# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CrCu3 # 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 -3.944639070e+02 nan nan 0.96 -3.702141009e+02 nan nan 0.98 -3.467508431e+02 nan nan 1.00 -3.244666974e+02 nan nan 1.02 -3.034946505e+02 nan nan 1.04 -2.837141999e+02 -3.797855045e+02 nan 1.06 -2.653469044e+02 -3.585754397e+02 -3.932956764e+02 1.08 -2.491121201e+02 -3.385060149e+02 -3.707924446e+02 1.10 -2.339723123e+02 -3.194058957e+02 -3.478251648e+02 1.12 -2.199350343e+02 -3.001879841e+02 -3.255649712e+02 1.14 -2.065518521e+02 -2.807023492e+02 -3.050296293e+02 1.16 -1.951092971e+02 -2.621846331e+02 -2.867394450e+02 1.18 -1.847042860e+02 -2.450041873e+02 -2.703768135e+02 1.20 -1.748400730e+02 -2.306261429e+02 -2.560299054e+02 1.22 -1.646549664e+02 -2.192275562e+02 -2.440146034e+02 1.24 -1.545407787e+02 -2.091148818e+02 -2.329472341e+02 1.26 -1.445273541e+02 -1.988551743e+02 -2.222288727e+02 1.28 -1.350518809e+02 -1.894723542e+02 -2.111291382e+02 1.30 -1.263675255e+02 -1.801933934e+02 -1.997452378e+02 1.32 -1.180349027e+02 -1.708849732e+02 -1.887082146e+02 1.34 -1.095869640e+02 -1.611099493e+02 -1.777039884e+02 1.36 -1.015411875e+02 -1.516708760e+02 -1.673718384e+02 1.38 -9.356941778e+01 -1.428296652e+02 -1.579341153e+02 1.40 -8.547255006e+01 -1.353225350e+02 -1.490316255e+02 1.42 -7.739473633e+01 -1.282275320e+02 -1.406559922e+02 1.44 -6.983431742e+01 -1.209585553e+02 -1.327680147e+02 1.46 -6.304468733e+01 -1.137810926e+02 -1.260029790e+02 1.48 -5.639068389e+01 -1.062620132e+02 -1.200333438e+02 1.50 -4.943646770e+01 -9.887304873e+01 -1.142897611e+02 1.52 -4.204144948e+01 -9.187027029e+01 -1.079372453e+02 1.54 -3.498717865e+01 -8.521087352e+01 -1.005451986e+02 1.56 -2.821473410e+01 -7.856702757e+01 -9.282924736e+01 1.58 -2.194256179e+01 -7.155881224e+01 -8.487037970e+01 1.60 -1.597750510e+01 -6.373546894e+01 -7.709047762e+01 1.62 -1.039306991e+01 -5.496118767e+01 -6.952899084e+01 1.64 -6.371519494e+00 -4.582514179e+01 -6.209838741e+01 1.66 -3.548164792e+00 -3.717541042e+01 -5.471314632e+01 1.68 -1.541948561e+00 -2.905101566e+01 -4.812052260e+01 1.70 -3.190344410e-01 -2.166158520e+01 -4.152555280e+01 1.72 2.358207415e-01 -1.504608075e+01 -3.521081879e+01 1.74 3.804903596e-01 -9.505775565e+00 -2.931605720e+01 1.76 3.006155959e-01 -5.450679131e+00 -2.368946987e+01 1.78 9.091074636e-02 -2.896562277e+00 -1.839936891e+01 1.80 -1.757652031e-01 -1.320319049e+00 -1.336431445e+01 1.82 -4.527889162e-01 -3.227707926e-01 -8.750241506e+00 1.84 -7.297732906e-01 2.746156538e-01 -4.876173499e+00 1.86 -1.013225394e+00 5.867737585e-01 -2.219540619e+00 1.88 -1.311057698e+00 6.738138196e-01 -5.489737700e-01 1.90 -1.609592597e+00 6.063869988e-01 3.466396304e-01 1.92 -1.893304407e+00 4.477406826e-01 7.759479419e-01 1.94 -2.149057694e+00 2.385390990e-01 8.966449135e-01 1.96 -2.386253354e+00 -2.610948544e-03 8.219804544e-01 1.98 -2.576142313e+00 -2.677642491e-01 6.229398205e-01 2.00 -2.729089912e+00 -5.609484669e-01 3.358328941e-01 2.02 -2.850010107e+00 -8.799576954e-01 -3.913995585e-03 2.04 -2.945078931e+00 -1.207753524e+00 -3.357259964e-01 2.06 -3.024190600e+00 -1.543549352e+00 -6.413575964e-01 2.08 -3.093118515e+00 -1.877779097e+00 -9.116340806e-01 2.10 -3.153402209e+00 -2.196127461e+00 -1.158417787e+00 2.12 -3.205803364e+00 -2.480615808e+00 -1.398696328e+00 2.14 -3.257818662e+00 -2.735973384e+00 -1.644806445e+00 2.16 -3.303449896e+00 -2.931356168e+00 -1.888769364e+00 2.18 -3.346408848e+00 -3.080393275e+00 -2.125542692e+00 2.20 -3.390969639e+00 -3.193290172e+00 -2.346414939e+00 2.22 -3.429596821e+00 -3.280092147e+00 -2.545454789e+00 2.24 -3.464287711e+00 -3.347230539e+00 -2.721880595e+00 2.26 -3.494172879e+00 -3.395884257e+00 -2.876578274e+00 2.28 -3.518206320e+00 -3.425846374e+00 -3.034929053e+00 2.30 -3.535387229e+00 -3.443500849e+00 -3.167452628e+00 2.32 -3.545338608e+00 -3.457728684e+00 -3.285971059e+00 2.34 -3.548145482e+00 -3.482206769e+00 -3.390223872e+00 2.36 -3.544270722e+00 -3.501788797e+00 -3.479848073e+00 2.38 -3.534228893e+00 -3.521136121e+00 -3.554290939e+00 2.40 -3.518272556e+00 -3.544242093e+00 -3.612689466e+00 2.42 -3.496464138e+00 -3.560330494e+00 -3.654276197e+00 2.44 -3.468959253e+00 -3.571926145e+00 -3.679702436e+00 2.46 -3.436327660e+00 -3.578683807e+00 -3.693742360e+00 2.48 -3.399572074e+00 -3.580068517e+00 -3.699211379e+00 2.50 -3.359895956e+00 -3.576499232e+00 -3.701243377e+00 2.52 -3.318284426e+00 -3.568740751e+00 -3.701816360e+00 2.54 -3.275255206e+00 -3.557165579e+00 -3.700667630e+00 2.56 -3.233403560e+00 -3.542192169e+00 -3.696812499e+00 2.58 -3.188233722e+00 -3.524305199e+00 -3.689115087e+00 2.60 -3.138997054e+00 -3.505352466e+00 -3.676406778e+00 2.62 -3.086789165e+00 -3.484642309e+00 -3.658439143e+00 2.64 -3.030536316e+00 -3.463387501e+00 -3.635518535e+00 2.66 -2.971682615e+00 -3.442072018e+00 -3.607906392e+00 2.68 -2.910289925e+00 -3.420753267e+00 -3.575680065e+00 2.70 -2.852510981e+00 -3.399185363e+00 -3.546590376e+00 2.72 -2.790684491e+00 -3.376982388e+00 -3.510724150e+00 2.74 -2.728701393e+00 -3.353732571e+00 -3.472453220e+00 2.76 -2.667684427e+00 -3.329113784e+00 -3.432215534e+00 2.78 -2.609080315e+00 -3.302829073e+00 -3.390432469e+00 2.80 -2.554839898e+00 -3.274443005e+00 -3.347552261e+00 2.82 -2.506312738e+00 -3.243424669e+00 -3.304116664e+00 2.84 -2.463718600e+00 -3.209257044e+00 -3.260614618e+00 2.86 -2.426099662e+00 -3.171724213e+00 -3.217501121e+00 2.88 -2.391596385e+00 -3.131119395e+00 -3.175187344e+00 2.90 -2.358086709e+00 -3.088011393e+00 -3.134029158e+00 2.92 -2.323635664e+00 -3.042188922e+00 -3.094177292e+00 2.94 -2.286838551e+00 -2.992920063e+00 -3.055655314e+00 2.96 -2.246937282e+00 -2.939409855e+00 -3.018614180e+00 2.98 -2.203610067e+00 -2.881102993e+00 -2.983171329e+00 3.00 -2.159105322e+00 -2.819272263e+00 -2.950466132e+00 3.02 -2.112583917e+00 -2.754824489e+00 -2.920618180e+00 3.04 -2.063558788e+00 -2.685328098e+00 -2.891148421e+00 3.06 -2.013534073e+00 -2.612897097e+00 -2.862897704e+00 3.08 -1.963028561e+00 -2.538541505e+00 -2.834859643e+00 3.10 -1.912354376e+00 -2.463181572e+00 -2.805259888e+00 3.12 -1.861612404e+00 -2.387567702e+00 -2.771911245e+00 3.14 -1.810698133e+00 -2.330163367e+00 -2.732499303e+00 3.16 -1.759304846e+00 -2.268548808e+00 -2.684959472e+00 3.18 -1.707004384e+00 -2.213113794e+00 -2.627906026e+00 3.20 -1.653159755e+00 -2.164339795e+00 -2.560944599e+00 3.22 -1.614926265e+00 -2.121953334e+00 -2.484810205e+00 3.24 -1.566951354e+00 -2.085051007e+00 -2.401509804e+00 3.26 -1.519084320e+00 -2.052208949e+00 -2.313677325e+00 3.28 -1.471136223e+00 -2.021624795e+00 -2.223961416e+00 3.30 -1.422916563e+00 -1.991337424e+00 -2.134588791e+00 3.32 -1.374233346e+00 -1.959501882e+00 -2.047135124e+00 3.34 -1.328393913e+00 -1.924668411e+00 -1.962501812e+00 3.36 -1.280245578e+00 -1.886053746e+00 -1.881045524e+00 3.38 -1.231722136e+00 -1.843627329e+00 -1.802785324e+00 3.40 -1.182723741e+00 -1.797961649e+00 -1.727538049e+00 3.42 -1.133150173e+00 -1.749995353e+00 -1.654983169e+00 3.44 -1.082912663e+00 -1.700843708e+00 -1.584690607e+00 3.46 -1.031971389e+00 -1.651574359e+00 -1.516137664e+00 3.48 -9.794563348e-01 -1.603033926e+00 -1.478493136e+00 3.50 -9.268112239e-01 -1.555758603e+00 -1.428162406e+00 3.52 -8.735455646e-01 -1.509961736e+00 -1.382934206e+00 3.54 -8.197364836e-01 -1.465578488e+00 -1.342808370e+00 3.56 -7.654672148e-01 -1.422345099e+00 -1.307737590e+00 3.58 -7.108272354e-01 -1.379895779e+00 -1.277626745e+00 3.60 -6.559126344e-01 -1.337829776e+00 -1.252329570e+00 3.62 -6.008260228e-01 -1.295725925e+00 -1.231642651e+00 3.64 -5.456779703e-01 -1.253153237e+00 -1.215302812e+00 3.66 -4.905910151e-01 -1.209705102e+00 -1.202990678e+00 3.68 -4.356952238e-01 -1.176984956e+00 -1.194299465e+00 3.70 -3.811256853e-01 -1.137420938e+00 -1.188698985e+00 3.72 -3.269947506e-01 -1.097994198e+00 -1.185489384e+00 3.74 -2.733866905e-01 -1.058609307e+00 -1.183844210e+00 3.76 -2.204988748e-01 -1.019167154e+00 -1.182833771e+00 3.78 -1.715420068e-01 -9.795650408e-01 -1.181456880e+00 3.80 -1.322355168e-01 -9.396970032e-01 -1.178694575e+00 3.82 -1.071536686e-01 -8.994536759e-01 -1.173582016e+00 3.84 -9.964116713e-02 -8.587224851e-01 -1.165287904e+00 3.86 -1.118999266e-01 -8.174016880e-01 -1.153202639e+00 3.88 -1.449513714e-01 -7.755119466e-01 -1.137125681e+00 3.90 -1.985713916e-01 -7.331416227e-01 -1.117188796e+00 3.92 -2.713228883e-01 -6.903848892e-01 -1.093731003e+00 3.94 -3.606362900e-01 -6.473295549e-01 -1.067212945e+00 3.96 -4.629147205e-01 -6.040467911e-01 -1.038153633e+00 3.98 -5.736717371e-01 -5.606095158e-01 -1.007061537e+00 4.00 -6.876238357e-01 -5.170943907e-01 -9.743770095e-01 4.02 -7.971257852e-01 -4.735820927e-01 -9.404390105e-01 4.04 -8.927213589e-01 -4.301571882e-01 -9.054734271e-01 4.06 -9.654840016e-01 -3.869079858e-01 -8.695991549e-01 4.08 -1.007548991e+00 -3.439266847e-01 -8.328453360e-01 4.10 -1.012404242e+00 -3.013091835e-01 -7.951758770e-01 4.12 -9.751894250e-01 -2.591548159e-01 -7.565173295e-01 4.14 -8.930082674e-01 -2.180565913e-01 -7.167849722e-01 4.16 -7.652055288e-01 -1.807388436e-01 -6.758927778e-01 4.18 -5.935666580e-01 -1.500039893e-01 -6.337536916e-01 4.20 -3.824048066e-01 -1.279883130e-01 -5.902864841e-01 4.22 -1.384877713e-01 -1.161518649e-01 -5.454457651e-01 4.24 1.292506471e-01 -1.152488188e-01 -4.991968747e-01 4.26 4.101886771e-01 -1.251131088e-01 -4.603137196e-01 4.28 6.923827535e-01 -1.439706724e-01 -4.151206149e-01 4.30 9.640131835e-01 -1.694134930e-01 -3.694960799e-01 4.32 1.214861499e+00 -1.988191495e-01 -3.235486192e-01 4.34 1.437112892e+00 -2.294562995e-01 -2.773898397e-01 4.36 1.625762187e+00 -2.586002254e-01 -2.311345329e-01 4.38 1.778536687e+00 -2.836543326e-01 -1.849003077e-01 4.40 1.895357659e+00 -3.022772178e-01 -1.388076795e-01 4.42 1.977520096e+00 -3.125550292e-01 -9.297812801e-02 4.44 2.026846554e+00 -3.135073661e-01 -4.845038794e-02 4.46 2.045067928e+00 -3.049169625e-01 -9.407919562e-03 4.48 2.033559138e+00 -2.871487430e-01 2.018802598e-02 4.50 1.993410475e+00 -2.611687200e-01 3.884910725e-02 4.52 1.925724244e+00 -2.285369181e-01 4.607575790e-02 4.54 1.832003671e+00 -1.914826862e-01 4.178502371e-02 4.56 1.714478160e+00 -1.526470219e-01 2.623710416e-02 4.58 1.576324216e+00 -1.146840509e-01 -2.433595459e-05 4.60 1.421762151e+00 -8.000035426e-02 -3.620489137e-02 4.62 1.256005013e+00 -5.054268668e-02 -8.129238549e-02 4.64 1.085042488e+00 -2.764830112e-02 -1.340908809e-01 4.66 9.152888782e-01 -1.198150110e-02 -1.932531879e-01 4.68 7.533420296e-01 -3.565685167e-03 -2.573130416e-01 4.70 6.053348197e-01 -1.895243903e-03 -3.247174645e-01 4.72 4.759160867e-01 -6.095165059e-03 -3.938584999e-01 4.74 3.678482198e-01 -1.508633593e-02 -4.631030244e-01 4.76 2.818650128e-01 -2.772545927e-02 -5.308231377e-01 4.78 2.168124689e-01 -4.288958519e-02 -5.954102665e-01 4.80 1.700597557e-01 -5.952096847e-02 -6.553056470e-01 4.82 1.381002768e-01 -7.664278201e-02 -7.090399230e-01 4.84 1.172098817e-01 -9.336662272e-02 -7.552610902e-01 4.86 1.040037759e-01 -1.088872714e-01 -7.927613623e-01 4.88 9.577979111e-02 -1.224794105e-01 -8.205003828e-01 4.90 8.872277880e-02 -1.335021682e-01 -8.376306804e-01 4.92 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