# 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 = Cr3Ni # 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 -4.105922286e+02 nan nan 0.92 -3.827235618e+02 nan nan 0.94 -3.573536505e+02 nan nan 0.96 -3.342555457e+02 nan nan 0.98 -3.130399514e+02 nan nan 1.00 -2.934681644e+02 nan nan 1.02 -2.754404941e+02 -3.641791295e+02 -3.980752723e+02 1.04 -2.588555433e+02 -3.426913026e+02 -3.746996249e+02 1.06 -2.435360649e+02 -3.226908862e+02 -3.531331579e+02 1.08 -2.293135232e+02 -3.042356900e+02 -3.329737437e+02 1.10 -2.160399503e+02 -2.871509132e+02 -3.140153742e+02 1.12 -2.035668614e+02 -2.711500725e+02 -2.962097893e+02 1.14 -1.918285838e+02 -2.560837357e+02 -2.795741926e+02 1.16 -1.808150099e+02 -2.418657678e+02 -2.640964648e+02 1.18 -1.704825834e+02 -2.285146161e+02 -2.497499476e+02 1.20 -1.606809756e+02 -2.161206694e+02 -2.365352110e+02 1.22 -1.512703207e+02 -2.046712530e+02 -2.243958774e+02 1.24 -1.421611554e+02 -1.940364773e+02 -2.131141705e+02 1.26 -1.332946632e+02 -1.840623011e+02 -2.024659923e+02 1.28 -1.246614922e+02 -1.746535305e+02 -1.922709348e+02 1.30 -1.162555941e+02 -1.657010178e+02 -1.824661565e+02 1.32 -1.080350824e+02 -1.571007478e+02 -1.730635710e+02 1.34 -9.997047300e+01 -1.487723764e+02 -1.640492483e+02 1.36 -9.208572763e+01 -1.406831172e+02 -1.554122167e+02 1.38 -8.439683218e+01 -1.328425295e+02 -1.471568023e+02 1.40 -7.690573731e+01 -1.252488934e+02 -1.392445696e+02 1.42 -6.962372629e+01 -1.178322170e+02 -1.316183488e+02 1.44 -6.259151507e+01 -1.104977151e+02 -1.242371135e+02 1.46 -5.583186894e+01 -1.031871656e+02 -1.170336114e+02 1.48 -4.932678312e+01 -9.588680738e+01 -1.099654621e+02 1.50 -4.304257589e+01 -8.860296347e+01 -1.029850250e+02 1.52 -3.697997159e+01 -8.135795385e+01 -9.602899757e+01 1.54 -3.118443520e+01 -7.417642300e+01 -8.907599303e+01 1.56 -2.570733846e+01 -6.707995171e+01 -8.216408148e+01 1.58 -2.057993746e+01 -6.008208625e+01 -7.535290358e+01 1.60 -1.580587992e+01 -5.320345610e+01 -6.869757689e+01 1.62 -1.137042490e+01 -4.649560388e+01 -6.222575495e+01 1.64 -7.678542796e+00 -4.004643151e+01 -5.594415632e+01 1.66 -5.038737980e+00 -3.395565791e+01 -4.985877341e+01 1.68 -3.318871652e+00 -2.828381697e+01 -4.398510584e+01 1.70 -2.268347898e+00 -2.304375602e+01 -3.834366944e+01 1.72 -1.686404205e+00 -1.823813187e+01 -3.294854234e+01 1.74 -1.420569367e+00 -1.386408528e+01 -2.780821589e+01 1.76 -1.363415804e+00 -9.929602116e+00 -2.294814622e+01 1.78 -1.438526001e+00 -6.865337976e+00 -1.839458253e+01 1.80 -1.589934798e+00 -4.734122186e+00 -1.415723400e+01 1.82 -1.779243247e+00 -3.281240770e+00 -1.024242300e+01 1.84 -1.982360893e+00 -2.323277676e+00 -7.026863048e+00 1.86 -2.184863603e+00 -1.728766530e+00 -4.762535485e+00 1.88 -2.382521448e+00 -1.400226929e+00 -3.216198370e+00 1.90 -2.573208123e+00 -1.261910385e+00 -2.200466307e+00 1.92 -2.753689886e+00 -1.255400061e+00 -1.569729851e+00 1.94 -2.920340804e+00 -1.339660737e+00 -1.214730627e+00 1.96 -3.070665318e+00 -1.485566681e+00 -1.055828064e+00 1.98 -3.203289044e+00 -1.670414121e+00 -1.033915208e+00 2.00 -3.320321728e+00 -1.877762371e+00 -1.106621529e+00 2.02 -3.426093723e+00 -2.095606350e+00 -1.243956349e+00 2.04 -3.524980595e+00 -2.315767629e+00 -1.424963837e+00 2.06 -3.618872400e+00 -2.532897512e+00 -1.634622634e+00 2.08 -3.707239703e+00 -2.742796364e+00 -1.860611687e+00 2.10 -3.789184149e+00 -2.941449980e+00 -2.091269211e+00 2.12 -3.863996190e+00 -3.125697814e+00 -2.317493960e+00 2.14 -3.931673484e+00 -3.293826603e+00 -2.533323657e+00 2.16 -3.992104043e+00 -3.445124199e+00 -2.737793536e+00 2.18 -4.044776987e+00 -3.579484283e+00 -2.931645676e+00 2.20 -4.088538478e+00 -3.696288742e+00 -3.114750766e+00 2.22 -4.122147122e+00 -3.796563741e+00 -3.286149760e+00 2.24 -4.144764745e+00 -3.883134052e+00 -3.445779567e+00 2.26 -4.156154699e+00 -3.956963027e+00 -3.592426894e+00 2.28 -4.156680014e+00 -4.018564473e+00 -3.724500014e+00 2.30 -4.147049423e+00 -4.068746061e+00 -3.840744614e+00 2.32 -4.128138770e+00 -4.108869620e+00 -3.940520427e+00 2.34 -4.100939878e+00 -4.140164290e+00 -4.023913085e+00 2.36 -4.066525373e+00 -4.163640925e+00 -4.091713957e+00 2.38 -4.025852946e+00 -4.180074195e+00 -4.145389592e+00 2.40 -3.979565797e+00 -4.189765904e+00 -4.186721509e+00 2.42 -3.927785850e+00 -4.192699550e+00 -4.217362610e+00 2.44 -3.870709617e+00 -4.188968065e+00 -4.239025809e+00 2.46 -3.808752725e+00 -4.179261206e+00 -4.253279502e+00 2.48 -3.742412922e+00 -4.164927034e+00 -4.260779855e+00 2.50 -3.672453208e+00 -4.147301803e+00 -4.261936896e+00 2.52 -3.599650466e+00 -4.126687277e+00 -4.256616545e+00 2.54 -3.524712677e+00 -4.102707764e+00 -4.244348004e+00 2.56 -3.448299837e+00 -4.074903005e+00 -4.225249871e+00 2.58 -3.370758574e+00 -4.042899703e+00 -4.199871824e+00 2.60 -3.292469490e+00 -4.006666733e+00 -4.169042975e+00 2.62 -3.213891240e+00 -3.966317096e+00 -4.133604360e+00 2.64 -3.135411442e+00 -3.922027778e+00 -4.094171714e+00 2.66 -3.057028333e+00 -3.874052826e+00 -4.051460276e+00 2.68 -2.978602309e+00 -3.822568465e+00 -4.006267012e+00 2.70 -2.900063917e+00 -3.767742541e+00 -3.959397213e+00 2.72 -2.821103750e+00 -3.709788200e+00 -3.911554000e+00 2.74 -2.741294679e+00 -3.648911400e+00 -3.863210752e+00 2.76 -2.660144173e+00 -3.585299889e+00 -3.814466504e+00 2.78 -2.577112683e+00 -3.519303658e+00 -3.764906489e+00 2.80 -2.491913670e+00 -3.451534782e+00 -3.714132668e+00 2.82 -2.404481834e+00 -3.382652966e+00 -3.661796576e+00 2.84 -2.314955677e+00 -3.313210027e+00 -3.607622305e+00 2.86 -2.223591859e+00 -3.243525809e+00 -3.551462090e+00 2.88 -2.130763842e+00 -3.173607562e+00 -3.493292488e+00 2.90 -2.037160170e+00 -3.103251492e+00 -3.433189046e+00 2.92 -1.943552160e+00 -3.032178259e+00 -3.371263252e+00 2.94 -1.850490856e+00 -2.959842847e+00 -3.307529592e+00 2.96 -1.758395647e+00 -2.885705132e+00 -3.241994680e+00 2.98 -1.667749779e+00 -2.809273836e+00 -3.174749088e+00 3.00 -1.579070718e+00 -2.730304065e+00 -3.106021111e+00 3.02 -1.492807639e+00 -2.648826283e+00 -3.035793940e+00 3.04 -1.409326654e+00 -2.565085012e+00 -2.963811015e+00 3.06 -1.328901182e+00 -2.479322338e+00 -2.889866252e+00 3.08 -1.251727961e+00 -2.391636048e+00 -2.813801436e+00 3.10 -1.178010377e+00 -2.302084857e+00 -2.735373863e+00 3.12 -1.107899672e+00 -2.210914287e+00 -2.654387558e+00 3.14 -1.041400138e+00 -2.118766110e+00 -2.570635234e+00 3.16 -9.784542102e-01 -2.026376968e+00 -2.483854075e+00 3.18 -9.190182321e-01 -1.934591496e+00 -2.393739239e+00 3.20 -8.630047108e-01 -1.844173213e+00 -2.299973286e+00 3.22 -8.103164077e-01 -1.755674492e+00 -2.202802620e+00 3.24 -7.608408296e-01 -1.669513751e+00 -2.103103060e+00 3.26 -7.143972482e-01 -1.585988699e+00 -2.001865156e+00 3.28 -6.707822320e-01 -1.505294823e+00 -1.900270421e+00 3.30 -6.297996287e-01 -1.427538366e+00 -1.799446764e+00 3.32 -5.912640112e-01 -1.352744747e+00 -1.700407441e+00 3.34 -5.549992752e-01 -1.280866721e+00 -1.604043762e+00 3.36 -5.208353773e-01 -1.211823253e+00 -1.511121397e+00 3.38 -4.885920018e-01 -1.145508457e+00 -1.422150772e+00 3.40 -4.580754023e-01 -1.081820092e+00 -1.337350708e+00 3.42 -4.290940010e-01 -1.020762553e+00 -1.256838341e+00 3.44 -4.014918769e-01 -9.623429769e-01 -1.180661780e+00 3.46 -3.751848291e-01 -9.065545279e-01 -1.108813007e+00 3.48 -3.501268890e-01 -8.533834844e-01 -1.041239017e+00 3.50 -3.262777989e-01 -8.028125387e-01 -9.778511090e-01 3.52 -3.035959016e-01 -7.548223336e-01 -9.185324923e-01 3.54 -2.820386688e-01 -7.093921571e-01 -8.631451623e-01 3.56 -2.615629954e-01 -6.664988602e-01 -8.115353817e-01 3.58 -2.421248769e-01 -6.260755554e-01 -7.635382206e-01 3.60 -2.236802294e-01 -5.879831953e-01 -7.189815852e-01 3.62 -2.061844216e-01 -5.520735128e-01 -6.776890978e-01 3.64 -1.895915022e-01 -5.182014937e-01 -6.394745433e-01 3.66 -1.738505331e-01 -4.862541513e-01 -6.041227243e-01 3.68 -1.589095872e-01 -4.561317077e-01 -5.714151401e-01 3.70 -1.447169594e-01 -4.277358687e-01 -5.411413821e-01 3.72 -1.312153099e-01 -4.009699747e-01 -5.131067838e-01 3.74 -1.183308039e-01 -3.757397471e-01 -4.871257301e-01 3.76 -1.055897493e-01 -3.519532730e-01 -4.630200574e-01 3.78 -9.223453616e-02 -3.295214824e-01 -4.406189214e-01 3.80 -7.772065753e-02 -3.083580508e-01 -4.197573624e-01 3.82 -6.170247765e-02 -2.883796865e-01 -4.002742000e-01 3.84 -4.400488130e-02 -2.695059219e-01 -3.820088124e-01 3.86 -2.459991074e-02 -2.516623533e-01 -3.648037421e-01 3.88 -3.593210326e-03 -2.348018222e-01 -3.485409092e-01 3.90 1.880706742e-02 -2.188899939e-01 -3.331159689e-01 3.92 4.233442033e-02 -2.038920139e-01 -3.184267207e-01 3.94 6.665530546e-02 -1.897702721e-01 -3.044108326e-01 3.96 9.137914737e-02 -1.764828320e-01 -2.910139103e-01 3.98 1.160745858e-01 -1.639877915e-01 -2.781806102e-01 4.00 1.402844701e-01 -1.522442494e-01 -2.658564322e-01 4.02 1.635410234e-01 -1.411246249e-01 -2.539894831e-01 4.04 1.853796205e-01 -1.302635929e-01 -2.425310816e-01 4.06 2.053650716e-01 -1.193463412e-01 -2.314353668e-01 4.08 2.231785335e-01 -1.081279951e-01 -2.206593649e-01 4.10 2.385911647e-01 -9.638998160e-02 -2.101617539e-01 4.12 2.514385965e-01 -8.400136271e-02 -1.998986335e-01 4.14 2.616192783e-01 -7.089880959e-02 -1.898022710e-01 4.16 2.690925885e-01 -5.706141953e-02 -1.797936356e-01 4.18 2.738734617e-01 -4.251971426e-02 -1.697910162e-01 4.20 2.760270438e-01 -2.734952791e-02 -1.595107385e-01 4.22 2.756549871e-01 -1.165462727e-02 -1.484876810e-01 4.24 2.728942839e-01 4.439329027e-03 -1.363587420e-01 4.26 2.679144183e-01 2.077757195e-02 -1.228580443e-01 4.28 2.609186778e-01 3.718515388e-02 -1.077883860e-01 4.30 2.521404822e-01 5.347496333e-02 -9.088173240e-02 4.32 2.418264459e-01 6.945498897e-02 -7.194040656e-02 4.34 2.302311283e-01 8.493436392e-02 -5.089193612e-02 4.36 2.176101815e-01 9.972959409e-02 -2.777741473e-02 4.38 2.042154382e-01 1.136692826e-01 -2.739049118e-03 4.40 1.902918766e-01 1.265989887e-01 2.399212766e-02 4.42 1.760746323e-01 1.383854117e-01 5.210917768e-02 4.44 1.617881473e-01 1.489199751e-01 8.124175839e-02 4.46 1.476452348e-01 1.581223751e-01 1.109697669e-01 4.48 1.338457216e-01 1.659424623e-01 1.408349902e-01 4.50 1.205754898e-01 1.723623213e-01 1.703549773e-01 4.52 1.080009067e-01 1.773934591e-01 1.990351797e-01 4.54 9.624479020e-02 1.810592528e-01 2.264009345e-01 4.56 8.540019309e-02 1.834414873e-01 2.520769375e-01 4.58 7.553913865e-02 1.846601108e-01 2.757505424e-01 4.60 6.671085136e-02 1.848540299e-01 2.971562557e-01 4.62 5.894007123e-02 1.841720636e-01 3.160776370e-01 4.64 5.222630543e-02 1.827631073e-01 3.323484456e-01 4.66 4.654283505e-02 1.807650580e-01 3.458496448e-01 4.68 4.182937518e-02 1.782962448e-01 3.565091688e-01 4.70 3.799559791e-02 1.754489741e-01 3.642980448e-01 4.72 3.493592126e-02 1.722868673e-01 3.692284499e-01 4.74 3.252971614e-02 1.688450007e-01 3.713484085e-01 4.76 3.064799142e-02 1.651347428e-01 3.707394803e-01 4.78 2.917064291e-02 1.611670795e-01 3.675372244e-01 4.80 2.798162060e-02 1.569501944e-01 3.619273392e-01 4.82 2.697088876e-02 1.524654127e-01 3.541156905e-01 4.84 2.604260557e-02 1.476939460e-01 3.443232617e-01 4.86 2.512223373e-02 1.426260202e-01 3.327817939e-01 4.88 2.416088928e-02 1.372631860e-01 3.197293438e-01 4.90 2.313666931e-02 1.316206130e-01 3.054082690e-01 4.92 2.205263588e-02 1.257251994e-01 2.900590629e-01 4.94 2.093243247e-02 1.196150483e-01 2.739200803e-01 4.96 1.980150712e-02 1.133355808e-01 2.572223585e-01 4.98 1.867311787e-02 1.069374935e-01 2.401888649e-01 5.00 1.756329056e-02 1.004729685e-01 2.230307713e-01 5.02 1.648880911e-02 9.399357537e-02 2.059468740e-01 5.04 1.546433746e-02 8.754889632e-02 1.891212435e-01 5.06 1.450058367e-02 8.119601029e-02 1.727214929e-01 5.08 1.360334923e-02 7.499393644e-02 1.568982157e-01 5.10 1.277332736e-02 6.899541898e-02 1.417832551e-01 5.12 1.200633026e-02 6.324673750e-02 1.274893834e-01 5.14 1.129395979e-02 5.778686101e-02 1.141082793e-01 5.16 1.062433502e-02 5.264745145e-02 1.017105611e-01 5.18 9.983039588e-03 4.785209336e-02 9.034407296e-02 5.20 9.354326666e-03 4.341624412e-02 8.003390519e-02 5.22 8.730785243e-03 3.934556386e-02 7.077862463e-02 5.24 8.114420194e-03 3.563145116e-02 6.254045344e-02 5.26 7.507415294e-03 3.225756459e-02 5.526276430e-02 5.28 6.911882422e-03 2.920226516e-02 4.887624882e-02 5.30 6.329802475e-03 2.643847186e-02 4.329869540e-02 5.32 5.763093313e-03 2.393461243e-02 3.843725392e-02 5.34 5.213607261e-03 2.165579836e-02 3.419147608e-02 5.36 4.683148313e-03 1.956579588e-02 3.045818214e-02 5.38 4.173530718e-03 1.762952194e-02 2.713746090e-02 5.40 3.686631604e-03 1.581572228e-02 2.413891855e-02 5.42 3.224429013e-03 1.409943957e-02 2.138722604e-02 5.44 2.789041406e-03 1.246394565e-02 1.882618260e-02 5.46 2.382771524e-03 1.090198775e-02 1.642091645e-02 5.48 2.008085644e-03 9.415927623e-03 1.415762725e-02 5.50 1.667652932e-03 8.017239312e-03 1.204180861e-02 5.52 1.364277894e-03 6.725039462e-03 1.009474217e-02 5.54 1.099310020e-03 5.555155450e-03 8.335817894e-03 5.56 8.705968832e-04 4.506556661e-03 6.761099191e-03 5.58 6.755794825e-04 3.577759064e-03 5.367132750e-03 5.60 5.117026888e-04 2.767984684e-03 4.152160580e-03 5.62 3.764156722e-04 2.075979103e-03 3.114032910e-03 5.64 2.671029074e-04 1.498924343e-03 2.248407391e-03 5.66 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