# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = Fe3Ti # 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 4.829354703e+02 nan nan 0.90 4.483255300e+02 nan nan 0.92 4.160432784e+02 nan nan 0.94 3.859381812e+02 nan nan 0.96 3.578691538e+02 4.653159750e+02 nan 0.98 3.317039831e+02 4.344602594e+02 4.761417804e+02 1.00 3.073187832e+02 4.055237499e+02 4.459174948e+02 1.02 2.845974846e+02 3.783915873e+02 4.174862511e+02 1.04 2.634313535e+02 3.529555957e+02 3.907461369e+02 1.06 2.437185403e+02 3.291139026e+02 3.656008465e+02 1.08 2.253636550e+02 3.067705799e+02 3.419593808e+02 1.10 2.082773680e+02 2.858353046e+02 3.197357627e+02 1.12 1.923760359e+02 2.662230395e+02 2.988487675e+02 1.14 1.775813485e+02 2.478537302e+02 2.792216672e+02 1.16 1.638199986e+02 2.306520210e+02 2.607819889e+02 1.18 1.510233706e+02 2.145469849e+02 2.434612853e+02 1.20 1.391272490e+02 1.994718702e+02 2.271949170e+02 1.22 1.280715435e+02 1.853638602e+02 2.119218474e+02 1.24 1.178000321e+02 1.721638474e+02 1.975844468e+02 1.26 1.082601186e+02 1.598162197e+02 1.841283086e+02 1.28 9.940260582e+01 1.482686589e+02 1.715020740e+02 1.30 9.118148218e+01 1.374719508e+02 1.596572663e+02 1.32 8.355372159e+01 1.273798057e+02 1.485481337e+02 1.34 7.647909537e+01 1.179486890e+02 1.381315015e+02 1.36 6.991999589e+01 1.091376619e+02 1.283666309e+02 1.38 6.384127099e+01 1.009082305e+02 1.192150857e+02 1.40 5.821006854e+01 9.322420400e+01 1.106406067e+02 1.42 5.299569068e+01 8.605156046e+01 1.026089917e+02 1.44 4.816945696e+01 7.935832060e+01 9.508798312e+01 1.46 4.370457597e+01 7.311442863e+01 8.804716052e+01 1.48 3.957602497e+01 6.729163979e+01 8.145783970e+01 1.50 3.576043694e+01 6.186341446e+01 7.529297669e+01 1.52 3.223599457e+01 5.680481817e+01 6.952707715e+01 1.54 2.898233104e+01 5.209242750e+01 6.413611060e+01 1.56 2.598043676e+01 4.770424125e+01 5.909742918e+01 1.58 2.321257210e+01 4.361959667e+01 5.438969089e+01 1.60 2.066218550e+01 3.981909063e+01 4.999278686e+01 1.62 1.831383669e+01 3.628450520e+01 4.588777267e+01 1.64 1.615312477e+01 3.299873763e+01 4.205680331e+01 1.66 1.416662081e+01 2.994573424e+01 3.848307171e+01 1.68 1.234180467e+01 2.711042819e+01 3.515075051e+01 1.70 1.066700577e+01 2.447868088e+01 3.204493713e+01 1.72 9.131347697e+00 2.203722665e+01 2.915160175e+01 1.74 7.724696212e+00 1.977362077e+01 2.645753811e+01 1.76 6.437610635e+00 1.767619040e+01 2.395031707e+01 1.78 5.261298253e+00 1.573398841e+01 2.161824262e+01 1.80 4.187571670e+00 1.393674988e+01 1.945031035e+01 1.82 3.208808866e+00 1.227485114e+01 1.743616821e+01 1.84 2.317915797e+00 1.073927121e+01 1.556607941e+01 1.86 1.508291389e+00 9.321555491e+00 1.383088730e+01 1.88 7.737947861e-01 8.013781535e+00 1.222198231e+01 1.90 1.087146874e-01 6.808526887e+00 1.073127058e+01 1.92 -4.922593229e-01 5.698838785e+00 9.351144464e+00 1.94 -1.034063619e+00 4.678205629e+00 8.074454524e+00 1.96 -1.521285636e+00 3.740530146e+00 6.894483185e+00 1.98 -1.958187335e+00 2.880104124e+00 5.804919795e+00 2.00 -2.348727163e+00 2.091584654e+00 4.799837107e+00 2.02 -2.696580573e+00 1.369971769e+00 3.873669058e+00 2.04 -3.005159220e+00 7.105874042e-01 3.021189786e+00 2.06 -3.277628892e+00 1.090556036e-01 2.237493822e+00 2.08 -3.516926273e+00 -4.387160862e-01 1.517977396e+00 2.10 -3.725774606e+00 -9.365541236e-01 8.583207966e-01 2.12 -3.906698331e+00 -1.388035427e+00 2.544717227e-01 2.14 -4.062036756e+00 -1.796502857e+00 -2.973704395e-01 2.16 -4.193956821e+00 -2.165079771e+00 -8.007694398e-01 2.18 -4.304465025e+00 -2.496683696e+00 -1.259066151e+00 2.20 -4.395418561e+00 -2.794039185e+00 -1.675391758e+00 2.22 -4.468535706e+00 -3.059689904e+00 -2.052680204e+00 2.24 -4.525405525e+00 -3.296009986e+00 -2.393679931e+00 2.26 -4.567496921e+00 -3.505214702e+00 -2.700964943e+00 2.28 -4.596167085e+00 -3.689370485e+00 -2.976945242e+00 2.30 -4.612669372e+00 -3.850404340e+00 -3.223876659e+00 2.32 -4.618160657e+00 -3.990112694e+00 -3.443870130e+00 2.34 -4.613708180e+00 -4.110169703e+00 -3.638900437e+00 2.36 -4.600295945e+00 -4.212135045e+00 -3.810814438e+00 2.38 -4.578830671e+00 -4.297461251e+00 -3.961338832e+00 2.40 -4.550147348e+00 -4.367500568e+00 -4.092087458e+00 2.42 -4.515014406e+00 -4.423511421e+00 -4.204568194e+00 2.44 -4.474138537e+00 -4.466664463e+00 -4.300189432e+00 2.46 -4.428169183e+00 -4.498048261e+00 -4.380266194e+00 2.48 -4.377702717e+00 -4.518674622e+00 -4.446025873e+00 2.50 -4.323286335e+00 -4.529483595e+00 -4.498613654e+00 2.52 -4.265421676e+00 -4.531348167e+00 -4.539097605e+00 2.54 -4.204568196e+00 -4.525078654e+00 -4.568473475e+00 2.56 -4.141146303e+00 -4.511426831e+00 -4.587669210e+00 2.58 -4.075540276e+00 -4.491089796e+00 -4.597549191e+00 2.60 -4.008100975e+00 -4.464713593e+00 -4.598918234e+00 2.62 -3.939148366e+00 -4.432896613e+00 -4.592525345e+00 2.64 -3.868973867e+00 -4.396192772e+00 -4.579067254e+00 2.66 -3.797842520e+00 -4.355114498e+00 -4.559191736e+00 2.68 -3.725995022e+00 -4.310135517e+00 -4.533500730e+00 2.70 -3.653649601e+00 -4.261693475e+00 -4.502553279e+00 2.72 -3.581003761e+00 -4.210192384e+00 -4.466868285e+00 2.74 -3.508235903e+00 -4.156004915e+00 -4.426927100e+00 2.76 -3.435506827e+00 -4.099474546e+00 -4.383175963e+00 2.78 -3.362961129e+00 -4.040917568e+00 -4.336028282e+00 2.80 -3.290728488e+00 -3.980624964e+00 -4.285866783e+00 2.82 -3.218924874e+00 -3.918864169e+00 -4.233045528e+00 2.84 -3.147653649e+00 -3.855880712e+00 -4.177891800e+00 2.86 -3.077006603e+00 -3.791899751e+00 -4.120707886e+00 2.88 -3.007064904e+00 -3.727127515e+00 -4.061772738e+00 2.90 -2.937899983e+00 -3.661752641e+00 -4.001343536e+00 2.92 -2.869574348e+00 -3.595947434e+00 -3.939657154e+00 2.94 -2.802142339e+00 -3.529869032e+00 -3.876931535e+00 2.96 -2.735650830e+00 -3.463660510e+00 -3.813366979e+00 2.98 -2.670139871e+00 -3.397451892e+00 -3.749147348e+00 3.00 -2.605643288e+00 -3.331361112e+00 -3.684441198e+00 3.02 -2.542189230e+00 -3.265494903e+00 -3.619402840e+00 3.04 -2.479800681e+00 -3.199949624e+00 -3.554173331e+00 3.06 -2.418495927e+00 -3.134812037e+00 -3.488881403e+00 3.08 -2.358288991e+00 -3.070160032e+00 -3.423644332e+00 3.10 -2.299190027e+00 -3.006063294e+00 -3.358568752e+00 3.12 -2.241205695e+00 -2.942583935e+00 -3.293751419e+00 3.14 -2.184339492e+00 -2.879777077e+00 -3.229279918e+00 3.16 -2.128592066e+00 -2.817691397e+00 -3.165233331e+00 3.18 -2.073961506e+00 -2.756369630e+00 -3.101682859e+00 3.20 -2.020443597e+00 -2.695849046e+00 -3.038692405e+00 3.22 -1.968032070e+00 -2.636161883e+00 -2.976319114e+00 3.24 -1.916718816e+00 -2.577335760e+00 -2.914613880e+00 3.26 -1.866494096e+00 -2.519394050e+00 -2.853621823e+00 3.28 -1.817346723e+00 -2.462356239e+00 -2.793382725e+00 3.30 -1.769264235e+00 -2.406238247e+00 -2.733931447e+00 3.32 -1.722233049e+00 -2.351052735e+00 -2.675298312e+00 3.34 -1.676238604e+00 -2.296809386e+00 -2.617497197e+00 3.36 -1.631265492e+00 -2.243515167e+00 -2.560314384e+00 3.38 -1.587297579e+00 -2.191174571e+00 -2.503294383e+00 3.40 -1.544318107e+00 -2.139789840e+00 -2.447535049e+00 3.42 -1.502309798e+00 -2.089361174e+00 -2.393357171e+00 3.44 -1.461254942e+00 -2.039886925e+00 -2.340099754e+00 3.46 -1.421135478e+00 -1.991363773e+00 -2.287770120e+00 3.48 -1.381933066e+00 -1.943786891e+00 -2.236373314e+00 3.50 -1.343629158e+00 -1.897150098e+00 -2.185912304e+00 3.52 -1.306205053e+00 -1.851445998e+00 -2.136388167e+00 3.54 -1.269641957e+00 -1.806666111e+00 -2.087800261e+00 3.56 -1.233921027e+00 -1.762800991e+00 -2.040146388e+00 3.58 -1.199023418e+00 -1.719840337e+00 -1.993422941e+00 3.60 -1.164930322e+00 -1.677773096e+00 -1.947625038e+00 3.62 -1.131623003e+00 -1.636587551e+00 -1.902746657e+00 3.64 -1.099082829e+00 -1.596271412e+00 -1.858780746e+00 3.66 -1.067291301e+00 -1.556811894e+00 -1.815719337e+00 3.68 -1.036230076e+00 -1.518195784e+00 -1.773553641e+00 3.70 -1.005880995e+00 -1.480409513e+00 -1.732274148e+00 3.72 -9.762260930e-01 -1.443439215e+00 -1.691870706e+00 3.74 -9.472476272e-01 -1.407270781e+00 -1.652332601e+00 3.76 -9.189280859e-01 -1.371889908e+00 -1.613648632e+00 3.78 -8.912502044e-01 -1.337282148e+00 -1.575807175e+00 3.80 -8.641969771e-01 -1.303432952e+00 -1.538796246e+00 3.82 -8.377516680e-01 -1.270327699e+00 -1.502603553e+00 3.84 -8.118972094e-01 -1.237951741e+00 -1.467216553e+00 3.86 -7.823439002e-01 -1.206290428e+00 -1.432622494e+00 3.88 -7.020217701e-01 -1.175329138e+00 -1.398808461e+00 3.90 -4.112659017e-01 -1.145053303e+00 -1.365761412e+00 3.92 -1.817235564e-01 -1.115448430e+00 -1.333468218e+00 3.94 -1.673030827e-01 -1.086500124e+00 -1.301915692e+00 3.96 -1.535845691e-01 -1.058194105e+00 -1.271090619e+00 3.98 -1.405348287e-01 -1.030516226e+00 -1.240979781e+00 4.00 -1.281212186e-01 -1.003452485e+00 -1.211569986e+00 4.02 -1.163117974e-01 -9.769890400e-01 -1.182848084e+00 4.04 -1.050754673e-01 -9.511122206e-01 -1.154800989e+00 4.06 -9.438209814e-02 -9.258085370e-01 -1.127415697e+00 4.08 -8.420263289e-02 -9.010384431e-01 -1.100679299e+00 4.10 -7.450917482e-02 -8.746324494e-01 -1.074578998e+00 4.12 -6.527505565e-02 -8.364048336e-01 -1.049102118e+00 4.14 -5.647488543e-02 -7.710410241e-01 -1.024236116e+00 4.16 -4.808458464e-02 -7.119550311e-01 -9.999685932e-01 4.18 -4.008139967e-02 -6.928956864e-01 -9.762872985e-01 4.20 -3.244390274e-02 -6.742455593e-01 -9.531801398e-01 4.22 -2.529164105e-02 -6.559946981e-01 -9.306351881e-01 4.24 -2.183246793e-02 -6.381333272e-01 -9.086406821e-01 4.26 -3.424577938e-02 -6.206518496e-01 -8.871850327e-01 4.28 -3.135326229e-01 -6.035408481e-01 -8.662568261e-01 4.30 -1.855921732e-01 -5.867910869e-01 -8.458448263e-01 4.32 -1.810562786e-01 -5.703935124e-01 -8.259379766e-01 4.34 -1.766247330e-01 -5.543392540e-01 -8.065254013e-01 4.36 -1.722953152e-01 -5.386196247e-01 -7.875964059e-01 4.38 -1.680658439e-01 -5.232261214e-01 -7.691404771e-01 4.40 -1.639341782e-01 -5.081504252e-01 -7.511472829e-01 4.42 -1.598982170e-01 -4.933844014e-01 -7.336066713e-01 4.44 -1.559558985e-01 -4.789200999e-01 -7.165086694e-01 4.46 -1.521052000e-01 -4.647497548e-01 -6.998434819e-01 4.48 -1.483441375e-01 -4.508657851e-01 -6.836014891e-01 4.50 -1.446707652e-01 -4.372607943e-01 -6.677732447e-01 4.52 -1.410831753e-01 -4.239275706e-01 -6.523494739e-01 4.54 -1.375794968e-01 -4.108590879e-01 -6.373210702e-01 4.56 -1.341578961e-01 -3.980485052e-01 -6.226790931e-01 4.58 -1.308165754e-01 -3.854891679e-01 -6.084147647e-01 4.60 -1.275537731e-01 -3.731746084e-01 -5.945194669e-01 4.62 -1.243677625e-01 -3.610985469e-01 -5.809847380e-01 4.64 -1.212568519e-01 -3.492548926e-01 -5.678022692e-01 4.66 -1.182193837e-01 -3.376377450e-01 -5.549639012e-01 4.68 -1.152537338e-01 -3.262413958e-01 -5.424616207e-01 4.70 -1.123583113e-01 -3.150603305e-01 -5.302875566e-01 4.72 -1.092311636e-01 -3.033982880e-01 -5.174194212e-01 4.74 -1.021185251e-01 -2.826909928e-01 -4.910240543e-01 4.76 -8.191913806e-02 -2.315150037e-01 -4.164525358e-01 4.78 -4.054814572e-02 -1.241202597e-01 -2.392872123e-01 4.80 -1.611079731e-23 -1.398030741e-22 -1.155674000e-22 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 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