# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Mendelev-M-I--Fe-Ni-Cr # implementation = 2019--Mendelev-M-I--Fe-Ni-Cr--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 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 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 1.101326967e+04 nan nan 0.96 1.011941514e+04 nan nan 0.98 9.298542894e+03 nan nan 1.00 8.543416775e+03 nan nan 1.02 7.847580538e+03 nan nan 1.04 7.205432010e+03 1.041196592e+04 nan 1.06 6.611991224e+03 9.635034603e+03 1.080733756e+04 1.08 6.062776477e+03 8.916036000e+03 1.002217782e+04 1.10 5.553788650e+03 8.249605078e+03 9.294177875e+03 1.12 5.081455302e+03 7.630929981e+03 8.618274301e+03 1.14 4.642686752e+03 7.055798337e+03 7.989915901e+03 1.16 4.234593614e+03 6.520523790e+03 7.405097905e+03 1.18 3.854529279e+03 6.021733363e+03 6.860371490e+03 1.20 3.500074435e+03 5.556421474e+03 6.352394648e+03 1.22 3.169115667e+03 5.121912499e+03 5.878104898e+03 1.24 2.859750282e+03 4.715782244e+03 5.434743668e+03 1.26 2.570278082e+03 4.335791142e+03 5.019791066e+03 1.28 2.299206429e+03 3.979849946e+03 4.631000202e+03 1.30 2.045171428e+03 3.646065157e+03 4.266362300e+03 1.32 1.806887676e+03 3.332754326e+03 3.924109899e+03 1.34 1.583144078e+03 3.038407492e+03 3.602604253e+03 1.36 1.372848314e+03 2.761657365e+03 3.300289737e+03 1.38 1.175030727e+03 2.501247645e+03 3.015762879e+03 1.40 9.888114600e+02 2.256033510e+03 2.747760991e+03 1.42 8.133738174e+02 2.024924317e+03 2.495135381e+03 1.44 6.479525606e+02 1.806909343e+03 2.256844334e+03 1.46 5.032971065e+02 1.601085922e+03 2.031918503e+03 1.48 3.904796049e+02 1.406646572e+03 1.819453512e+03 1.50 3.026180827e+02 1.222855380e+03 1.618620381e+03 1.52 2.342398642e+02 1.049031083e+03 1.428648628e+03 1.54 1.810726748e+02 8.845376979e+02 1.248814416e+03 1.56 1.397718676e+02 7.287759593e+02 1.078448059e+03 1.58 1.077132676e+02 5.826640218e+02 9.169317064e+02 1.60 8.287913135e+01 4.617779621e+02 7.636998375e+02 1.62 6.366605146e+01 3.656674113e+02 6.183269885e+02 1.64 4.881500605e+01 2.892732608e+02 4.932099546e+02 1.66 3.735178166e+01 2.285790013e+02 3.930440763e+02 1.68 2.852134446e+01 1.803912109e+02 3.128925314e+02 1.70 2.173421485e+01 1.421607444e+02 2.487994259e+02 1.72 1.652476442e+01 1.118451936e+02 1.975877759e+02 1.74 1.252595436e+01 8.784882086e+01 1.567058000e+02 1.76 9.448170173e+00 6.890622709e+01 1.241051743e+02 1.78 7.060099749e+00 5.397457605e+01 9.814939151e+01 1.80 5.192383417e+00 4.222028194e+01 7.753862684e+01 1.82 3.737512428e+00 3.297990910e+01 6.118759655e+01 1.84 2.582327202e+00 2.572408383e+01 4.821101101e+01 1.86 1.646718039e+00 2.002848624e+01 3.790466650e+01 1.88 8.743861082e-01 1.555009347e+01 2.971654661e+01 1.90 2.250227865e-01 1.201543567e+01 2.321232277e+01 1.92 -3.312860351e-01 9.207821987e+00 1.804872216e+01 1.94 -8.175837549e-01 6.954825235e+00 1.395224403e+01 1.96 -1.251440486e+00 5.132358475e+00 1.070190425e+01 1.98 -1.645148379e+00 3.648898018e+00 8.117039156e+00 2.00 -2.006832398e+00 2.435412603e+00 6.051830013e+00 2.02 -2.341120217e+00 1.454857343e+00 4.415063084e+00 2.04 -2.650056369e+00 6.737615227e-01 3.128429229e+00 2.06 -2.934755064e+00 4.840059698e-02 2.107094422e+00 2.08 -3.195367437e+00 -4.580358331e-01 1.285883386e+00 2.10 -3.427582274e+00 -8.775534031e-01 6.152616372e-01 2.12 -3.628313239e+00 -1.236797716e+00 5.771793413e-02 2.14 -3.803216687e+00 -1.555925951e+00 -4.156180422e-01 2.16 -3.954784518e+00 -1.848959198e+00 -8.283648495e-01 2.18 -4.079039502e+00 -2.124906299e+00 -1.199169963e+00 2.20 -4.172615437e+00 -2.388606373e+00 -1.538442459e+00 2.22 -4.235845903e+00 -2.645201271e+00 -1.856122014e+00 2.24 -4.270971024e+00 -2.896519997e+00 -2.157916745e+00 2.26 -4.281175383e+00 -3.138561317e+00 -2.442084083e+00 2.28 -4.273528219e+00 -3.365166220e+00 -2.706197130e+00 2.30 -4.257437116e+00 -3.568652926e+00 -2.947135889e+00 2.32 -4.239908363e+00 -3.747858416e+00 -3.162103798e+00 2.34 -4.222183391e+00 -3.906590662e+00 -3.348747775e+00 2.36 -4.201327551e+00 -4.043385720e+00 -3.503878002e+00 2.38 -4.173323417e+00 -4.154097280e+00 -3.627968718e+00 2.40 -4.136648960e+00 -4.236922162e+00 -3.729681257e+00 2.42 -4.092308280e+00 -4.292268609e+00 -3.817655825e+00 2.44 -4.042303029e+00 -4.321366963e+00 -3.894701798e+00 2.46 -3.987988870e+00 -4.325861760e+00 -3.961230628e+00 2.48 -3.929839517e+00 -4.310173986e+00 -4.017525171e+00 2.50 -3.867807681e+00 -4.282100418e+00 -4.063720339e+00 2.52 -3.801683634e+00 -4.251297506e+00 -4.099892495e+00 2.54 -3.731432917e+00 -4.224510481e+00 -4.127269636e+00 2.56 -3.657740089e+00 -4.202494031e+00 -4.148904576e+00 2.58 -3.582510146e+00 -4.181786749e+00 -4.168950191e+00 2.60 -3.508158358e+00 -4.158107091e+00 -4.189739602e+00 2.62 -3.435891511e+00 -4.128449333e+00 -4.209772628e+00 2.64 -3.366009344e+00 -4.091225648e+00 -4.224966831e+00 2.66 -3.298488908e+00 -4.046109490e+00 -4.230443215e+00 2.68 -3.233350333e+00 -3.993577579e+00 -4.223097918e+00 2.70 -3.170578551e+00 -3.934621754e+00 -4.201940503e+00 2.72 -3.109934078e+00 -3.870689875e+00 -4.167652040e+00 2.74 -3.051156236e+00 -3.803572038e+00 -4.122424043e+00 2.76 -2.994072470e+00 -3.735155618e+00 -4.069555028e+00 2.78 -2.938628331e+00 -3.667099393e+00 -4.013412555e+00 2.80 -2.884858201e+00 -3.600570263e+00 -3.958780319e+00 2.82 -2.832803581e+00 -3.535997802e+00 -3.908326744e+00 2.84 -2.782539273e+00 -3.473261152e+00 -3.862409045e+00 2.86 -2.734244751e+00 -3.412107378e+00 -3.820099242e+00 2.88 -2.688171700e+00 -3.352306074e+00 -3.779761903e+00 2.90 -2.644600994e+00 -3.293760686e+00 -3.739485026e+00 2.92 -2.603803522e+00 -3.236622706e+00 -3.697409564e+00 2.94 -2.566005859e+00 -3.181451067e+00 -3.651986334e+00 2.96 -2.531359854e+00 -3.129319754e+00 -3.602187664e+00 2.98 -2.499913205e+00 -3.081117304e+00 -3.547560374e+00 3.00 -2.471576155e+00 -3.036947634e+00 -3.488159804e+00 3.02 -2.446082689e+00 -2.996311020e+00 -3.424407121e+00 3.04 -2.423002141e+00 -2.958365914e+00 -3.356993340e+00 3.06 -2.401805014e+00 -2.922194692e+00 -3.286849937e+00 3.08 -2.381916622e+00 -2.886983513e+00 -3.215062380e+00 3.10 -2.362772289e+00 -2.852128600e+00 -3.142775917e+00 3.12 -2.343871201e+00 -2.817260591e+00 -3.071114513e+00 3.14 -2.324821254e+00 -2.782172387e+00 -3.001109117e+00 3.16 -2.305366052e+00 -2.746687503e+00 -2.933637662e+00 3.18 -2.285383859e+00 -2.710692564e+00 -2.869379742e+00 3.20 -2.264847089e+00 -2.674192664e+00 -2.808788095e+00 3.22 -2.243731641e+00 -2.637300306e+00 -2.752078171e+00 3.24 -2.221949932e+00 -2.600215512e+00 -2.699236235e+00 3.26 -2.199424610e+00 -2.563201848e+00 -2.650045624e+00 3.28 -2.176119150e+00 -2.526560499e+00 -2.604129929e+00 3.30 -2.152037674e+00 -2.490604251e+00 -2.561011052e+00 3.32 -2.127218690e+00 -2.455632974e+00 -2.520179243e+00 3.34 -2.101721376e+00 -2.421911936e+00 -2.481171391e+00 3.36 -2.075609578e+00 -2.389653987e+00 -2.443653012e+00 3.38 -2.048949270e+00 -2.359006408e+00 -2.407498523e+00 3.40 -2.021808378e+00 -2.330042941e+00 -2.372863411e+00 3.42 -1.994255632e+00 -2.302761237e+00 -2.340176955e+00 3.44 -1.966360271e+00 -2.277085698e+00 -2.309859988e+00 3.46 -1.938192857e+00 -2.252875430e+00 -2.282168211e+00 3.48 -1.909827182e+00 -2.229936728e+00 -2.257149486e+00 3.50 -1.881337345e+00 -2.208039274e+00 -2.234642694e+00 3.52 -1.852788621e+00 -2.186934933e+00 -2.214380731e+00 3.54 -1.824233567e+00 -2.166377784e+00 -2.196041179e+00 3.56 -1.795709619e+00 -2.146143742e+00 -2.179275146e+00 3.58 -1.767237038e+00 -2.126047860e+00 -2.163729847e+00 3.60 -1.738817314e+00 -2.105957125e+00 -2.149065707e+00 3.62 -1.710432121e+00 -2.085796308e+00 -2.134968683e+00 3.64 -1.682042951e+00 -2.065544143e+00 -2.121158492e+00 3.66 -1.653591529e+00 -2.045216838e+00 -2.107393369e+00 3.68 -1.625001150e+00 -2.024835711e+00 -2.093471941e+00 3.70 -1.596179060e+00 -2.004388104e+00 -2.079232772e+00 3.72 -1.567020022e+00 -1.983838374e+00 -2.064552078e+00 3.74 -1.537411212e+00 -1.963146724e+00 -2.049340076e+00 3.76 -1.507238593e+00 -1.942269611e+00 -2.033536389e+00 3.78 -1.476394935e+00 -1.921159385e+00 -2.017104893e+00 3.80 -1.444789620e+00 -1.899764040e+00 -2.000028334e+00 3.82 -1.412360439e+00 -1.878027132e+00 -1.982303019e+00 3.84 -1.379087521e+00 -1.855887898e+00 -1.963933833e+00 3.86 -1.345009602e+00 -1.833281616e+00 -1.944929797e+00 3.88 -1.310242809e+00 -1.810140281e+00 -1.925300333e+00 3.90 -1.275002164e+00 -1.786393621e+00 -1.905052380e+00 3.92 -1.239626006e+00 -1.761970535e+00 -1.884188423e+00 3.94 -1.204583143e+00 -1.736800989e+00 -1.862705511e+00 3.96 -1.170306344e+00 -1.710818456e+00 -1.840595246e+00 3.98 -1.137051992e+00 -1.683962950e+00 -1.817844720e+00 4.00 -1.104927426e+00 -1.656184729e+00 -1.794438307e+00 4.02 -1.073927532e+00 -1.627448735e+00 -1.770360206e+00 4.04 -1.043966111e+00 -1.597739860e+00 -1.745597556e+00 4.06 -1.014902536e+00 -1.567069094e+00 -1.720143933e+00 4.08 -9.865641591e-01 -1.535480659e+00 -1.694002974e+00 4.10 -9.587649488e-01 -1.503060200e+00 -1.667191838e+00 4.12 -9.313207890e-01 -1.469944126e+00 -1.639744191e+00 4.14 -9.040618717e-01 -1.436330190e+00 -1.611712320e+00 4.16 -8.768426014e-01 -1.402489404e+00 -1.583167985e+00 4.18 -8.495493659e-01 -1.368762543e+00 -1.554201540e+00 4.20 -8.221066163e-01 -1.335456006e+00 -1.524918832e+00 4.22 -7.944815156e-01 -1.302777029e+00 -1.495435344e+00 4.24 -7.666876142e-01 -1.270849803e+00 -1.465866990e+00 4.26 -7.387877146e-01 -1.239733645e+00 -1.436317642e+00 4.28 -7.108964081e-01 -1.209438492e+00 -1.406874792e+00 4.30 -6.831823487e-01 -1.179937953e+00 -1.377616138e+00 4.32 -6.558561781e-01 -1.151180171e+00 -1.348609524e+00 4.34 -6.291094766e-01 -1.123096689e+00 -1.319911561e+00 4.36 -6.030903560e-01 -1.095609560e+00 -1.291566413e+00 4.38 -5.779089052e-01 -1.068636896e+00 -1.263604766e+00 4.40 -5.536423390e-01 -1.042097070e+00 -1.236043039e+00 4.42 -5.303392453e-01 -1.015911745e+00 -1.208882848e+00 4.44 -5.080231258e-01 -9.900079417e-01 -1.182110771e+00 4.46 -4.866950529e-01 -9.643193030e-01 -1.155698448e+00 4.48 -4.663365334e-01 -9.387867413e-01 -1.129603060e+00 4.50 -4.469123087e-01 -9.133586253e-01 -1.103768218e+00 4.52 -4.283708995e-01 -8.879906744e-01 -1.078125313e+00 4.54 -4.106501579e-01 -8.626456846e-01 -1.052595367e+00 4.56 -3.936758028e-01 -8.372932742e-01 -1.027091424e+00 4.58 -3.773675613e-01 -8.119097220e-01 -1.001521535e+00 4.60 -3.616394816e-01 -7.864781069e-01 -9.757923884e-01 4.62 -3.464049612e-01 -7.609887848e-01 -9.498136119e-01 4.64 -3.315762790e-01 -7.354403702e-01 -9.235028185e-01 4.66 -3.170660894e-01 -7.098413069e-01 -8.967914642e-01 4.68 -3.027524748e-01 -6.842121539e-01 -8.696314909e-01 4.70 -2.886962838e-01 -6.585886361e-01 -8.420029358e-01 4.72 -2.749652461e-01 -6.330255605e-01 -8.139224460e-01 4.74 -2.616219106e-01 -6.076016850e-01 -7.854528009e-01 4.76 -2.482800011e-01 -5.824256722e-01 -7.567135258e-01 4.78 -2.347425699e-01 -5.576430138e-01 -7.278926382e-01 4.80 -2.211389864e-01 -5.334439773e-01 -6.992595522e-01 4.82 -2.076612663e-01 -5.100660293e-01 -6.711685203e-01 4.84 -1.945241365e-01 -4.877261463e-01 -6.439572508e-01 4.86 -1.821493393e-01 -4.665573789e-01 -6.178506719e-01 4.88 -1.705380910e-01 -4.466172139e-01 -5.929727647e-01 4.90 -1.595335181e-01 -4.279028604e-01 -5.693668637e-01 4.92 -1.490252788e-01 -4.103628983e-01 -5.470133361e-01 4.94 -1.389380112e-01 -3.939123759e-01 -5.258449270e-01 4.96 -1.292268700e-01 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