# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CoMn3 # 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 2.525632467e+02 nan nan 0.86 2.373115249e+02 nan nan 0.88 2.228662333e+02 nan nan 0.90 2.091877131e+02 nan nan 0.92 1.962386632e+02 2.469447049e+02 nan 0.94 1.839838828e+02 2.325532223e+02 2.700286676e+02 0.96 1.723900526e+02 2.189319413e+02 2.545665148e+02 0.98 1.614255497e+02 2.060404142e+02 2.399067231e+02 1.00 1.510602911e+02 1.938404103e+02 2.260105773e+02 1.02 1.412656032e+02 1.822957952e+02 2.128411084e+02 1.04 1.320141120e+02 1.713724123e+02 2.003630200e+02 1.06 1.232796508e+02 1.610379693e+02 1.885426189e+02 1.08 1.150371833e+02 1.512619296e+02 1.773477472e+02 1.10 1.072627374e+02 1.420154081e+02 1.667477180e+02 1.12 9.993335037e+01 1.332710728e+02 1.567132524e+02 1.14 9.302701992e+01 1.250030517e+02 1.472164196e+02 1.16 8.652266298e+01 1.171868451e+02 1.382305797e+02 1.18 8.040007846e+01 1.097992430e+02 1.297303273e+02 1.20 7.463991413e+01 1.028182484e+02 1.216914390e+02 1.22 6.922363626e+01 9.622300537e+01 1.140908216e+02 1.24 6.413350162e+01 8.999373144e+01 1.069064632e+02 1.26 5.935253105e+01 8.411165552e+01 1.001173859e+02 1.28 5.486448449e+01 7.855895951e+01 9.370360034e+01 1.30 5.065383676e+01 7.331872425e+01 8.764606218e+01 1.32 4.670575430e+01 6.837487912e+01 8.192663035e+01 1.34 4.300607234e+01 6.371215529e+01 7.652802698e+01 1.36 3.954127257e+01 5.931604209e+01 7.143379894e+01 1.38 3.629846122e+01 5.517274645e+01 6.662828093e+01 1.40 3.326534743e+01 5.126915504e+01 6.209656023e+01 1.42 3.043022198e+01 4.759279897e+01 5.782444273e+01 1.44 2.778193625e+01 4.413182075e+01 5.379842053e+01 1.46 2.530988159e+01 4.087494340e+01 5.000564081e+01 1.48 2.300396892e+01 3.781144146e+01 4.643387606e+01 1.50 2.085460874e+01 3.493111382e+01 4.307149551e+01 1.52 1.885269147e+01 3.222425812e+01 3.990743784e+01 1.54 1.698956816e+01 2.968164661e+01 3.693118501e+01 1.56 1.525703164e+01 2.729450347e+01 3.413273722e+01 1.58 1.364729811e+01 2.505448330e+01 3.150258895e+01 1.60 1.215298911e+01 2.295365076e+01 2.903170605e+01 1.62 1.076711405e+01 2.098446134e+01 2.671150378e+01 1.64 9.483053111e+00 1.913974306e+01 2.453382588e+01 1.66 8.294540733e+00 1.741267911e+01 2.249092444e+01 1.68 7.195649544e+00 1.579679134e+01 2.057544077e+01 1.70 6.180774820e+00 1.428592453e+01 1.878038706e+01 1.72 5.244619444e+00 1.287423142e+01 1.709912883e+01 1.74 4.382179384e+00 1.155615844e+01 1.552536818e+01 1.76 3.588729677e+00 1.032643207e+01 1.405312782e+01 1.78 2.859810933e+00 9.180045842e+00 1.267673573e+01 1.80 2.191216324e+00 8.112247945e+00 1.139081059e+01 1.82 1.578979100e+00 7.118529322e+00 1.019024781e+01 1.84 1.019360570e+00 6.194612350e+00 9.070206229e+00 1.86 5.088385908e-01 5.336439989e+00 8.026095379e+00 1.88 4.409650930e-02 4.540165419e+00 7.053563352e+00 1.90 -3.779874113e-01 3.802142119e+00 6.148485216e+00 1.92 -7.603501278e-01 3.118914391e+00 5.306951950e+00 1.94 -1.105753501e+00 2.487208283e+00 4.525259899e+00 1.96 -1.416793558e+00 1.903922920e+00 3.799900705e+00 1.98 -1.695909330e+00 1.366122203e+00 3.127551707e+00 2.00 -1.945391306e+00 8.710268787e-01 2.505066783e+00 2.02 -2.167389444e+00 4.160069498e-01 1.929467620e+00 2.04 -2.363920860e+00 -1.425576112e-03 1.397935385e+00 2.06 -2.536877166e+00 -3.836236216e-01 9.078027905e-01 2.08 -2.688031376e+00 -7.328116656e-01 4.565465297e-01 2.10 -2.819044546e+00 -1.051092077e+00 4.178006656e-02 2.12 -2.931472053e+00 -1.340451165e+00 -3.387532334e-01 2.14 -3.026769582e+00 -1.602764957e+00 -6.871866483e-01 2.16 -3.106298798e+00 -1.839804717e+00 -1.005536334e+00 2.18 -3.171332741e+00 -2.053242220e+00 -1.295707263e+00 2.20 -3.223060938e+00 -2.244654771e+00 -1.559498876e+00 2.22 -3.262594903e+00 -2.415530016e+00 -1.798610473e+00 2.24 -3.290977509e+00 -2.567270510e+00 -2.014646329e+00 2.26 -3.309165571e+00 -2.701198093e+00 -2.209120584e+00 2.28 -3.318059921e+00 -2.818558047e+00 -2.383461877e+00 2.30 -3.318504704e+00 -2.920523071e+00 -2.539017771e+00 2.32 -3.311281813e+00 -3.008197716e+00 -2.677058954e+00 2.34 -3.297118670e+00 -3.082625315e+00 -2.798783239e+00 2.36 -3.276692052e+00 -3.144774434e+00 -2.905319367e+00 2.38 -3.250698215e+00 -3.195563340e+00 -2.997730628e+00 2.40 -3.219917800e+00 -3.235858343e+00 -3.077018293e+00 2.42 -3.184330837e+00 -3.266470072e+00 -3.144124892e+00 2.44 -3.144679205e+00 -3.288159558e+00 -3.199937317e+00 2.46 -3.101484650e+00 -3.301640905e+00 -3.245289776e+00 2.48 -3.055215039e+00 -3.307583851e+00 -3.280966603e+00 2.50 -3.006237816e+00 -3.306616181e+00 -3.307704920e+00 2.52 -2.954844746e+00 -3.299326038e+00 -3.326197173e+00 2.54 -2.901434964e+00 -3.286264110e+00 -3.337093535e+00 2.56 -2.846320066e+00 -3.267945709e+00 -3.341007657e+00 2.58 -2.789794651e+00 -3.244852747e+00 -3.338550969e+00 2.60 -2.732117429e+00 -3.217435613e+00 -3.330242523e+00 2.62 -2.673506626e+00 -3.186114947e+00 -3.316484759e+00 2.64 -2.614199554e+00 -3.151283336e+00 -3.297824039e+00 2.66 -2.554397690e+00 -3.113306912e+00 -3.274701007e+00 2.68 -2.494284832e+00 -3.072526874e+00 -3.247527775e+00 2.70 -2.434028305e+00 -3.029261028e+00 -3.216689506e+00 2.72 -2.373780100e+00 -2.983847380e+00 -3.182545913e+00 2.74 -2.313677930e+00 -2.936795673e+00 -3.145432678e+00 2.76 -2.253846228e+00 -2.888084445e+00 -3.105662799e+00 2.78 -2.194397087e+00 -2.837613226e+00 -3.063527860e+00 2.80 -2.135431135e+00 -2.785937621e+00 -3.019299243e+00 2.82 -2.077038355e+00 -2.733260692e+00 -2.973229270e+00 2.84 -2.019298857e+00 -2.679770184e+00 -2.925552278e+00 2.86 -1.962283599e+00 -2.625639456e+00 -2.876485649e+00 2.88 -1.906055062e+00 -2.571028366e+00 -2.826230772e+00 2.90 -1.850667877e+00 -2.516084103e+00 -2.774973959e+00 2.92 -1.796169421e+00 -2.460941974e+00 -2.722887309e+00 2.94 -1.742600364e+00 -2.405726147e+00 -2.670129521e+00 2.96 -1.689995184e+00 -2.350550359e+00 -2.616846664e+00 2.98 -1.638382647e+00 -2.295518577e+00 -2.563172905e+00 3.00 -1.587786256e+00 -2.240725627e+00 -2.509231189e+00 3.02 -1.538224665e+00 -2.186257782e+00 -2.455133887e+00 3.04 -1.489712072e+00 -2.132193327e+00 -2.400983396e+00 3.06 -1.442258574e+00 -2.078603081e+00 -2.346872714e+00 3.08 -1.395870510e+00 -2.025550898e+00 -2.292885972e+00 3.10 -1.350550766e+00 -1.973094130e+00 -2.239098935e+00 3.12 -1.306299068e+00 -1.921284075e+00 -2.185580579e+00 3.14 -1.263112248e+00 -1.870166385e+00 -2.132516208e+00 3.16 -1.220984491e+00 -1.819781467e+00 -2.080528026e+00 3.18 -1.179907570e+00 -1.770164842e+00 -2.029522997e+00 3.20 -1.139871046e+00 -1.721347500e+00 -1.977622584e+00 3.22 -1.100862473e+00 -1.673356219e+00 -1.926193101e+00 3.24 -1.062867569e+00 -1.626213879e+00 -1.875290347e+00 3.26 -1.025870386e+00 -1.579939744e+00 -1.824937754e+00 3.28 -9.898534541e-01 -1.534549736e+00 -1.775153602e+00 3.30 -9.547979199e-01 -1.490056688e+00 -1.725951255e+00 3.32 -9.206836718e-01 -1.446470585e+00 -1.677339380e+00 3.34 -8.874894512e-01 -1.403798785e+00 -1.629322145e+00 3.36 -8.551929542e-01 -1.362046229e+00 -1.581899406e+00 3.38 -8.237709228e-01 -1.321215642e+00 -1.535066878e+00 3.40 -7.931992271e-01 -1.281307712e+00 -1.488816304e+00 3.42 -7.634529380e-01 -1.242321267e+00 -1.443135620e+00 3.44 -7.345063930e-01 -1.204253434e+00 -1.398009119e+00 3.46 -7.063332543e-01 -1.167099789e+00 -1.353417630e+00 3.48 -6.789065613e-01 -1.130854503e+00 -1.309338722e+00 3.50 -6.521987786e-01 -1.095510469e+00 -1.265746932e+00 3.52 -6.261818406e-01 -1.061059428e+00 -1.222614053e+00 3.54 -6.008271943e-01 -1.027492083e+00 -1.179909484e+00 3.56 -5.761058436e-01 -9.947982059e-01 -1.137600673e+00 3.58 -5.519883961e-01 -9.629667370e-01 -1.095653680e+00 3.60 -5.284440620e-01 -9.319858792e-01 -1.054033892e+00 3.62 -5.053739909e-01 -9.018431833e-01 -1.012706924e+00 3.64 -4.826253123e-01 -8.725256285e-01 -9.716397480e-01 3.66 -4.533127260e-01 -8.440196971e-01 -9.308020898e-01 3.68 -4.223433741e-01 -8.163114433e-01 -8.901681244e-01 3.70 -4.071168801e-01 -7.893865574e-01 -8.497185049e-01 3.72 -3.922682640e-01 -7.632304251e-01 -8.094427274e-01 3.74 -3.777707536e-01 -7.378281821e-01 -7.693418139e-01 3.76 -3.635969431e-01 -7.131647651e-01 -7.294312465e-01 3.78 -3.497187337e-01 -6.892249577e-01 -6.897440293e-01 3.80 -3.361072702e-01 -6.659934341e-01 -6.503336786e-01 3.82 -3.227328771e-01 -6.434459829e-01 -6.112768571e-01 3.84 -3.095650016e-01 -6.208216538e-01 -5.726752834e-01 3.86 -2.965721717e-01 -5.946942570e-01 -5.346564799e-01 3.88 -2.837219857e-01 -5.605103229e-01 -4.973728929e-01 3.90 -2.709811510e-01 -5.299860325e-01 -4.609989597e-01 3.92 -2.583156051e-01 -5.124556110e-01 -4.257258219e-01 3.94 -2.456916109e-01 -4.954453818e-01 -3.917536187e-01 3.96 -2.340025121e-01 -4.789432182e-01 -3.592816112e-01 3.98 -2.275820287e-01 -4.629370721e-01 -3.284967681e-01 4.00 -1.413221800e-01 -4.474149900e-01 -2.995617953e-01 4.02 -1.802083827e-02 -4.323651264e-01 -2.726038592e-01 4.04 -1.101957019e-02 -4.177757570e-01 -2.477053279e-01 4.06 -9.955786706e-03 -4.036352892e-01 -2.248977160e-01 4.08 -8.943701910e-03 -3.899322733e-01 -2.041596492e-01 4.10 -7.981415115e-03 -3.766554105e-01 -1.854191428e-01 4.12 -7.067076736e-03 -3.637935618e-01 -1.685598957e-01 4.14 -6.198887876e-03 -3.513357546e-01 -1.534307800e-01 4.16 -5.375099839e-03 -3.392711893e-01 -1.398573223e-01 4.18 -4.594013573e-03 -3.275892443e-01 -1.276538176e-01 4.20 -3.853979072e-03 -3.162794806e-01 -1.166347644e-01 4.22 -3.153394705e-03 -3.053316461e-01 -1.066245523e-01 4.24 -2.490706525e-03 -2.947356786e-01 -9.746468965e-02 4.26 -1.864407518e-03 -2.844817082e-01 -8.901826524e-02 4.28 -1.273036830e-03 -2.745600599e-01 -8.117172695e-02 4.30 -7.151789584e-04 -2.649612546e-01 -7.383436777e-02 4.32 -1.894629199e-04 -2.556760104e-01 -6.693611409e-02 4.34 3.054386046e-04 -2.466952431e-01 -6.042428759e-02 4.36 7.708101427e-04 -2.380100666e-01 -5.425997658e-02 4.38 1.207894318e-03 -2.296117924e-01 -4.841452965e-02 4.40 1.617892749e-03 -2.214919293e-01 -4.286651455e-02 4.42 1.995565791e-03 -2.132120894e-01 -3.760412602e-02 4.44 2.241891302e-03 -1.994184965e-01 -3.281600697e-02 4.46 2.043080644e-03 -1.661764141e-01 -2.879892669e-02 4.48 1.049089712e-03 -9.322652722e-02 -2.113503711e-02 4.50 -2.065980313e-23 -1.256080060e-22 -1.112848638e-22 4.52 0.000000000e+00 0.000000000e+00 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