# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2001--Lee-B-J-Shim-J-H-Park-H-M--Fe-Cr # implementation = 2001--Lee-B-J--Fe-Cr--LAMMPS--ipr1 # composition = Cr3Fe # 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 5.192422785e+02 nan nan 0.80 4.838126752e+02 nan nan 0.82 4.506593625e+02 nan nan 0.84 4.196411048e+02 5.189660831e+02 nan 0.86 3.906252311e+02 4.861582883e+02 5.029186217e+02 0.88 3.634871243e+02 4.553134401e+02 4.725964809e+02 0.90 3.381097400e+02 4.263174173e+02 4.439987811e+02 0.92 3.143831542e+02 3.990626280e+02 4.170305493e+02 0.94 2.922041376e+02 3.734476391e+02 3.916019439e+02 0.96 2.714757548e+02 3.493768275e+02 3.676279802e+02 0.98 2.521069875e+02 3.267600503e+02 3.450282714e+02 1.00 2.340123797e+02 3.055123335e+02 3.237267826e+02 1.02 2.171117042e+02 2.855535791e+02 3.036515983e+02 1.04 2.013296481e+02 2.668082880e+02 2.847347023e+02 1.06 1.865955181e+02 2.492052987e+02 2.669117687e+02 1.08 1.728429623e+02 2.326775408e+02 2.501219650e+02 1.10 1.600097088e+02 2.171618028e+02 2.343077641e+02 1.12 1.480373198e+02 2.025985122e+02 2.194147684e+02 1.14 1.368709605e+02 1.889315287e+02 2.053915409e+02 1.16 1.264591815e+02 1.761079490e+02 1.921894472e+02 1.18 1.167537138e+02 1.640779223e+02 1.797625050e+02 1.20 1.077092771e+02 1.527944764e+02 1.680672412e+02 1.22 9.928339819e+01 1.422133540e+02 1.570625580e+02 1.24 9.143624107e+01 1.322928576e+02 1.467096042e+02 1.26 8.413044686e+01 1.229937035e+02 1.369716554e+02 1.28 7.733098326e+01 1.142788841e+02 1.278139988e+02 1.30 7.100500311e+01 1.061135383e+02 1.192038253e+02 1.32 6.512171134e+01 9.846482834e+01 1.111101266e+02 1.34 5.965223987e+01 9.130182442e+01 1.035035986e+02 1.36 5.456953003e+01 8.459539561e+01 9.635654900e+01 1.38 4.984822202e+01 7.831810693e+01 8.964281051e+01 1.40 4.546455102e+01 7.244412216e+01 8.333765845e+01 1.42 4.139624947e+01 6.694911235e+01 7.741773275e+01 1.44 3.762245532e+01 6.181016941e+01 7.186096412e+01 1.46 3.412362571e+01 5.700572458e+01 6.664650421e+01 1.48 3.088145590e+01 5.251547161e+01 6.175465943e+01 1.50 2.787880304e+01 4.832029423e+01 5.716682837e+01 1.52 2.509961463e+01 4.440219779e+01 5.286544253e+01 1.54 2.252886114e+01 4.074424474e+01 4.883391023e+01 1.56 2.015247290e+01 3.733049381e+01 4.505656353e+01 1.58 1.795728060e+01 3.414594261e+01 4.151860798e+01 1.60 1.593095960e+01 3.117647359e+01 3.820607512e+01 1.62 1.406197741e+01 2.840880291e+01 3.510577739e+01 1.64 1.233954455e+01 2.583043240e+01 3.220526563e+01 1.66 1.075356824e+01 2.342960413e+01 2.949278875e+01 1.68 9.294608998e+00 2.119525762e+01 2.695725556e+01 1.70 7.953839854e+00 1.911698949e+01 2.458819876e+01 1.72 6.723008035e+00 1.718501540e+01 2.237574073e+01 1.74 5.594399010e+00 1.539013418e+01 2.031056126e+01 1.76 4.560802718e+00 1.372369394e+01 1.838386695e+01 1.78 3.615481870e+00 1.217756027e+01 1.658736234e+01 1.80 2.752142179e+00 1.074408605e+01 1.491322248e+01 1.82 1.964904433e+00 9.416083184e+00 1.335406712e+01 1.84 1.248278265e+00 8.186795795e+00 1.190293615e+01 1.86 5.971375488e-01 7.049875072e+00 1.055326648e+01 1.88 6.697295652e-03 5.999355480e+00 9.298870113e+00 1.90 -5.275080121e-01 5.029632378e+00 8.133913425e+00 1.92 -1.009644759e+00 4.135440898e+00 7.052897544e+00 1.94 -1.443599278e+00 3.311836047e+00 6.050639816e+00 1.96 -1.832995746e+00 2.554173955e+00 5.122256269e+00 1.98 -2.181212975e+00 1.858094185e+00 4.263145021e+00 2.00 -2.491400161e+00 1.219503084e+00 3.468970600e+00 2.02 -2.766491653e+00 6.345580689e-01 2.735649105e+00 2.04 -3.009220805e+00 9.965283652e-02 2.059334186e+00 2.06 -3.222132960e+00 -3.885965857e-01 1.436403777e+00 2.08 -3.407597632e+00 -8.333649768e-01 8.634475567e-01 2.10 -3.567819917e+00 -1.237630306e+00 3.372550946e-01 2.12 -3.704851197e+00 -1.604185395e+00 -1.451953596e-01 2.14 -3.820599166e+00 -1.935648914e+00 -5.867474713e-01 2.16 -3.916837237e+00 -2.234475730e+00 -9.900768393e-01 2.18 -3.995213341e+00 -2.502966666e+00 -1.357700462e+00 2.20 -4.057258187e+00 -2.743277689e+00 -1.691985689e+00 2.22 -4.104392990e+00 -2.957428560e+00 -1.995158677e+00 2.24 -4.137936717e+00 -3.147310995e+00 -2.269312391e+00 2.26 -4.159112499e+00 -3.314696336e+00 -2.516414147e+00 2.28 -4.169008084e+00 -3.461242784e+00 -2.738312765e+00 2.30 -4.168505415e+00 -3.588502211e+00 -2.936745302e+00 2.32 -4.158953668e+00 -3.697926567e+00 -3.113343437e+00 2.34 -4.141204234e+00 -3.790873923e+00 -3.269639484e+00 2.36 -4.115982004e+00 -3.868614152e+00 -3.407072085e+00 2.38 -4.084057731e+00 -3.932334283e+00 -3.526991587e+00 2.40 -4.046143520e+00 -3.983143386e+00 -3.630665110e+00 2.42 -4.002896818e+00 -4.022070420e+00 -3.719281353e+00 2.44 -3.954924161e+00 -4.050063936e+00 -3.793955112e+00 2.46 -3.902784666e+00 -4.068074557e+00 -3.855731563e+00 2.48 -3.846993309e+00 -4.076937078e+00 -3.905590299e+00 2.50 -3.788023980e+00 -4.077424357e+00 -3.944449141e+00 2.52 -3.726312343e+00 -4.070269145e+00 -3.973167741e+00 2.54 -3.662258508e+00 -4.056154262e+00 -3.992550981e+00 2.56 -3.596229532e+00 -4.035715695e+00 -4.003352180e+00 2.58 -3.528561750e+00 -4.009545513e+00 -4.006276120e+00 2.60 -3.459562956e+00 -3.978194610e+00 -4.001981912e+00 2.62 -3.389514439e+00 -3.942175282e+00 -3.991085686e+00 2.64 -3.318672884e+00 -3.901963651e+00 -3.974163142e+00 2.66 -3.247272150e+00 -3.858001947e+00 -3.951751949e+00 2.68 -3.175524923e+00 -3.810700648e+00 -3.924354011e+00 2.70 -3.103624264e+00 -3.760440499e+00 -3.892437607e+00 2.72 -3.031745052e+00 -3.707574404e+00 -3.856439406e+00 2.74 -2.960045331e+00 -3.652429208e+00 -3.816766371e+00 2.76 -2.888667560e+00 -3.595307368e+00 -3.773797538e+00 2.78 -2.817739789e+00 -3.536488525e+00 -3.727788258e+00 2.80 -2.747376746e+00 -3.476230985e+00 -3.678187063e+00 2.82 -2.677680853e+00 -3.414773099e+00 -3.624462598e+00 2.84 -2.608743173e+00 -3.352334574e+00 -3.570911674e+00 2.86 -2.540644294e+00 -3.289117692e+00 -3.516364522e+00 2.88 -2.473455146e+00 -3.225308462e+00 -3.460299495e+00 2.90 -2.407237766e+00 -3.161077695e+00 -3.402942293e+00 2.92 -2.342046010e+00 -3.096582022e+00 -3.344501827e+00 2.94 -2.277926212e+00 -3.031964840e+00 -3.285171269e+00 2.96 -2.214917802e+00 -2.967357206e+00 -3.225129043e+00 2.98 -2.153053872e+00 -2.902878674e+00 -3.164539757e+00 3.00 -2.092361712e+00 -2.838638080e+00 -3.103555082e+00 3.02 -2.032863300e+00 -2.774734276e+00 -3.042314578e+00 3.04 -1.974575760e+00 -2.711256824e+00 -2.980946473e+00 3.06 -1.917511787e+00 -2.648286641e+00 -2.919568392e+00 3.08 -1.861680041e+00 -2.585896606e+00 -2.858288052e+00 3.10 -1.807085512e+00 -2.524152127e+00 -2.797203905e+00 3.12 -1.753729858e+00 -2.463111679e+00 -2.736405751e+00 3.14 -1.701611720e+00 -2.402827295e+00 -2.675975311e+00 3.16 -1.650727009e+00 -2.343345040e+00 -2.615986764e+00 3.18 -1.601069178e+00 -2.284705443e+00 -2.556507258e+00 3.20 -1.551360851e+00 -2.226943912e+00 -2.497597383e+00 3.22 -1.468978591e+00 -2.170091113e+00 -2.439311621e+00 3.24 -1.156881318e+00 -2.114173329e+00 -2.381698767e+00 3.26 -8.261759620e-01 -2.059212795e+00 -2.324802320e+00 3.28 -7.802783693e-01 -2.005228013e+00 -2.268660859e+00 3.30 -7.565777280e-01 -1.952234045e+00 -2.213308389e+00 3.32 -7.335218844e-01 -1.900242782e+00 -2.158774670e+00 3.34 -7.110973654e-01 -1.849263206e+00 -2.105085519e+00 3.36 -6.892909258e-01 -1.799301622e+00 -2.052263102e+00 3.38 -6.680894206e-01 -1.750361413e+00 -2.000326204e+00 3.40 -6.474797548e-01 -1.699434292e+00 -1.949290479e+00 3.42 -6.274488745e-01 -1.619334729e+00 -1.899168689e+00 3.44 -6.079837763e-01 -1.462712350e+00 -1.849970927e+00 3.46 -5.890715241e-01 -1.267936334e+00 -1.801704821e+00 3.48 -5.706992676e-01 -1.223946303e+00 -1.754375734e+00 3.50 -5.526321120e-01 -1.190437150e+00 -1.707986944e+00 3.52 -5.241031772e-01 -1.157677848e+00 -1.662539813e+00 3.54 -4.441441510e-01 -1.125662267e+00 -1.618033948e+00 3.56 -4.573957391e-01 -1.094383493e+00 -1.574467350e+00 3.58 -2.524465951e-01 -1.063833902e+00 -1.531836554e+00 3.60 -2.441199830e-01 -1.034005238e+00 -1.490136757e+00 3.62 -2.360362272e-01 -1.004888673e+00 -1.449361941e+00 3.64 -2.281902192e-01 -9.764748811e-01 -1.409504986e+00 3.66 -2.205768179e-01 -9.487540890e-01 -1.370557777e+00 3.68 -2.131908635e-01 -9.217161352e-01 -1.332511297e+00 3.70 -2.060271893e-01 -8.953505194e-01 -1.295355728e+00 3.72 -1.990806336e-01 -8.696464495e-01 -1.259080525e+00 3.74 -1.923460498e-01 -8.445928860e-01 -1.223674507e+00 3.76 -1.858183158e-01 -8.201785817e-01 -1.189125922e+00 3.78 -1.794923419e-01 -7.963921192e-01 -1.155422520e+00 3.80 -1.733630795e-01 -7.732219454e-01 -1.122551614e+00 3.82 -1.674255266e-01 -7.506564033e-01 -1.090500142e+00 3.84 -1.616747350e-01 -7.286837612e-01 -1.059254719e+00 3.86 -1.561058152e-01 -7.072922394e-01 -1.028801690e+00 3.88 -1.507139413e-01 -6.864700355e-01 -9.991271739e-01 3.90 -1.454943554e-01 -6.662053461e-01 -9.702171093e-01 3.92 -1.400280424e-01 -6.445957818e-01 -9.393105537e-01 3.94 -1.292091297e-01 -5.982039430e-01 -8.723284640e-01 3.96 -1.011621129e-01 -4.717827350e-01 -6.887621906e-01 3.98 -4.739859295e-02 -2.237097549e-01 -3.273580271e-01 4.00 -8.643749740e-24 -1.927695736e-23 -5.238726548e-23 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 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