# 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 = AlSm3 # 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 -6.982528739e+05 nan nan 1.18 -6.051602710e+05 nan nan 1.20 -5.182108720e+05 nan nan 1.22 -4.369040458e+05 nan nan 1.24 -3.607894563e+05 nan nan 1.26 -2.907672138e+05 nan nan 1.28 -2.337246081e+05 nan nan 1.30 -1.882242107e+05 -5.543885376e+05 nan 1.32 -1.518540864e+05 -4.774554599e+05 -6.239033712e+05 1.34 -1.227229110e+05 -4.050994162e+05 -5.449860074e+05 1.36 -9.934236800e+04 -3.369895297e+05 -4.706933883e+05 1.38 -8.053937214e+04 -2.757048893e+05 -4.006976040e+05 1.40 -6.538723331e+04 -2.258091684e+05 -3.346953557e+05 1.42 -5.315306213e+04 -1.852439288e+05 -2.753350958e+05 1.44 -4.325643286e+04 -1.521957555e+05 -2.267650283e+05 1.46 -3.523648792e+04 -1.252181348e+05 -1.870449232e+05 1.48 -2.872670348e+04 -1.031558147e+05 -1.544997602e+05 1.50 -2.343510479e+04 -8.508325735e+04 -1.277854990e+05 1.52 -1.912824449e+04 -7.025524037e+04 -1.058212812e+05 1.54 -1.561869908e+04 -5.807051364e+04 -8.773371299e+04 1.56 -1.275581116e+04 -4.804331949e+04 -7.281534118e+04 1.58 -1.041836026e+04 -3.978074671e+04 -6.049251127e+04 1.60 -8.508542691e+03 -3.296423720e+04 -5.029948984e+04 1.62 -6.947129361e+03 -2.733434086e+04 -4.185696888e+04 1.64 -5.669870021e+03 -2.267922186e+04 -3.485527915e+04 1.66 -4.624630919e+03 -1.882583177e+04 -2.904138376e+04 1.68 -3.769074794e+03 -1.563272811e+04 -2.420833576e+04 1.70 -3.068741802e+03 -1.298422488e+04 -2.018668896e+04 1.72 -2.495499612e+03 -1.078561511e+04 -1.683725713e+04 1.74 -2.026365978e+03 -8.959185111e+03 -1.404539267e+04 1.76 -1.642562899e+03 -7.440961245e+03 -1.171658924e+04 1.78 -1.328742061e+03 -6.178194650e+03 -9.772887867e+03 1.80 -1.072350616e+03 -5.127374018e+03 -8.149919674e+03 1.82 -8.631006721e+02 -4.252583068e+03 -6.794465760e+03 1.84 -6.925390580e+02 -3.524150801e+03 -5.662353371e+03 1.86 -5.537173392e+02 -2.917547044e+03 -4.716749361e+03 1.88 -4.409247836e+02 -2.412473326e+03 -3.926923414e+03 1.90 -3.494679317e+02 -1.992109348e+03 -3.267236867e+03 1.92 -2.754892496e+02 -1.642474794e+03 -2.716294858e+03 1.94 -2.158184298e+02 -1.351903914e+03 -2.256240775e+03 1.96 -1.678491452e+02 -1.110633738e+03 -1.872168273e+03 1.98 -1.294343227e+02 -9.104940105e+02 -1.551633978e+03 2.00 -9.880335618e+01 -7.446502727e+02 -1.284237500e+03 2.02 -7.449809084e+01 -6.073875344e+02 -1.061276766e+03 2.04 -5.532013283e+01 -4.939293418e+02 -8.754717211e+02 2.06 -4.028675162e+01 -4.002846767e+02 -7.207330573e+02 2.08 -2.859313320e+01 -3.231200730e+02 -5.919683044e+02 2.10 -1.958101185e+01 -2.596544571e+02 -4.849180302e+02 2.12 -1.271299042e+01 -2.075690355e+02 -3.960187786e+02 2.14 -7.551369774e+00 -1.649309889e+02 -3.222893321e+02 2.16 -3.740708506e+00 -1.301291236e+02 -2.612355327e+02 2.18 -9.933488932e-01 -1.018203683e+02 -2.107703893e+02 2.20 9.225459989e-01 -7.888454188e+01 -1.691457625e+02 2.22 2.193287736e+00 -6.038628037e+01 -1.348947998e+02 2.24 2.968261920e+00 -4.554473981e+01 -1.067875768e+02 2.26 3.366787289e+00 -3.370871772e+01 -8.379365880e+01 2.28 3.483785770e+00 -2.433588588e+01 -6.505009822e+01 2.30 3.394411508e+00 -1.697530868e+01 -4.983478345e+01 2.32 3.157788028e+00 -1.125286294e+01 -3.754403388e+01 2.34 2.820019631e+00 -6.859024552e+00 -2.767369102e+01 2.36 2.416711157e+00 -3.537568202e+00 -1.980326177e+01 2.38 1.974913131e+00 -1.078040610e+00 -1.358124358e+01 2.40 1.514868831e+00 6.919009924e-01 -8.714433192e+00 2.42 1.051624750e+00 1.913525972e+00 -4.958778970e+00 2.44 5.979765739e-01 2.702299458e+00 -2.111253137e+00 2.46 1.619412992e-01 3.152323346e+00 -2.721023639e-03 2.48 -2.517205186e-01 3.340013760e+00 1.507807297e+00 2.50 -6.399918017e-01 3.327332009e+00 2.537942213e+00 2.52 -1.001152261e+00 3.164407540e+00 3.185625277e+00 2.54 -1.334444888e+00 2.891669076e+00 3.532031681e+00 2.56 -1.639845382e+00 2.541607877e+00 3.644097847e+00 2.58 -1.917926427e+00 2.140207330e+00 3.576947513e+00 2.60 -2.169810636e+00 1.708107256e+00 3.375787565e+00 2.62 -2.397152329e+00 1.261556453e+00 3.077380459e+00 2.64 -2.601881520e+00 8.131760099e-01 2.711359474e+00 2.66 -2.786020212e+00 3.725625748e-01 2.301363745e+00 2.68 -2.951693995e+00 -5.324289479e-02 1.865909558e+00 2.70 -3.101140733e+00 -4.592801469e-01 1.419209826e+00 2.72 -3.237015684e+00 -8.412951502e-01 9.732768288e-01 2.74 -3.361177270e+00 -1.196400461e+00 5.370553485e-01 2.76 -3.475095287e+00 -1.523575996e+00 1.159533589e-01 2.78 -3.580139896e+00 -1.822644483e+00 -2.862695775e-01 2.80 -3.677556296e+00 -2.094139189e+00 -6.671450093e-01 2.82 -3.768238330e+00 -2.339183826e+00 -1.025217680e+00 2.84 -3.852692372e+00 -2.559397972e+00 -1.359825380e+00 2.86 -3.931151228e+00 -2.756798759e+00 -1.670904941e+00 2.88 -4.003592862e+00 -2.933781318e+00 -1.958792399e+00 2.90 -4.069865354e+00 -3.092578987e+00 -2.224089511e+00 2.92 -4.129965122e+00 -3.235177770e+00 -2.467576990e+00 2.94 -4.184141110e+00 -3.363468744e+00 -2.690155676e+00 2.96 -4.232810411e+00 -3.479221743e+00 -2.892810692e+00 2.98 -4.276433602e+00 -3.584033224e+00 -3.076600495e+00 3.00 -4.315477779e+00 -3.679285601e+00 -3.242670906e+00 3.02 -4.350352024e+00 -3.766154816e+00 -3.392293577e+00 3.04 -4.381341340e+00 -3.845629473e+00 -3.526921256e+00 3.06 -4.408620317e+00 -3.918458891e+00 -3.648113402e+00 3.08 -4.432278108e+00 -3.985077870e+00 -3.757343425e+00 3.10 -4.452342200e+00 -4.045698984e+00 -3.855961453e+00 3.12 -4.468801493e+00 -4.100425452e+00 -3.945190576e+00 3.14 -4.481632250e+00 -4.149270830e+00 -4.026035862e+00 3.16 -4.490837658e+00 -4.192188158e+00 -4.099168767e+00 3.18 -4.496446348e+00 -4.229239874e+00 -4.164993117e+00 3.20 -4.498479845e+00 -4.260678223e+00 -4.223738342e+00 3.22 -4.496948717e+00 -4.286885840e+00 -4.275529639e+00 3.24 -4.491854600e+00 -4.308295200e+00 -4.320475713e+00 3.26 -4.483193785e+00 -4.325357837e+00 -4.358803978e+00 3.28 -4.470963653e+00 -4.338528437e+00 -4.390867826e+00 3.30 -4.455174432e+00 -4.348219194e+00 -4.417114293e+00 3.32 -4.435936745e+00 -4.354965317e+00 -4.438328611e+00 3.34 -4.413364064e+00 -4.359161709e+00 -4.455201038e+00 3.36 -4.387503107e+00 -4.360934950e+00 -4.468095406e+00 3.38 -4.358422950e+00 -4.360393306e+00 -4.477354736e+00 3.40 -4.326222529e+00 -4.357631789e+00 -4.483274759e+00 3.42 -4.291040502e+00 -4.352737381e+00 -4.486107422e+00 3.44 -4.253056480e+00 -4.345797411e+00 -4.486053697e+00 3.46 -4.212461724e+00 -4.336918313e+00 -4.483263255e+00 3.48 -4.169446528e+00 -4.326233873e+00 -4.477842723e+00 3.50 -4.124200728e+00 -4.313895100e+00 -4.469866011e+00 3.52 -4.076913117e+00 -4.300047281e+00 -4.459392963e+00 3.54 -4.027773714e+00 -4.284824579e+00 -4.446494040e+00 3.56 -3.976979670e+00 -4.268349306e+00 -4.431265659e+00 3.58 -3.924743490e+00 -4.250732388e+00 -4.413846512e+00 3.60 -3.871300364e+00 -4.232075019e+00 -4.394431007e+00 3.62 -3.816891967e+00 -4.212470053e+00 -4.373234212e+00 3.64 -3.761750604e+00 -4.191998121e+00 -4.350456600e+00 3.66 -3.706101412e+00 -4.170725056e+00 -4.326283647e+00 3.68 -3.650168561e+00 -4.148706119e+00 -4.300889321e+00 3.70 -3.594180330e+00 -4.125992218e+00 -4.274440596e+00 3.72 -3.538358128e+00 -4.102636739e+00 -4.247101369e+00 3.74 -3.482906171e+00 -4.078693800e+00 -4.219023783e+00 3.76 -3.428007803e+00 -4.054214793e+00 -4.190336407e+00 3.78 -3.373822929e+00 -4.029252332e+00 -4.161143749e+00 3.80 -3.320488836e+00 -4.003849925e+00 -4.131524534e+00 3.82 -3.268120778e+00 -3.978028620e+00 -4.101532164e+00 3.84 -3.216811904e+00 -3.951787805e+00 -4.071197259e+00 3.86 -3.166633716e+00 -3.925108342e+00 -4.040530863e+00 3.88 -3.117637148e+00 -3.897956687e+00 -4.009528295e+00 3.90 -3.069854324e+00 -3.870290107e+00 -3.978173711e+00 3.92 -3.023301057e+00 -3.842062210e+00 -3.946445437e+00 3.94 -2.977980138e+00 -3.813223060e+00 -3.914322131e+00 3.96 -2.933885501e+00 -3.783718612e+00 -3.881789837e+00 3.98 -2.891007308e+00 -3.753493785e+00 -3.848850024e+00 4.00 -2.849338041e+00 -3.722496413e+00 -3.815528649e+00 4.02 -2.808876845e+00 -3.690682737e+00 -3.781884236e+00 4.04 -2.769616274e+00 -3.658014899e+00 -3.747994343e+00 4.06 -2.731529327e+00 -3.624455506e+00 -3.713936518e+00 4.08 -2.694569595e+00 -3.589970664e+00 -3.679787318e+00 4.10 -2.658672999e+00 -3.554534586e+00 -3.645623449e+00 4.12 -2.623760075e+00 -3.518134960e+00 -3.611523114e+00 4.14 -2.589738834e+00 -3.480779163e+00 -3.577567620e+00 4.16 -2.556508260e+00 -3.442501385e+00 -3.543843275e+00 4.18 -2.523962489e+00 -3.403370750e+00 -3.510441811e+00 4.20 -2.491995712e+00 -3.363496924e+00 -3.477449134e+00 4.22 -2.460507876e+00 -3.323009239e+00 -3.444935597e+00 4.24 -2.429411210e+00 -3.282035522e+00 -3.412954237e+00 4.26 -2.398637664e+00 -3.240699423e+00 -3.381539702e+00 4.28 -2.368147284e+00 -3.199119202e+00 -3.350707436e+00 4.30 -2.337933248e+00 -3.157406593e+00 -3.320453160e+00 4.32 -2.308001816e+00 -3.115665800e+00 -3.290752722e+00 4.34 -2.278356192e+00 -3.073992638e+00 -3.261562358e+00 4.36 -2.248995803e+00 -3.032473871e+00 -3.232819446e+00 4.38 -2.219916517e+00 -2.991186780e+00 -3.204443797e+00 4.40 -2.191110960e+00 -2.950198992e+00 -3.176339574e+00 4.42 -2.162568929e+00 -2.909568638e+00 -3.148397894e+00 4.44 -2.134277935e+00 -2.869344849e+00 -3.120500198e+00 4.46 -2.106223874e+00 -2.829568673e+00 -3.092522463e+00 4.48 -2.078391844e+00 -2.790274434e+00 -3.064340341e+00 4.50 -2.050767131e+00 -2.751491603e+00 -3.035835305e+00 4.52 -2.023336228e+00 -2.713246840e+00 -3.006901325e+00 4.54 -1.996086421e+00 -2.675562327e+00 -2.977446238e+00 4.56 -1.969004721e+00 -2.638452429e+00 -2.947390895e+00 4.58 -1.942077816e+00 -2.601923196e+00 -2.916672862e+00 4.60 -1.915292136e+00 -2.565972322e+00 -2.885251076e+00 4.62 -1.888633925e+00 -2.530589224e+00 -2.853111074e+00 4.64 -1.862089312e+00 -2.495755285e+00 -2.820269178e+00 4.66 -1.835644385e+00 -2.461444251e+00 -2.786759724e+00 4.68 -1.809285229e+00 -2.427622792e+00 -2.752620617e+00 4.70 -1.782998035e+00 -2.394251255e+00 -2.717891937e+00 4.72 -1.756769122e+00 -2.361284603e+00 -2.682615690e+00 4.74 -1.730585032e+00 -2.328673563e+00 -2.646835554e+00 4.76 -1.704432535e+00 -2.296365990e+00 -2.610596630e+00 4.78 -1.678298729e+00 -2.264308463e+00 -2.573945191e+00 4.80 -1.652171081e+00 -2.232448124e+00 -2.536928434e+00 4.82 -1.626037452e+00 -2.200734768e+00 -2.499594226e+00 4.84 -1.599886160e+00 -2.169123217e+00 -2.461990861e+00 4.86 -1.573706039e+00 -2.137575962e+00 -2.424166810e+00 4.88 -1.547486441e+00 -2.106066116e+00 -2.386170484e+00 4.90 -1.521217244e+00 -2.074580674e+00 -2.348049987e+00 4.92 -1.494888892e+00 -2.043122958e+00 -2.309852886e+00 4.94 -1.468492855e+00 -2.011705040e+00 -2.271625973e+00 4.96 -1.442020893e+00 -1.980339185e+00 -2.233415044e+00 4.98 -1.415465217e+00 -1.949037125e+00 -2.195264676e+00 5.00 -1.388820162e+00 -1.917810070e+00 -2.157218013e+00 5.02 -1.362078438e+00 -1.886668687e+00 -2.119316561e+00 5.04 -1.335237688e+00 -1.855623101e+00 -2.081599995e+00 5.06 -1.308289838e+00 -1.824682894e+00 -2.044105966e+00 5.08 -1.281238926e+00 -1.793857104e+00 -2.006869926e+00 5.10 -1.254071372e+00 -1.763154225e+00 -1.969924973e+00 5.12 -1.226798718e+00 -1.732582203e+00 -1.933301689e+00 5.14 -1.199384137e+00 -1.702148440e+00 -1.897028014e+00 5.16 -1.171734221e+00 -1.671859808e+00 -1.861129123e+00 5.18 -1.144113716e+00 -1.641722643e+00 -1.825627316e+00 5.20 -1.116721284e+00 -1.611742734e+00 -1.790541948e+00 5.22 -1.089751154e+00 -1.581925362e+00 -1.755889364e+00 5.24 -1.062695669e+00 -1.552275279e+00 -1.721682845e+00 5.26 -1.035041834e+00 -1.522796735e+00 -1.687932598e+00 5.28 -1.006573141e+00 -1.493493535e+00 -1.654645772e+00 5.30 -9.772755847e-01 -1.464368943e+00 -1.621826461e+00 5.32 -9.472240103e-01 -1.435425711e+00 -1.589475805e+00 5.34 -9.168348506e-01 -1.406666334e+00 -1.557592066e+00 5.36 -8.865523689e-01 -1.378092704e+00 -1.526170724e+00 5.38 -8.566305558e-01 -1.349706347e+00 -1.495204685e+00 5.40 -8.272299253e-01 -1.321508861e+00 -1.464684450e+00 5.42 -7.984542668e-01 -1.293500650e+00 -1.434598315e+00 5.44 -7.703560966e-01 -1.265683014e+00 -1.404932660e+00 5.46 -7.427025244e-01 -1.238056028e+00 -1.375672403e+00 5.48 -7.155381156e-01 -1.210620907e+00 -1.346801084e+00 5.50 -6.891026307e-01 -1.183377086e+00 -1.318301301e+00 5.52 -6.635589341e-01 -1.156326822e+00 -1.290155812e+00 5.54 -6.390109538e-01 -1.129469952e+00 -1.262346817e+00 5.56 -6.156490336e-01 -1.102807997e+00 -1.234857711e+00 5.58 -5.933862572e-01 -1.076346117e+00 -1.207672848e+00 5.60 -5.715766007e-01 -1.050083166e+00 -1.180778387e+00 5.62 -5.497677112e-01 -1.024023761e+00 -1.154164332e+00 5.64 -5.276778018e-01 -9.981824879e-01 -1.127823059e+00 5.66 -5.051561270e-01 -9.725387644e-01 -1.101749190e+00 5.68 -4.821507608e-01 -9.470106016e-01 -1.075952024e+00 5.70 -4.586826264e-01 -9.217725199e-01 -1.050420706e+00 5.72 -4.347814253e-01 -8.969635302e-01 -1.025175263e+00 5.74 -4.106168951e-01 -8.724125545e-01 -1.000209291e+00 5.76 -3.865966863e-01 -8.484680328e-01 -9.754105188e-01 5.78 -3.630404472e-01 -8.250651964e-01 -9.509090168e-01 5.80 -3.401879158e-01 -8.021125996e-01 -9.268965270e-01 5.82 -3.182165683e-01 -7.799390192e-01 -9.034895147e-01 5.84 -2.972550982e-01 -7.578571719e-01 -8.803216227e-01 5.86 -2.773905944e-01 -7.353157076e-01 -8.576069314e-01 5.88 -2.586754821e-01 -7.115984829e-01 -8.356246434e-01 5.90 -2.411349159e-01 -6.862859722e-01 -8.148304899e-01 5.92 -2.247728912e-01 -6.594134676e-01 -7.941254319e-01 5.94 -2.095771995e-01 -6.312304445e-01 -7.717838304e-01 5.96 -1.955233993e-01 -6.024917424e-01 -7.471520867e-01 5.98 -1.825779606e-01 -5.739251765e-01 -7.203524575e-01 6.00 -1.707007196e-01 -5.462745485e-01 -6.917259304e-01