# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CrTi3 # 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 2024-03-01 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 5.172499058e+02 nan nan 0.92 4.795759501e+02 nan nan 0.94 4.457715574e+02 nan nan 0.96 4.158612539e+02 nan nan 0.98 3.892281485e+02 nan nan 1.00 3.647727213e+02 nan nan 1.02 3.419775122e+02 4.573349769e+02 5.077339278e+02 1.04 3.206542867e+02 4.281419805e+02 4.747123564e+02 1.06 3.004046885e+02 4.010895272e+02 4.442807594e+02 1.08 2.805564635e+02 3.759038368e+02 4.161204034e+02 1.10 2.607417637e+02 3.524338608e+02 3.897807741e+02 1.12 2.412945579e+02 3.307066867e+02 3.649533784e+02 1.14 2.227078589e+02 3.105297337e+02 3.413590546e+02 1.16 2.052219396e+02 2.914893312e+02 3.189260686e+02 1.18 1.890648752e+02 2.732583984e+02 2.977134746e+02 1.20 1.744651596e+02 2.557131903e+02 2.777314637e+02 1.22 1.614016231e+02 2.388552385e+02 2.590179770e+02 1.24 1.496203730e+02 2.229065318e+02 2.416283713e+02 1.26 1.388131149e+02 2.081462041e+02 2.255952360e+02 1.28 1.287228167e+02 1.946659444e+02 2.109462220e+02 1.30 1.192517071e+02 1.822800303e+02 1.976806803e+02 1.32 1.104073663e+02 1.707176652e+02 1.857043204e+02 1.34 1.021914292e+02 1.598418741e+02 1.748650119e+02 1.36 9.461437307e+01 1.496126845e+02 1.650302725e+02 1.38 8.772148615e+01 1.399508872e+02 1.560824677e+02 1.40 8.154886862e+01 1.307864413e+02 1.478756612e+02 1.42 7.599621678e+01 1.220998236e+02 1.402718819e+02 1.44 7.095724419e+01 1.138750251e+02 1.331167949e+02 1.46 6.641977502e+01 1.061067087e+02 1.262329446e+02 1.48 6.244989867e+01 9.882632233e+01 1.195507582e+02 1.50 5.908372365e+01 9.207574101e+01 1.130727632e+02 1.52 5.626371653e+01 8.585570393e+01 1.068198267e+02 1.54 5.385674028e+01 8.009124746e+01 1.008222264e+02 1.56 5.175608990e+01 7.471637943e+01 9.511681987e+01 1.58 4.988709546e+01 6.972157433e+01 8.972553355e+01 1.60 4.815588647e+01 6.512519430e+01 8.462978228e+01 1.62 4.643511282e+01 6.094160004e+01 7.979756854e+01 1.64 4.460075303e+01 5.717071754e+01 7.517444651e+01 1.66 4.259884155e+01 5.381514387e+01 7.070449316e+01 1.68 4.042072037e+01 5.086762879e+01 6.637818938e+01 1.70 3.808870531e+01 4.829537187e+01 6.223268934e+01 1.72 3.564240181e+01 4.604162039e+01 5.831656032e+01 1.74 3.313003520e+01 4.402534205e+01 5.465550666e+01 1.76 3.060558533e+01 4.216456421e+01 5.123425064e+01 1.78 2.811237005e+01 4.039952811e+01 4.801239547e+01 1.80 2.566679931e+01 3.870106673e+01 4.495388693e+01 1.82 2.326187669e+01 3.705296103e+01 4.204213755e+01 1.84 2.087884288e+01 3.543438223e+01 3.927489997e+01 1.86 1.851452214e+01 3.382257189e+01 3.664451948e+01 1.88 1.618944283e+01 3.221274901e+01 3.413572738e+01 1.90 1.393550219e+01 3.062291442e+01 3.174000266e+01 1.92 1.178706155e+01 2.907970080e+01 2.946196557e+01 1.94 9.774320821e+00 2.759576928e+01 2.730921195e+01 1.96 7.913044338e+00 2.615598721e+01 2.527793567e+01 1.98 6.281871060e+00 2.472458612e+01 2.335620292e+01 2.00 4.832424025e+00 2.325908319e+01 2.153685836e+01 2.02 3.529777355e+00 2.173167238e+01 1.981580933e+01 2.04 2.356105191e+00 2.013750084e+01 1.819221091e+01 2.06 1.305567754e+00 1.848950823e+01 1.666528913e+01 2.08 3.779185958e-01 1.680525012e+01 1.523331406e+01 2.10 -4.274876984e-01 1.510329036e+01 1.388729897e+01 2.12 -1.114046211e+00 1.329105266e+01 1.261160232e+01 2.14 -1.689118529e+00 1.126377897e+01 1.138974716e+01 2.16 -2.162849415e+00 9.188169566e+00 1.021097577e+01 2.18 -2.545529586e+00 7.221064749e+00 9.074583712e+00 2.20 -2.849911501e+00 5.457304206e+00 7.985442851e+00 2.22 -3.095291936e+00 3.915613587e+00 6.950123677e+00 2.24 -3.296973657e+00 2.581888466e+00 5.994080765e+00 2.26 -3.465901994e+00 1.437285688e+00 5.038596597e+00 2.28 -3.616103374e+00 4.627032634e-01 4.090108974e+00 2.30 -3.760336690e+00 -3.578701868e-01 3.159954724e+00 2.32 -3.902868183e+00 -1.038913626e+00 2.262319627e+00 2.34 -4.038758008e+00 -1.595799761e+00 1.413196337e+00 2.36 -4.163269342e+00 -2.044385945e+00 6.301164639e-01 2.38 -4.273264265e+00 -2.400658280e+00 -7.085907401e-02 2.40 -4.366874901e+00 -2.683168487e+00 -6.783190253e-01 2.42 -4.442991806e+00 -2.911361956e+00 -1.187105820e+00 2.44 -4.501233157e+00 -3.099693437e+00 -1.598882200e+00 2.46 -4.541879320e+00 -3.258519704e+00 -1.926439702e+00 2.48 -4.565401040e+00 -3.396361003e+00 -2.189801072e+00 2.50 -4.572325763e+00 -3.519208164e+00 -2.408951923e+00 2.52 -4.563434519e+00 -3.629430769e+00 -2.598243772e+00 2.54 -4.540188824e+00 -3.728737327e+00 -2.766977196e+00 2.56 -4.504290311e+00 -3.818981397e+00 -2.922884836e+00 2.58 -4.457346654e+00 -3.901517477e+00 -3.072655979e+00 2.60 -4.400858734e+00 -3.976877999e+00 -3.222075177e+00 2.62 -4.336307747e+00 -4.045733506e+00 -3.373908796e+00 2.64 -4.264942912e+00 -4.108689307e+00 -3.525269992e+00 2.66 -4.187805882e+00 -4.166270290e+00 -3.672392464e+00 2.68 -4.105913575e+00 -4.218837305e+00 -3.811823326e+00 2.70 -4.020332044e+00 -4.266461811e+00 -3.940532658e+00 2.72 -3.932259659e+00 -4.309006259e+00 -4.056159348e+00 2.74 -3.843041798e+00 -4.345766064e+00 -4.157598440e+00 2.76 -3.754041433e+00 -4.375286178e+00 -4.244407793e+00 2.78 -3.666558496e+00 -4.396491133e+00 -4.316336055e+00 2.80 -3.581713868e+00 -4.408533139e+00 -4.373478587e+00 2.82 -3.500070747e+00 -4.410719333e+00 -4.416315299e+00 2.84 -3.422228092e+00 -4.403083632e+00 -4.445951420e+00 2.86 -3.348781411e+00 -4.385983283e+00 -4.463624791e+00 2.88 -3.280252330e+00 -4.359744821e+00 -4.470529573e+00 2.90 -3.216753729e+00 -4.324945861e+00 -4.467727399e+00 2.92 -3.157402251e+00 -4.282400413e+00 -4.456151346e+00 2.94 -3.101413553e+00 -4.232902285e+00 -4.436825417e+00 2.96 -3.048383755e+00 -4.177174131e+00 -4.410810167e+00 2.98 -2.998201871e+00 -4.115921285e+00 -4.379187554e+00 3.00 -2.950918540e+00 -4.049861563e+00 -4.343086324e+00 3.02 -2.906612877e+00 -3.979741305e+00 -4.303524711e+00 3.04 -2.865160934e+00 -3.906343482e+00 -4.260931492e+00 3.06 -2.825872853e+00 -3.830599641e+00 -4.215620018e+00 3.08 -2.787906771e+00 -3.753515410e+00 -4.167935106e+00 3.10 -2.750475251e+00 -3.676078292e+00 -4.118201661e+00 3.12 -2.712888468e+00 -3.599318160e+00 -4.066767160e+00 3.14 -2.674679911e+00 -3.524301260e+00 -4.013963143e+00 3.16 -2.635481913e+00 -3.452117592e+00 -3.960058896e+00 3.18 -2.594938058e+00 -3.383860439e+00 -3.905233855e+00 3.20 -2.552654678e+00 -3.320274868e+00 -3.849624949e+00 3.22 -2.508238451e+00 -3.261229193e+00 -3.793396025e+00 3.24 -2.461252288e+00 -3.206054655e+00 -3.736596706e+00 3.26 -2.411296352e+00 -3.153949335e+00 -3.679114419e+00 3.28 -2.358057011e+00 -3.104112831e+00 -3.620673809e+00 3.30 -2.301500634e+00 -3.055793131e+00 -3.561028151e+00 3.32 -2.241758738e+00 -3.008332791e+00 -3.499971155e+00 3.34 -2.178981191e+00 -2.961199479e+00 -3.437418601e+00 3.36 -2.113347808e+00 -2.913982268e+00 -3.373391505e+00 3.38 -2.045106210e+00 -2.866367596e+00 -3.308014528e+00 3.40 -1.974714931e+00 -2.818116691e+00 -3.241466726e+00 3.42 -1.902783593e+00 -2.769028184e+00 -3.173934548e+00 3.44 -1.829940557e+00 -2.718801560e+00 -3.105612574e+00 3.46 -1.756830709e+00 -2.667101442e+00 -3.036701476e+00 3.48 -1.684132614e+00 -2.613628779e+00 -2.967406447e+00 3.50 -1.612490711e+00 -2.558188785e+00 -2.897935136e+00 3.52 -1.542368786e+00 -2.500627226e+00 -2.828495385e+00 3.54 -1.474132752e+00 -2.440856661e+00 -2.759241995e+00 3.56 -1.408088429e+00 -2.378874411e+00 -2.690249086e+00 3.58 -1.344486207e+00 -2.314793636e+00 -2.621593991e+00 3.60 -1.283534786e+00 -2.248819516e+00 -2.553365350e+00 3.62 -1.225417931e+00 -2.181196953e+00 -2.485663065e+00 3.64 -1.170270221e+00 -2.112228506e+00 -2.418596635e+00 3.66 -1.118175911e+00 -2.042407176e+00 -2.352277881e+00 3.68 -1.069171292e+00 -1.972309492e+00 -2.286818410e+00 3.70 -1.023247827e+00 -1.902516439e+00 -2.222237869e+00 3.72 -9.803333689e-01 -1.833483925e+00 -2.158383117e+00 3.74 -9.402549365e-01 -1.765397687e+00 -2.094848804e+00 3.76 -9.028039177e-01 -1.698382478e+00 -2.031249696e+00 3.78 -8.677809058e-01 -1.632539509e+00 -1.967317573e+00 3.80 -8.349708466e-01 -1.567947315e+00 -1.902993166e+00 3.82 -8.041348352e-01 -1.504662500e+00 -1.838316491e+00 3.84 -7.750147148e-01 -1.442721070e+00 -1.773378891e+00 3.86 -7.474131065e-01 -1.382141077e+00 -1.708294977e+00 3.88 -7.211477939e-01 -1.322939058e+00 -1.643179743e+00 3.90 -6.959670897e-01 -1.265126621e+00 -1.578119437e+00 3.92 -6.713380159e-01 -1.208703715e+00 -1.513151563e+00 3.94 -6.469526884e-01 -1.153657304e+00 -1.448269696e+00 3.96 -6.227649106e-01 -1.099959229e+00 -1.383426403e+00 3.98 -5.988317598e-01 -1.047569162e+00 -1.318550013e+00 4.00 -5.752101820e-01 -9.964353470e-01 -1.253566667e+00 4.02 -5.519054764e-01 -9.465271981e-01 -1.188467109e+00 4.04 -5.288602217e-01 -8.978914056e-01 -1.123403645e+00 4.06 -5.059241730e-01 -8.505800650e-01 -1.058587114e+00 4.08 -4.828505956e-01 -8.046680274e-01 -9.942652356e-01 4.10 -4.593545890e-01 -7.602609630e-01 -9.307181659e-01 4.12 -4.353069816e-01 -7.174574476e-01 -8.682498792e-01 4.14 -4.106471055e-01 -6.763405923e-01 -8.071635659e-01 4.16 -3.853387263e-01 -6.369744149e-01 -7.477528568e-01 4.18 -3.593933050e-01 -5.994128438e-01 -6.903094704e-01 4.20 -3.328902094e-01 -5.637038924e-01 -6.351266742e-01 4.22 -3.060020945e-01 -5.299052608e-01 -5.825209676e-01 4.24 -2.789954226e-01 -4.980715766e-01 -5.328120263e-01 4.26 -2.522096860e-01 -4.684711072e-01 -4.863113170e-01 4.28 -2.259043176e-01 -4.423021991e-01 -4.432783803e-01 4.30 -2.002298256e-01 -4.200891648e-01 -4.037792627e-01 4.32 -1.754136101e-01 -4.015348723e-01 -3.683942289e-01 4.34 -1.522191358e-01 -3.858816671e-01 -3.406954466e-01 4.36 -1.315799098e-01 -3.722264944e-01 -3.229761421e-01 4.38 -1.141357373e-01 -3.597069466e-01 -3.150567651e-01 4.40 -1.001250467e-01 -3.475512746e-01 -3.154831528e-01 4.42 -8.936373288e-02 -3.351497160e-01 -3.221801696e-01 4.44 -8.132593173e-02 -3.221324105e-01 -3.328407263e-01 4.46 -7.530593922e-02 -3.084395353e-01 -3.452118000e-01 4.48 -7.060613904e-02 -2.942064561e-01 -3.572929959e-01 4.50 -6.670143970e-02 -2.797233340e-01 -3.674622090e-01 4.52 -6.331098976e-02 -2.653828588e-01 -3.745415321e-01 4.54 -6.035538971e-02 -2.515878875e-01 -3.778217253e-01 4.56 -5.788129908e-02 -2.387345231e-01 -3.770600797e-01 4.58 -5.597740142e-02 -2.271844923e-01 -3.724119966e-01 4.60 -5.471165707e-02 -2.172160996e-01 -3.643499473e-01 4.62 -5.410158590e-02 -2.089834576e-01 -3.535789380e-01 4.64 -5.411276363e-02 -2.024940194e-01 -3.409496537e-01 4.66 -5.467288335e-02 -1.976109942e-01 -3.273736887e-01 4.68 -5.568531802e-02 -1.940817727e-01 -3.137470278e-01 4.70 -5.705587337e-02 -1.916012604e-01 -3.009047296e-01 4.72 -5.871546949e-02 -1.898994617e-01 -2.896129414e-01 4.74 -6.060987977e-02 -1.887554920e-01 -2.804771372e-01 4.76 -6.269189926e-02 -1.880145692e-01 -2.739043606e-01 4.78 -6.489779571e-02 -1.875746013e-01 -2.700539844e-01 4.80 -6.715375593e-02 -1.874467852e-01 -2.687950171e-01 4.82 -6.938500879e-02 -1.877131761e-01 -2.697986823e-01 4.84 -7.151985453e-02 -1.883975698e-01 -2.725849560e-01 4.86 -7.349277654e-02 -1.894503540e-01 -2.765684049e-01 4.88 -7.524927177e-02 -1.907531040e-01 -2.811080329e-01 4.90 -7.675914049e-02 -1.921356077e-01 -2.855577041e-01 4.92 -7.798611036e-02 -1.933989933e-01 -2.893145659e-01 4.94 -7.888681348e-02 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