# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Mendelev-M-I-Zhang-F-Ye-Z-et-al--Al-Sm # implementation = 2015--Mendelev-M-I--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 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 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 8.168223484e+04 nan nan 1.18 6.627172892e+04 nan nan 1.20 5.263352016e+04 nan nan 1.22 4.186457540e+04 nan nan 1.24 3.337043918e+04 nan nan 1.26 2.665324837e+04 nan nan 1.28 2.132827437e+04 nan nan 1.30 1.709722366e+04 5.805547342e+04 nan 1.32 1.372817209e+04 4.701899107e+04 6.929660995e+04 1.34 1.104005779e+04 3.815220398e+04 5.653593552e+04 1.36 8.891114250e+03 3.101262033e+04 4.606850416e+04 1.38 7.170056527e+03 2.525151450e+04 3.760574152e+04 1.40 5.789280839e+03 2.059329163e+04 3.074914905e+04 1.42 4.679690489e+03 1.681938422e+04 2.518247574e+04 1.44 3.786667689e+03 1.375609144e+04 2.065421007e+04 1.46 3.066919974e+03 1.126509797e+04 1.696378945e+04 1.48 2.486061830e+03 9.236102717e+03 1.395086659e+04 1.50 2.016730473e+03 7.580909261e+03 1.148698696e+04 1.52 1.637106052e+03 6.228713079e+03 9.469010437e+03 1.54 1.329731884e+03 5.122549744e+03 7.813832797e+03 1.56 1.080626440e+03 4.216504497e+03 6.454343972e+03 1.58 8.785817022e+02 3.473513690e+03 5.336277734e+03 1.60 7.145910998e+02 2.863594046e+03 4.415649351e+03 1.62 5.813988383e+02 2.362412705e+03 3.656710054e+03 1.64 4.731536488e+02 1.950184941e+03 3.030359942e+03 1.66 3.851353622e+02 1.610810741e+03 2.512884750e+03 1.68 3.135325717e+02 1.331172217e+03 2.084935963e+03 1.70 2.552627285e+02 1.100569059e+03 1.730709897e+03 1.72 2.078282685e+02 9.102635062e+02 1.437270711e+03 1.74 1.692052445e+02 7.531099630e+02 1.194005472e+03 1.76 1.377517388e+02 6.232551566e+02 9.921988803e+02 1.78 1.121329121e+02 5.158988270e+02 8.246879305e+02 1.80 9.126241479e+01 4.271003675e+02 6.855789967e+02 1.82 7.425591392e+01 3.536204085e+02 5.700171885e+02 1.84 6.039271539e+01 2.927924744e+02 4.739920520e+02 1.86 4.908689193e+01 2.424207526e+02 3.941820387e+02 1.88 3.986268209e+01 2.006981493e+02 3.278359311e+02 1.90 3.233296955e+01 1.661361580e+02 2.726742176e+02 1.92 2.618227889e+01 1.375056665e+02 2.268067201e+02 1.94 2.115309984e+01 1.137891638e+02 1.886641188e+02 1.96 1.703601177e+01 9.414339833e+01 1.569424030e+02 1.98 1.366235300e+01 7.786955412e+01 1.305572693e+02 2.00 1.089381697e+01 6.438831142e+01 1.086069920e+02 2.02 8.616147732e+00 5.321930796e+01 9.034258566e+01 2.04 6.736705063e+00 4.396368709e+01 7.514190780e+01 2.06 5.180159596e+00 3.629050098e+01 6.248751109e+01 2.08 3.885504666e+00 2.992604351e+01 5.194896765e+01 2.10 2.803921146e+00 2.464461075e+01 4.316830054e+01 2.12 1.896067377e+00 2.025878626e+01 3.584811082e+01 2.14 1.129807668e+00 1.661273865e+01 2.974181749e+01 2.16 4.788870707e-01 1.357717344e+01 2.464491656e+01 2.18 -7.800857244e-02 1.104469889e+01 2.038750167e+01 2.20 -5.581308012e-01 8.926490001e+00 1.682871958e+01 2.22 -9.753680762e-01 7.149614452e+00 1.385147453e+01 2.24 -1.340822597e+00 5.654168770e+00 1.135801146e+01 2.26 -1.663328610e+00 4.390835027e+00 9.266459582e+00 2.28 -1.949921789e+00 3.318916637e+00 7.508151266e+00 2.30 -2.206232474e+00 2.404872118e+00 6.025498912e+00 2.32 -2.436732302e+00 1.621111131e+00 4.770498014e+00 2.34 -2.644936041e+00 9.449546205e-01 3.703724406e+00 2.36 -2.833834637e+00 3.596937958e-01 2.792394418e+00 2.38 -3.006150187e+00 -1.496432376e-01 2.009679840e+00 2.40 -3.164358822e+00 -5.969491141e-01 1.333621792e+00 2.42 -3.309906832e+00 -9.926856829e-01 7.476766092e-01 2.44 -3.439391850e+00 -1.345565415e+00 2.378430903e-01 2.46 -3.553415741e+00 -1.663232116e+00 -2.088870852e-01 2.48 -3.653916349e+00 -1.951353597e+00 -6.032741842e-01 2.50 -3.742315861e+00 -2.214264390e+00 -9.543230329e-01 2.52 -3.819752902e+00 -2.455429058e+00 -1.269521966e+00 2.54 -3.887232236e+00 -2.677644119e+00 -1.554874562e+00 2.56 -3.945733923e+00 -2.883045395e+00 -1.814941629e+00 2.58 -3.996287176e+00 -3.073182656e+00 -2.053321635e+00 2.60 -4.039921475e+00 -3.249107045e+00 -2.272965086e+00 2.62 -4.077462691e+00 -3.411458820e+00 -2.476298974e+00 2.64 -4.109448274e+00 -3.560565706e+00 -2.665322133e+00 2.66 -4.136245215e+00 -3.696546793e+00 -2.841676950e+00 2.68 -4.158087959e+00 -3.819424263e+00 -3.006699701e+00 2.70 -4.175048917e+00 -3.929237958e+00 -3.161452661e+00 2.72 -4.187149902e+00 -4.024371384e+00 -3.304059986e+00 2.74 -4.194464975e+00 -4.104201338e+00 -3.433544404e+00 2.76 -4.197157978e+00 -4.170329975e+00 -3.551723656e+00 2.78 -4.195499117e+00 -4.224357000e+00 -3.660106530e+00 2.80 -4.189855887e+00 -4.267833224e+00 -3.760000877e+00 2.82 -4.180674576e+00 -4.302194122e+00 -3.852410783e+00 2.84 -4.168380730e+00 -4.328617047e+00 -3.937988535e+00 2.86 -4.153267934e+00 -4.347858686e+00 -4.017074342e+00 2.88 -4.135584967e+00 -4.360434560e+00 -4.089816886e+00 2.90 -4.115571543e+00 -4.366734008e+00 -4.156248138e+00 2.92 -4.093450745e+00 -4.367081155e+00 -4.216322074e+00 2.94 -4.069403031e+00 -4.361759945e+00 -4.269945759e+00 2.96 -4.043559429e+00 -4.351088434e+00 -4.317008140e+00 2.98 -4.016017746e+00 -4.335456359e+00 -4.357402249e+00 3.00 -3.986857519e+00 -4.315264746e+00 -4.391043517e+00 3.02 -3.956151968e+00 -4.290934365e+00 -4.417886090e+00 3.04 -3.923976045e+00 -4.262917890e+00 -4.437937576e+00 3.06 -3.890410280e+00 -4.231715543e+00 -4.451272079e+00 3.08 -3.855542181e+00 -4.197896708e+00 -4.458040804e+00 3.10 -3.819461545e+00 -4.162088277e+00 -4.458478838e+00 3.12 -3.782243855e+00 -4.124947604e+00 -4.452906164e+00 3.14 -3.743944384e+00 -4.087132115e+00 -4.441727626e+00 3.16 -3.704608026e+00 -4.049265461e+00 -4.425442427e+00 3.18 -3.664278497e+00 -4.011897989e+00 -4.404613599e+00 3.20 -3.623023091e+00 -3.975448599e+00 -4.379803306e+00 3.22 -3.580925645e+00 -3.940148253e+00 -4.351495176e+00 3.24 -3.538089022e+00 -3.906071112e+00 -4.320073487e+00 3.26 -3.494639895e+00 -3.873209296e+00 -4.285858708e+00 3.28 -3.450714769e+00 -3.841491214e+00 -4.249131235e+00 3.30 -3.406439997e+00 -3.810793854e+00 -4.210116769e+00 3.32 -3.361905512e+00 -3.780956656e+00 -4.169028672e+00 3.34 -3.317155809e+00 -3.751796245e+00 -4.126083094e+00 3.36 -3.272233885e+00 -3.723123064e+00 -4.081503591e+00 3.38 -3.227197609e+00 -3.694756467e+00 -4.035528436e+00 3.40 -3.182119795e+00 -3.666533441e+00 -3.988420874e+00 3.42 -3.137086741e+00 -3.638312361e+00 -3.940474249e+00 3.44 -3.092178802e+00 -3.609971645e+00 -3.891964913e+00 3.46 -3.047456739e+00 -3.581399398e+00 -3.843124264e+00 3.48 -3.002968177e+00 -3.552472096e+00 -3.794157795e+00 3.50 -2.958752919e+00 -3.523053668e+00 -3.745260194e+00 3.52 -2.914848131e+00 -3.493028727e+00 -3.696624099e+00 3.54 -2.871290717e+00 -3.462312230e+00 -3.648443695e+00 3.56 -2.828116604e+00 -3.430851374e+00 -3.600914191e+00 3.58 -2.785358843e+00 -3.398625225e+00 -3.554228027e+00 3.60 -2.743045118e+00 -3.365641642e+00 -3.508568533e+00 3.62 -2.701195082e+00 -3.331931769e+00 -3.464101569e+00 3.64 -2.659817352e+00 -3.297549439e+00 -3.420965546e+00 3.66 -2.618906447e+00 -3.262570823e+00 -3.379260030e+00 3.68 -2.578441382e+00 -3.227085060e+00 -3.339033022e+00 3.70 -2.538385508e+00 -3.191180368e+00 -3.300266780e+00 3.72 -2.498687542e+00 -3.154927791e+00 -3.262864951e+00 3.74 -2.459283830e+00 -3.118382332e+00 -3.226670961e+00 3.76 -2.420101868e+00 -3.081588941e+00 -3.191499072e+00 3.78 -2.381064875e+00 -3.044572479e+00 -3.157144280e+00 3.80 -2.342096904e+00 -3.007344702e+00 -3.123392133e+00 3.82 -2.303129080e+00 -2.969919247e+00 -3.090029764e+00 3.84 -2.264106682e+00 -2.932312406e+00 -3.056857243e+00 3.86 -2.224996501e+00 -2.894542242e+00 -3.023698688e+00 3.88 -2.185794076e+00 -2.856627739e+00 -2.990412272e+00 3.90 -2.146530357e+00 -2.818587972e+00 -2.956898088e+00 3.92 -2.107277260e+00 -2.780441352e+00 -2.923102710e+00 3.94 -2.068149820e+00 -2.742204967e+00 -2.889019155e+00 3.96 -2.029283162e+00 -2.703894032e+00 -2.854680811e+00 3.98 -1.990796882e+00 -2.665521504e+00 -2.820147743e+00 4.00 -1.952782330e+00 -2.627097922e+00 -2.785483651e+00 4.02 -1.915291218e+00 -2.588632068e+00 -2.750725866e+00 4.04 -1.878349983e+00 -2.550132264e+00 -2.715892377e+00 4.06 -1.841981759e+00 -2.511607666e+00 -2.681010567e+00 4.08 -1.806209345e+00 -2.473069915e+00 -2.646117999e+00 4.10 -1.771055262e+00 -2.434535205e+00 -2.611258906e+00 4.12 -1.736541014e+00 -2.396026838e+00 -2.576479635e+00 4.14 -1.702685818e+00 -2.357578299e+00 -2.541822926e+00 4.16 -1.669505023e+00 -2.319236903e+00 -2.507320952e+00 4.18 -1.637008435e+00 -2.281066542e+00 -2.472989273e+00 4.20 -1.605198730e+00 -2.243131933e+00 -2.438835198e+00 4.22 -1.574070091e+00 -2.205478967e+00 -2.404866722e+00 4.24 -1.543607186e+00 -2.168140018e+00 -2.371092847e+00 4.26 -1.513784592e+00 -2.131141013e+00 -2.337523316e+00 4.28 -1.484566740e+00 -2.094506234e+00 -2.304168340e+00 4.30 -1.455908422e+00 -2.058261211e+00 -2.271038305e+00 4.32 -1.427755825e+00 -2.022434047e+00 -2.238143459e+00 4.34 -1.400048156e+00 -1.987055498e+00 -2.205493583e+00 4.36 -1.372719689e+00 -1.952158124e+00 -2.173097651e+00 4.38 -1.345702301e+00 -1.917774769e+00 -2.140963494e+00 4.40 -1.318928266e+00 -1.883936617e+00 -2.109097458e+00 4.42 -1.292333242e+00 -1.850671052e+00 -2.077504080e+00 4.44 -1.265859302e+00 -1.817999513e+00 -2.046185784e+00 4.46 -1.239457773e+00 -1.785935512e+00 -2.015142594e+00 4.48 -1.213091697e+00 -1.754482956e+00 -1.984371904e+00 4.50 -1.186737658e+00 -1.723634887e+00 -1.953868275e+00 4.52 -1.160386720e+00 -1.693372737e+00 -1.923623304e+00 4.54 -1.134044161e+00 -1.663666152e+00 -1.893625550e+00 4.56 -1.107727665e+00 -1.634473424e+00 -1.863860554e+00 4.58 -1.081463650e+00 -1.605742553e+00 -1.834310935e+00 4.60 -1.055281254e+00 -1.577412897e+00 -1.804956604e+00 4.62 -1.029203545e+00 -1.549417408e+00 -1.775775103e+00 4.64 -1.003237624e+00 -1.521685337e+00 -1.746742143e+00 4.66 -9.773804486e-01 -1.494145370e+00 -1.717832338e+00 4.68 -9.516303594e-01 -1.466729007e+00 -1.689020092e+00 4.70 -9.259878704e-01 -1.439374118e+00 -1.660280666e+00 4.72 -9.004560053e-01 -1.412028425e+00 -1.631591433e+00 4.74 -8.750410874e-01 -1.384652765e+00 -1.602933364e+00 4.76 -8.497514781e-01 -1.357223871e+00 -1.574292730e+00 4.78 -8.245991155e-01 -1.329736466e+00 -1.545663047e+00 4.80 -7.995992703e-01 -1.302204344e+00 -1.517047306e+00 4.82 -7.747695043e-01 -1.274659818e+00 -1.488459891e+00 4.84 -7.501310621e-01 -1.247147992e+00 -1.459920706e+00 4.86 -7.257032380e-01 -1.219718227e+00 -1.431444739e+00 4.88 -7.015073362e-01 -1.192417210e+00 -1.403042139e+00 4.90 -6.775632127e-01 -1.165281804e+00 -1.374720354e+00 4.92 -6.538865530e-01 -1.138328582e+00 -1.346485751e+00 4.94 -6.305005740e-01 -1.111560738e+00 -1.318344759e+00 4.96 -6.074103896e-01 -1.084981720e+00 -1.290304634e+00 4.98 -5.846304581e-01 -1.058596121e+00 -1.262373901e+00 5.00 -5.621794598e-01 -1.032409577e+00 -1.234562515e+00 5.02 -5.400333659e-01 -1.006429056e+00 -1.206881805e+00 5.04 -5.182022697e-01 -9.806618479e-01 -1.179344260e+00 5.06 -4.967081302e-01 -9.551165745e-01 -1.151963187e+00 5.08 -4.755078208e-01 -9.298018457e-01 -1.124752290e+00 5.10 -4.543434307e-01 -9.047276789e-01 -1.097725237e+00 5.12 -4.335253929e-01 -8.799032241e-01 -1.070895156e+00 5.14 -4.132908854e-01 -8.553397340e-01 -1.044274186e+00 5.16 -3.937311258e-01 -8.310462567e-01 -1.017873076e+00 5.18 -3.753030522e-01 -8.070345657e-01 -9.917009329e-01 5.20 -3.583220136e-01 -7.833149698e-01 -9.657650157e-01 5.22 -3.422941203e-01 -7.598960010e-01 -9.400702108e-01 5.24 -3.261857013e-01 -7.367908817e-01 -9.146193894e-01 5.26 -3.091819045e-01 -7.140095473e-01 -8.894137132e-01 5.28 -2.909191942e-01 -6.915543136e-01 -8.644515528e-01 5.30 -2.713463757e-01 -6.694413295e-01 -8.397308065e-01 5.32 -2.505908639e-01 -6.476853502e-01 -8.152470194e-01 5.34 -2.291188692e-01 -6.262555897e-01 -7.909957063e-01 5.36 -2.075268906e-01 -6.051112525e-01 -7.669716550e-01 5.38 -1.864717960e-01 -5.843460051e-01 -7.431704191e-01 5.40 -1.663921979e-01 -5.640366687e-01 -7.195871361e-01 5.42 -1.475547326e-01 -5.442290033e-01 -6.962218331e-01 5.44 -1.301028901e-01 -5.249640075e-01 -6.730695885e-01 5.46 -1.140937817e-01 -5.063157158e-01 -6.501390528e-01 5.48 -9.952543007e-02 -4.881080829e-01 -6.274279026e-01 5.50 -8.635671229e-02 -4.701708138e-01 -6.049448324e-01 5.52 -7.452168968e-02 -4.524162721e-01 -5.827133678e-01 5.54 -6.393971892e-02 -4.347953361e-01 -5.607215819e-01 5.56 -5.452244940e-02 -4.170907101e-01 -5.389929806e-01 5.58 -4.617856894e-02 -3.993609455e-01 -5.175731664e-01 5.60 -3.881695934e-02 -3.818165785e-01 -4.963622051e-01 5.62 -3.234875016e-02 -3.646034057e-01 -4.751722217e-01 5.64 -2.668855967e-02 -3.479080877e-01 -4.544049767e-01 5.66 -2.175527249e-02 -3.319947413e-01 -4.343726064e-01 5.68 -1.747262068e-02 -3.164330009e-01 -4.152904466e-01 5.70 -1.376961129e-02 -3.009554996e-01 -3.975134435e-01 5.72 -1.058086937e-02 -2.854215830e-01 -3.803891646e-01 5.74 -7.846942745e-03 -2.697890828e-01 -3.630620596e-01 5.76 -5.514594566e-03 -2.541147535e-01 -3.448857796e-01 5.78 -3.537095654e-03 -2.380952857e-01 -3.257598334e-01 5.80 -1.874521114e-03 -2.214676447e-01 -3.057932828e-01 5.82 -4.940487045e-04 -2.043554729e-01 -2.851789143e-01 5.84 6.306459163e-04 -1.870323594e-01 -2.641044463e-01 5.86 1.523452441e-03 -1.697389202e-01 -2.427265381e-01 5.88 2.207844936e-03 -1.526584251e-01 -2.212534504e-01 5.90 2.706812272e-03 -1.360710212e-01 -1.999028779e-01 5.92 3.042723757e-03 -1.202743387e-01 -1.788889384e-01 5.94 3.237199931e-03 -1.054558734e-01 -1.583904629e-01 5.96 3.310988844e-03 -9.172036635e-02 -1.386788132e-01 5.98 3.283848400e-03 -7.911201549e-02 -1.201197820e-01 6.00 3.174435512e-03 -6.763189244e-02 -1.029314720e-01