# 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 = CoTi3 # 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 4.765473391e+02 nan nan 0.92 4.409125803e+02 nan nan 0.94 4.094456543e+02 nan nan 0.96 3.822542170e+02 nan nan 0.98 3.585178812e+02 nan nan 1.00 3.369391482e+02 nan nan 1.02 3.169114714e+02 4.218719284e+02 4.722614382e+02 1.04 2.982381734e+02 3.954885230e+02 4.423389903e+02 1.06 2.804999834e+02 3.711294175e+02 4.147163585e+02 1.08 2.628800824e+02 3.484859621e+02 3.889064040e+02 1.10 2.448767351e+02 3.272806413e+02 3.644761610e+02 1.12 2.268795456e+02 3.074746285e+02 3.411804782e+02 1.14 2.095166921e+02 2.889057943e+02 3.188542351e+02 1.16 1.930485201e+02 2.711677029e+02 2.975558454e+02 1.18 1.776871670e+02 2.540022180e+02 2.773667189e+02 1.20 1.637289591e+02 2.374305615e+02 2.583376625e+02 1.22 1.511961970e+02 2.214755983e+02 2.405324094e+02 1.24 1.398560555e+02 2.063671390e+02 2.239443556e+02 1.26 1.294215245e+02 1.925126049e+02 2.085244509e+02 1.28 1.196695245e+02 1.801457438e+02 1.943150467e+02 1.30 1.105185278e+02 1.690273362e+02 1.814308123e+02 1.32 1.019735933e+02 1.587148063e+02 1.698465423e+02 1.34 9.406234731e+01 1.489751598e+02 1.594258561e+02 1.36 8.686130557e+01 1.398196138e+02 1.501000718e+02 1.38 8.045670597e+01 1.312334887e+02 1.418276621e+02 1.40 7.487374103e+01 1.231221901e+02 1.344803386e+02 1.42 6.997785301e+01 1.153735782e+02 1.278987695e+02 1.44 6.566014399e+01 1.079032168e+02 1.219301433e+02 1.46 6.190120000e+01 1.007122209e+02 1.164102047e+02 1.48 5.872647021e+01 9.389476175e+01 1.112087611e+02 1.50 5.611256940e+01 8.757512006e+01 1.062091769e+02 1.52 5.396636341e+01 8.180101802e+01 1.013129323e+02 1.54 5.215844849e+01 7.648782904e+01 9.651207555e+01 1.56 5.060042722e+01 7.152283860e+01 9.187531046e+01 1.58 4.921839340e+01 6.684564722e+01 8.746485838e+01 1.60 4.790240439e+01 6.244850725e+01 8.325481979e+01 1.62 4.651268195e+01 5.836100062e+01 7.915968281e+01 1.64 4.492603016e+01 5.463462179e+01 7.507482707e+01 1.66 4.310141894e+01 5.133216396e+01 7.093670217e+01 1.68 4.104783201e+01 4.848342920e+01 6.676526917e+01 1.70 3.879831098e+01 4.606034756e+01 6.264670713e+01 1.72 3.639869134e+01 4.400003856e+01 5.867495341e+01 1.74 3.389747460e+01 4.221561979e+01 5.491268106e+01 1.76 3.134916625e+01 4.060769085e+01 5.136090611e+01 1.78 2.879750796e+01 3.908968836e+01 4.797111897e+01 1.80 2.625464688e+01 3.760395657e+01 4.469641899e+01 1.82 2.371350688e+01 3.610769361e+01 4.151611148e+01 1.84 2.116116821e+01 3.456779249e+01 3.843967157e+01 1.86 1.860664538e+01 3.296747066e+01 3.548315233e+01 1.88 1.608761669e+01 3.132540572e+01 3.265837685e+01 1.90 1.365213605e+01 2.968652822e+01 2.998260904e+01 1.92 1.134852359e+01 2.809967562e+01 2.747845560e+01 1.94 9.217427322e+00 2.659065847e+01 2.516329671e+01 1.96 7.274351396e+00 2.515017426e+01 2.303845005e+01 1.98 5.609249137e+00 2.374686894e+01 2.109457256e+01 2.00 4.153913607e+00 2.234045346e+01 1.931321099e+01 2.02 2.853989680e+00 2.090533019e+01 1.766637650e+01 2.04 1.683721834e+00 1.943824452e+01 1.612612142e+01 2.06 6.392127056e-01 1.794971345e+01 1.466956546e+01 2.08 -2.732063403e-01 1.645015942e+01 1.328270521e+01 2.10 -1.048765785e+00 1.494306656e+01 1.195660845e+01 2.12 -1.689388076e+00 1.327580397e+01 1.068530695e+01 2.14 -2.204545046e+00 1.137037347e+01 9.464394404e+00 2.16 -2.608308935e+00 9.355403640e+00 8.292984916e+00 2.18 -2.917322615e+00 7.425519973e+00 7.175920814e+00 2.20 -3.157123410e+00 5.690362369e+00 6.119952032e+00 2.22 -3.351501739e+00 4.156778209e+00 5.145075269e+00 2.24 -3.517341715e+00 2.815800323e+00 4.357001234e+00 2.26 -3.664346631e+00 1.651885111e+00 3.652595735e+00 2.28 -3.796526410e+00 6.485585580e-01 2.936770561e+00 2.30 -3.914579752e+00 -2.078074097e-01 2.218621196e+00 2.32 -4.022215034e+00 -9.296759021e-01 1.511287382e+00 2.34 -4.124649018e+00 -1.529959082e+00 8.303582184e-01 2.36 -4.222595059e+00 -2.021998921e+00 1.918735663e-01 2.38 -4.312923048e+00 -2.419694393e+00 -3.896920325e-01 2.40 -4.392931780e+00 -2.739557114e+00 -9.033348693e-01 2.42 -4.460446217e+00 -2.999023784e+00 -1.342692294e+00 2.44 -4.513908192e+00 -3.213488351e+00 -1.706431744e+00 2.46 -4.552557634e+00 -3.394582890e+00 -2.000049579e+00 2.48 -4.576289612e+00 -3.552146531e+00 -2.240000700e+00 2.50 -4.585421203e+00 -3.692673315e+00 -2.445886226e+00 2.52 -4.580726178e+00 -3.818962038e+00 -2.630070365e+00 2.54 -4.563494561e+00 -3.933122674e+00 -2.798164448e+00 2.56 -4.534974372e+00 -4.036728934e+00 -2.955170104e+00 2.58 -4.496334389e+00 -4.129369909e+00 -3.105892690e+00 2.60 -4.448672076e+00 -4.210397200e+00 -3.254891998e+00 2.62 -4.393102212e+00 -4.279346418e+00 -3.405556313e+00 2.64 -4.330566875e+00 -4.336335706e+00 -3.556233273e+00 2.66 -4.261862620e+00 -4.382236732e+00 -3.703515923e+00 2.68 -4.187846712e+00 -4.418311814e+00 -3.844215253e+00 2.70 -4.109475679e+00 -4.446280162e+00 -3.975451298e+00 2.72 -4.027871792e+00 -4.468299133e+00 -4.094886974e+00 2.74 -3.944323051e+00 -4.485715713e+00 -4.201316137e+00 2.76 -3.860136898e+00 -4.498584936e+00 -4.294092576e+00 2.78 -3.776556408e+00 -4.506639291e+00 -4.372728933e+00 2.80 -3.694630644e+00 -4.509221094e+00 -4.436894326e+00 2.82 -3.614846560e+00 -4.505474460e+00 -4.486826258e+00 2.84 -3.537709386e+00 -4.494835226e+00 -4.523386627e+00 2.86 -3.463732052e+00 -4.476756945e+00 -4.547588344e+00 2.88 -3.393314849e+00 -4.450717172e+00 -4.560460749e+00 2.90 -3.325832930e+00 -4.416576059e+00 -4.562955961e+00 2.92 -3.260277952e+00 -4.374757805e+00 -4.555934977e+00 2.94 -3.196170762e+00 -4.325823901e+00 -4.540359537e+00 2.96 -3.133507805e+00 -4.270296668e+00 -4.517233161e+00 2.98 -3.072620406e+00 -4.208731155e+00 -4.487567152e+00 3.00 -3.013992420e+00 -4.141753360e+00 -4.452398278e+00 3.02 -2.958085303e+00 -4.070071927e+00 -4.412712847e+00 3.04 -2.905085958e+00 -3.994476006e+00 -4.369027919e+00 3.06 -2.854533334e+00 -3.915925148e+00 -4.321806484e+00 3.08 -2.805740321e+00 -3.835455410e+00 -4.271576893e+00 3.10 -2.758013284e+00 -3.754093612e+00 -4.218879813e+00 3.12 -2.710749461e+00 -3.672912349e+00 -4.164290876e+00 3.14 -2.663586400e+00 -3.593019437e+00 -4.108348540e+00 3.16 -2.616280889e+00 -3.515535436e+00 -4.051466744e+00 3.18 -2.568644427e+00 -3.441365433e+00 -3.993879702e+00 3.20 -2.520502765e+00 -3.370938421e+00 -3.935720145e+00 3.22 -2.471656426e+00 -3.304215469e+00 -3.877046195e+00 3.24 -2.421878547e+00 -3.240672540e+00 -3.817568773e+00 3.26 -2.370957201e+00 -3.179671832e+00 -3.756820937e+00 3.28 -2.318727796e+00 -3.120594285e+00 -3.694418327e+00 3.30 -2.265275140e+00 -3.062881675e+00 -3.630076272e+00 3.32 -2.210819485e+00 -3.006075517e+00 -3.563609211e+00 3.34 -2.155568324e+00 -2.949838769e+00 -3.495004275e+00 3.36 -2.099726745e+00 -2.893939994e+00 -3.424388377e+00 3.38 -2.043517242e+00 -2.838224465e+00 -3.351995450e+00 3.40 -1.987070958e+00 -2.782590070e+00 -3.278108212e+00 3.42 -1.930475275e+00 -2.726955288e+00 -3.203020430e+00 3.44 -1.873860454e+00 -2.671181848e+00 -3.127036052e+00 3.46 -1.817405263e+00 -2.615100022e+00 -3.050466013e+00 3.48 -1.761357343e+00 -2.558548112e+00 -2.973625249e+00 3.50 -1.705973525e+00 -2.501433465e+00 -2.896829646e+00 3.52 -1.651388844e+00 -2.443732075e+00 -2.820392506e+00 3.54 -1.597694368e+00 -2.385468744e+00 -2.744606889e+00 3.56 -1.544972468e+00 -2.326726776e+00 -2.669711391e+00 3.58 -1.493300846e+00 -2.267679452e+00 -2.595922810e+00 3.60 -1.442765538e+00 -2.208569266e+00 -2.523464109e+00 3.62 -1.393476087e+00 -2.149667215e+00 -2.452564725e+00 3.64 -1.345539424e+00 -2.091255830e+00 -2.383455501e+00 3.66 -1.299055982e+00 -2.033553713e+00 -2.316354307e+00 3.68 -1.254119298e+00 -1.976770916e+00 -2.251479581e+00 3.70 -1.210815298e+00 -1.921144180e+00 -2.188969146e+00 3.72 -1.169199604e+00 -1.866829074e+00 -2.128777768e+00 3.74 -1.129255983e+00 -1.813754745e+00 -2.070594417e+00 3.76 -1.090956652e+00 -1.761823093e+00 -2.014111786e+00 3.78 -1.054301996e+00 -1.710942137e+00 -1.959067354e+00 3.80 -1.019290470e+00 -1.661023375e+00 -1.905181741e+00 3.82 -9.859033154e-01 -1.611979403e+00 -1.852222470e+00 3.84 -9.540708262e-01 -1.563722544e+00 -1.800008786e+00 3.86 -9.237358447e-01 -1.516164907e+00 -1.748382812e+00 3.88 -8.948328533e-01 -1.469234296e+00 -1.697189411e+00 3.90 -8.674735426e-01 -1.422868109e+00 -1.646256196e+00 3.92 -8.426622102e-01 -1.377004106e+00 -1.595382318e+00 3.94 -8.206141025e-01 -1.331580999e+00 -1.544347344e+00 3.96 -8.006416511e-01 -1.286540453e+00 -1.492922357e+00 3.98 -7.816819934e-01 -1.241824672e+00 -1.440888678e+00 4.00 -7.626448768e-01 -1.197375549e+00 -1.388057984e+00 4.02 -7.426279982e-01 -1.153166200e+00 -1.334334706e+00 4.04 -7.210307094e-01 -1.109256296e+00 -1.279808130e+00 4.06 -6.975509435e-01 -1.065719421e+00 -1.224644790e+00 4.08 -6.721567959e-01 -1.022659416e+00 -1.169062568e+00 4.10 -6.450337784e-01 -9.802180347e-01 -1.113324295e+00 4.12 -6.166389881e-01 -9.385362580e-01 -1.057729670e+00 4.14 -5.875159909e-01 -8.977476947e-01 -1.002603212e+00 4.16 -5.581557461e-01 -8.579761000e-01 -9.482802579e-01 4.18 -5.289371722e-01 -8.193396920e-01 -8.951071999e-01 4.20 -5.000912128e-01 -7.819547451e-01 -8.434434054e-01 4.22 -4.717008368e-01 -7.459501635e-01 -7.936804537e-01 4.24 -4.437053761e-01 -7.114543193e-01 -7.462201918e-01 4.26 -4.159155797e-01 -6.785878925e-01 -7.014609214e-01 4.28 -3.881540029e-01 -6.474317094e-01 -6.597480398e-01 4.30 -3.605020917e-01 -6.179227626e-01 -6.212164260e-01 4.32 -3.331250964e-01 -5.899455939e-01 -5.859176254e-01 4.34 -3.062601771e-01 -5.634908655e-01 -5.538694258e-01 4.36 -2.802088238e-01 -5.394418972e-01 -5.252530296e-01 4.38 -2.553194075e-01 -5.183997198e-01 -5.009019189e-01 4.40 -2.319571220e-01 -5.001982892e-01 -4.810488805e-01 4.42 -2.104648568e-01 -4.842188917e-01 -4.652928130e-01 4.44 -1.911169717e-01 -4.696464831e-01 -4.529210762e-01 4.46 -1.743010166e-01 -4.556687253e-01 -4.431365861e-01 4.48 -1.603981381e-01 -4.416183529e-01 -4.352038148e-01 4.50 -1.492736924e-01 -4.270653833e-01 -4.285336882e-01 4.52 -1.404982157e-01 -4.118507992e-01 -4.227192089e-01 4.54 -1.335279442e-01 -3.960704526e-01 -4.175390406e-01 4.56 -1.278479402e-01 -3.800599680e-01 -4.129443055e-01 4.58 -1.230425323e-01 -3.642935660e-01 -4.090071327e-01 4.60 -1.188127786e-01 -3.492916731e-01 -4.058685382e-01 4.62 -1.149664059e-01 -3.355370832e-01 -4.036887394e-01 4.64 -1.113991553e-01 -3.234084414e-01 -4.026001617e-01 4.66 -1.080745816e-01 -3.131399055e-01 -4.026682620e-01 4.68 -1.049836112e-01 -3.048082796e-01 -4.038621007e-01 4.70 -1.021250768e-01 -2.983562699e-01 -4.060563328e-01 4.72 -9.952544693e-02 -2.936451499e-01 -4.090701738e-01 4.74 -9.721595209e-02 -2.904448160e-01 -4.126201749e-01 4.76 -9.521681481e-02 -2.884469666e-01 -4.163233734e-01 4.78 -9.351218895e-02 -2.873306148e-01 -4.198154289e-01 4.80 -9.205969889e-02 -2.868766924e-01 -4.229389624e-01 4.82 -9.080491344e-02 -2.868666570e-01 -4.255644979e-01 4.84 -8.969175223e-02 -2.870680251e-01 -4.275657044e-01 4.86 -8.867315808e-02 -2.872492676e-01 -4.288191734e-01 4.88 -8.773377908e-02 -2.871913875e-01 -4.292038057e-01 4.90 -8.685522801e-02 -2.866963097e-01 -4.286010378e-01 4.92 -8.600389155e-02 -2.855908075e-01 -4.268944152e-01 4.94 -8.513165078e-02 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