1.648054052e-02 -1.696189523e-01 -2.532896920e-01 6.00 -1.403431569e-02 -1.564535723e-01 -2.342158952e-01