# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Ca # implementation = 2015--Kim-K-H--Mg-Ca--LAMMPS--ipr1 # composition = CaMg3 # 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 1.136007988e+02 nan nan 1.18 1.078657245e+02 nan nan 1.20 1.023925828e+02 nan nan 1.22 9.717021534e+01 nan nan 1.24 9.218791054e+01 nan nan 1.26 8.743538711e+01 1.099553772e+02 nan 1.28 8.290277786e+01 1.048452430e+02 nan 1.30 7.858061410e+01 9.994903335e+01 1.094530721e+02 1.32 7.445981062e+01 9.525845174e+01 1.045916686e+02 1.34 7.053165115e+01 9.076550013e+01 9.992379161e+01 1.36 6.678777434e+01 8.646246931e+01 9.544234178e+01 1.38 6.322016024e+01 8.234192948e+01 9.114046009e+01 1.40 5.982111718e+01 7.839672101e+01 8.701152029e+01 1.42 5.658326921e+01 7.461994548e+01 8.304912183e+01 1.44 5.349954391e+01 7.100495701e+01 7.924708303e+01 1.46 5.056316063e+01 6.754535379e+01 7.559943415e+01 1.48 4.776761925e+01 6.423496987e+01 7.210041100e+01 1.50 4.510668919e+01 6.106786721e+01 6.874444835e+01 1.52 4.257439893e+01 5.803832789e+01 6.552617385e+01 1.54 4.016502586e+01 5.514084668e+01 6.244040185e+01 1.56 3.787308651e+01 5.237012366e+01 5.948212751e+01 1.58 3.569332714e+01 4.972105725e+01 5.664652109e+01 1.60 3.362071467e+01 4.718873729e+01 5.392892232e+01 1.62 3.165042793e+01 4.476843842e+01 5.132483496e+01 1.64 2.977784927e+01 4.245561366e+01 4.882992154e+01 1.66 2.799855642e+01 4.024588811e+01 4.643999816e+01 1.68 2.630831471e+01 3.813505302e+01 4.415102960e+01 1.70 2.470306959e+01 3.611905981e+01 4.195912437e+01 1.72 2.317893934e+01 3.419401449e+01 3.986053004e+01 1.74 2.173220817e+01 3.235617214e+01 3.785162869e+01 1.76 2.035931946e+01 3.060193158e+01 3.592893239e+01 1.78 1.905686941e+01 2.892783030e+01 3.408907902e+01 1.80 1.782160076e+01 2.733053939e+01 3.232882792e+01 1.82 1.665039686e+01 2.580685883e+01 3.064505597e+01 1.84 1.554027596e+01 2.435371274e+01 2.903475360e+01 1.86 1.448838566e+01 2.296814496e+01 2.749502094e+01 1.88 1.349199765e+01 2.164731466e+01 2.602306417e+01 1.90 1.254850257e+01 2.038849214e+01 2.461619191e+01 1.92 1.165540515e+01 1.918905476e+01 2.327181171e+01 1.94 1.081031948e+01 1.804648305e+01 2.198742674e+01 1.96 1.001096451e+01 1.695835684e+01 2.076063242e+01 1.98 9.255159660e+00 1.592235168e+01 1.958911338e+01 2.00 8.540820685e+00 1.493623524e+01 1.847064027e+01 2.02 7.865955640e+00 1.399786391e+01 1.740306689e+01 2.04 7.228661032e+00 1.310517950e+01 1.638432722e+01 2.06 6.627118112e+00 1.225620602e+01 1.541243269e+01 2.08 6.059589327e+00 1.144904668e+01 1.448546949e+01 2.10 5.524414893e+00 1.068188083e+01 1.360159588e+01 2.12 5.020009528e+00 9.952961132e+00 1.275903976e+01 2.14 4.544859298e+00 9.260610807e+00 1.195609617e+01 2.16 4.097518597e+00 8.603220938e+00 1.119112490e+01 2.18 3.676607242e+00 7.979247917e+00 1.046254826e+01 2.20 3.280807694e+00 7.387210941e+00 9.768848820e+00 2.22 2.908862383e+00 6.825689635e+00 9.108567270e+00 2.24 2.559571143e+00 6.293321729e+00 8.480300361e+00 2.26 2.231788758e+00 5.788800830e+00 7.882698887e+00 2.28 1.924422594e+00 5.310874290e+00 7.314465763e+00 2.30 1.636430339e+00 4.858341110e+00 6.774354123e+00 2.32 1.366817832e+00 4.430049970e+00 6.261165542e+00 2.34 1.114636977e+00 4.024897288e+00 5.773748259e+00 2.36 8.789837487e-01 3.641825370e+00 5.310995492e+00 2.38 6.589962768e-01 3.279820637e+00 4.871843816e+00 2.40 4.538530056e-01 2.937911880e+00 4.455271554e+00 2.42 2.627709376e-01 2.615168628e+00 4.060297286e+00 2.44 8.500394316e-02 2.310699533e+00 3.685978346e+00 2.46 -8.015885678e-02 2.023650837e+00 3.331409409e+00 2.48 -2.333946401e-01 1.753204901e+00 2.995721123e+00 2.50 -3.753483723e-01 1.498578760e+00 2.678078761e+00 2.52 -5.066342282e-01 1.259022768e+00 2.377680962e+00 2.54 -6.278369579e-01 1.033819264e+00 2.093758475e+00 2.56 -7.395131937e-01 8.222813042e-01 1.825572968e+00 2.58 -8.421927014e-01 6.237514393e-01 1.572415884e+00 2.60 -9.363795820e-01 4.376005270e-01 1.333607311e+00 2.62 -1.022553419e+00 2.632266088e-01 1.108494924e+00 2.64 -1.101170380e+00 1.000538088e-01 8.964529340e-01 2.66 -1.172664270e+00 -5.246871319e-02 6.968810946e-01 2.68 -1.237447540e+00 -1.948677691e-01 5.092037402e-01 2.70 -1.295912253e+00 -3.276471232e-01 3.328688421e-01 2.72 -1.348431011e+00 -4.512884172e-01 1.673471264e-01 2.74 -1.395357836e+00 -5.662520778e-01 1.213119439e-02 2.76 -1.437029024e+00 -6.729781784e-01 -1.332653071e-01 2.78 -1.473763946e+00 -7.718872687e-01 -2.693084885e-01 2.80 -1.505865836e+00 -8.633811815e-01 -3.964450039e-01 2.82 -1.533622524e+00 -9.478437923e-01 -5.151027875e-01 2.84 -1.557307150e+00 -1.025641767e+00 -6.256917864e-01 2.86 -1.577178846e+00 -1.097125268e+00 -7.286046512e-01 2.88 -1.593483381e+00 -1.162628637e+00 -8.242174051e-01 2.90 -1.606453789e+00 -1.222471057e+00 -9.128900980e-01 2.92 -1.616310959e+00 -1.276957172e+00 -9.949674189e-01 2.94 -1.623264203e+00 -1.326377706e+00 -1.070779306e+00 2.96 -1.627511806e+00 -1.371010038e+00 -1.140641519e+00 2.98 -1.629241539e+00 -1.411118762e+00 -1.204856196e+00 3.00 -1.628631161e+00 -1.446956228e+00 -1.263712397e+00 3.02 -1.625848891e+00 -1.478763052e+00 -1.317486611e+00 3.04 -1.621053864e+00 -1.506768619e+00 -1.366443263e+00 3.06 -1.614396563e+00 -1.531191558e+00 -1.410835187e+00 3.08 -1.606019237e+00 -1.552240192e+00 -1.450904090e+00 3.10 -1.596056293e+00 -1.570112989e+00 -1.486880998e+00 3.12 -1.584634678e+00 -1.584998971e+00 -1.518986681e+00 3.14 -1.571874239e+00 -1.597078131e+00 -1.547432069e+00 3.16 -1.557888067e+00 -1.606521812e+00 -1.572418644e+00 3.18 -1.542782830e+00 -1.613493083e+00 -1.594138824e+00 3.20 -1.526659087e+00 -1.618147102e+00 -1.612776333e+00 3.22 -1.509611585e+00 -1.620631449e+00 -1.628506548e+00 3.24 -1.491729552e+00 -1.621086465e+00 -1.641496845e+00 3.26 -1.473096966e+00 -1.619645564e+00 -1.651906925e+00 3.28 -1.453792820e+00 -1.616435537e+00 -1.659889125e+00 3.30 -1.433891368e+00 -1.611576843e+00 -1.665588727e+00 3.32 -1.413462368e+00 -1.605183888e+00 -1.669144244e+00 3.34 -1.392571305e+00 -1.597365294e+00 -1.670687704e+00 3.36 -1.371279609e+00 -1.588224153e+00 -1.670344916e+00 3.38 -1.349644861e+00 -1.577858274e+00 -1.668235732e+00 3.40 -1.327720994e+00 -1.566360423e+00 -1.664474294e+00 3.42 -1.305558475e+00 -1.553818544e+00 -1.659169274e+00 3.44 -1.283204488e+00 -1.540315978e+00 -1.652424105e+00 3.46 -1.260703106e+00 -1.525931670e+00 -1.644337202e+00 3.48 -1.238095449e+00 -1.510740372e+00 -1.635002174e+00 3.50 -1.215419844e+00 -1.494812828e+00 -1.624508028e+00 3.52 -1.192711970e+00 -1.478215961e+00 -1.612939365e+00 3.54 -1.170005000e+00 -1.461013047e+00 -1.600376573e+00 3.56 -1.147329737e+00 -1.443263885e+00 -1.586896002e+00 3.58 -1.124714736e+00 -1.425024954e+00 -1.572570140e+00 3.60 -1.102186432e+00 -1.406349570e+00 -1.557467784e+00 3.62 -1.079769253e+00 -1.387288031e+00 -1.541654195e+00 3.64 -1.057485731e+00 -1.367887763e+00 -1.525191257e+00 3.66 -1.035356605e+00 -1.348193448e+00 -1.508137622e+00 3.68 -1.013400925e+00 -1.328247161e+00 -1.490548851e+00 3.70 -9.916361407e-01 -1.308088489e+00 -1.472477556e+00 3.72 -9.700781992e-01 -1.287754650e+00 -1.453973525e+00 3.74 -9.487416259e-01 -1.267280611e+00 -1.435083850e+00 3.76 -9.276396077e-01 -1.246699188e+00 -1.415853050e+00 3.78 -9.067840709e-01 -1.226041161e+00 -1.396323182e+00 3.80 -8.861857548e-01 -1.205335362e+00 -1.376533955e+00 3.82 -8.658542820e-01 -1.184608778e+00 -1.356522837e+00 3.84 -8.457982251e-01 -1.163886641e+00 -1.336325157e+00 3.86 -8.260251696e-01 -1.143192510e+00 -1.315974198e+00 3.88 -8.065417746e-01 -1.122548359e+00 -1.295501300e+00 3.90 -7.873538296e-01 -1.101974656e+00 -1.274935942e+00 3.92 -7.684663086e-01 -1.081490436e+00 -1.254305833e+00 3.94 -7.498834219e-01 -1.061113375e+00 -1.233636993e+00 3.96 -7.316086643e-01 -1.040859861e+00 -1.212953834e+00 3.98 -7.136448618e-01 -1.020745059e+00 -1.192279231e+00 4.00 -6.959919027e-01 -1.000782973e+00 -1.171634603e+00 4.02 -6.786068075e-01 -9.809865082e-01 -1.151039976e+00 4.04 -6.614648621e-01 -9.613675273e-01 -1.130514052e+00 4.06 -6.447636032e-01 -9.419369067e-01 -1.110074275e+00 4.08 -6.283804139e-01 -9.227045885e-01 -1.089736889e+00 4.10 -6.123133095e-01 -9.036796309e-01 -1.069516999e+00 4.12 -5.965615415e-01 -8.848702553e-01 -1.049428627e+00 4.14 -5.811239846e-01 -8.662838931e-01 -1.029484765e+00 4.16 -5.659991654e-01 -8.479272282e-01 -1.009697425e+00 4.18 -5.511852887e-01 -8.298062392e-01 -9.900776945e-01 4.20 -5.366802630e-01 -8.119262386e-01 -9.706357749e-01 4.22 -5.224817242e-01 -7.942919109e-01 -9.513810330e-01 4.24 -5.085870583e-01 -7.769071828e-01 -9.323220420e-01 4.26 -4.949934222e-01 -7.597712582e-01 -9.134666226e-01 4.28 -4.816977643e-01 -7.428800647e-01 -8.948218826e-01 4.30 -4.686968428e-01 -7.262611824e-01 -8.763942549e-01 4.32 -4.559872439e-01 -7.099064333e-01 -8.581895331e-01 4.34 -4.435653983e-01 -6.938141606e-01 -8.402129063e-01 4.36 -4.314275969e-01 -6.779855683e-01 -8.224689918e-01 4.38 -4.195700059e-01 -6.624214766e-01 -8.049618664e-01 4.40 -4.079886805e-01 -6.471223460e-01 -7.876950966e-01 4.42 -3.966795781e-01 -6.320883004e-01 -7.706717673e-01 4.44 -3.856385704e-01 -6.173191491e-01 -7.538945087e-01 4.46 -3.748614554e-01 -6.028144075e-01 -7.373655229e-01 4.48 -3.643439677e-01 -5.885733174e-01 -7.210866087e-01 4.50 -3.540817889e-01 -5.745948655e-01 -7.050591851e-01 4.52 -3.440705572e-01 -5.608778014e-01 -6.892843139e-01 4.54 -3.343058760e-01 -5.474206546e-01 -6.737627218e-01 4.56 -3.247833225e-01 -5.342217507e-01 -6.584948203e-01 4.58 -3.154984555e-01 -5.212792267e-01 -6.434807259e-01 4.60 -3.064468223e-01 -5.085910455e-01 -6.287202782e-01 4.62 -2.976239658e-01 -4.961550094e-01 -6.142130583e-01 4.64 -2.890254305e-01 -4.839687737e-01 -5.999584052e-01 4.66 -2.806467689e-01 -4.720298584e-01 -5.859554320e-01 4.68 -2.724835461e-01 -4.603356605e-01 -5.722030414e-01 4.70 -2.645313456e-01 -4.488834644e-01 -5.586999403e-01 4.72 -2.567857735e-01 -4.376704529e-01 -5.454446533e-01 4.74 -2.492424630e-01 -4.266937167e-01 -5.324355362e-01 4.76 -2.418970781e-01 -4.159502641e-01 -5.196707884e-01 4.78 -2.347453178e-01 -4.054370293e-01 -5.071484647e-01 4.80 -2.277829187e-01 -3.951508811e-01 -4.948664868e-01 4.82 -2.210056587e-01 -3.850886307e-01 -4.828226535e-01 4.84 -2.144093593e-01 -3.752470387e-01 -4.710146516e-01 4.86 -2.079898885e-01 -3.656228226e-01 -4.594400648e-01 4.88 -2.017431628e-01 -3.562126629e-01 -4.480963833e-01 4.90 -1.956651493e-01 -3.470132093e-01 -4.369749914e-01 4.92 -1.897518677e-01 -3.380210867e-01 -4.260085587e-01 4.94 -1.839993917e-01 -3.292329005e-01 -4.151140391e-01 4.96 -1.784038507e-01 -3.206452413e-01 -4.045911004e-01 4.98 -1.729614307e-01 -3.122546903e-01 -3.943632377e-01 5.00 -1.676683757e-01 -3.040578231e-01 -3.843494411e-01 5.02 -1.625209884e-01 -2.960512143e-01 -3.745467743e-01 5.04 -1.575156310e-01 -2.882314411e-01 -3.649522640e-01 5.06 -1.526487261e-01 -2.805950870e-01 -3.555629063e-01 5.08 -1.479167567e-01 -2.731387451e-01 -3.463756712e-01 5.10 -1.433162666e-01 -2.658590210e-01 -3.373875080e-01 5.12 -1.388438612e-01 -2.587525362e-01 -3.285953500e-01 5.14 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-2.003579808e-01 5.50 -7.413030721e-02 -1.523341940e-01 -1.947116617e-01 5.52 -7.159863626e-02 -1.480240114e-01 -1.892017293e-01 5.54 -6.913727348e-02 -1.438228030e-01 -1.838254630e-01 5.56 -6.674404650e-02 -1.397279043e-01 -1.785801772e-01 5.58 -6.441682764e-02 -1.357366894e-01 -1.734632227e-01 5.60 -6.215353279e-02 -1.318465710e-01 -1.684719867e-01 5.62 -5.995212026e-02 -1.280550000e-01 -1.636038937e-01 5.64 -5.781471816e-02 -1.243594662e-01 -1.588564060e-01 5.66 -5.703853704e-02 -1.207574973e-01 -1.542270243e-01 5.68 -6.304980372e-02 -1.172466595e-01 -1.497132876e-01 5.70 -3.447765510e-02 -1.138245572e-01 -1.453127739e-01 5.72 2.340920640e-02 -1.104888326e-01 -1.410231002e-01 5.74 2.451654015e-02 -1.072371661e-01 -1.368419228e-01 5.76 2.556120476e-02 -1.040672759e-01 -1.327669374e-01 5.78 2.654528735e-02 -1.009769177e-01 -1.287958790e-01 5.80 2.747083212e-02 -9.796388499e-02 -1.249265219e-01 5.82 2.833984075e-02 -9.502600871e-02 -1.211566797e-01 5.84 2.915427257e-02 -9.216115707e-02 -1.174842053e-01 5.86 2.991604491e-02 -8.936723550e-02 -1.139069905e-01 5.88 3.062703325e-02 -8.664218647e-02 -1.104229656e-01 5.90 3.128907151e-02 -8.398398939e-02 -1.070300997e-01 5.92 3.190395217e-02 -8.139066041e-02 -1.037263999e-01 5.94 3.247342649e-02 -7.886025226e-02 -1.005099112e-01 5.96 3.299920461e-02 -7.639085412e-02 -9.737871593e-02 5.98 3.348295571e-02 -7.398084076e-02 -9.433093332e-02 6.00 3.392630810e-02 -7.185296032e-02 -9.136471919e-02