# 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 = CuFe3 # 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 2024-11-27 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 -6.855970175e+02 nan nan 0.96 -6.408293203e+02 nan nan 0.98 -6.010072314e+02 nan nan 1.00 -5.646831824e+02 nan nan 1.02 -5.310245842e+02 nan nan 1.04 -5.000094108e+02 -6.586525662e+02 nan 1.06 -4.710916813e+02 -6.212683684e+02 -6.785195696e+02 1.08 -4.430102752e+02 -5.866228124e+02 -6.396745844e+02 1.10 -4.155315109e+02 -5.541513636e+02 -6.034707675e+02 1.12 -3.891604042e+02 -5.235046567e+02 -5.694725406e+02 1.14 -3.645407715e+02 -4.944764595e+02 -5.373576561e+02 1.16 -3.415569221e+02 -4.667623883e+02 -5.070461688e+02 1.18 -3.205615049e+02 -4.400598124e+02 -4.785737243e+02 1.20 -3.018542960e+02 -4.142405619e+02 -4.520465225e+02 1.22 -2.850050837e+02 -3.894907200e+02 -4.274752987e+02 1.24 -2.690682312e+02 -3.663289865e+02 -4.046567521e+02 1.26 -2.534718814e+02 -3.452460361e+02 -3.833999456e+02 1.28 -2.378587568e+02 -3.262026952e+02 -3.634847392e+02 1.30 -2.223592780e+02 -3.088898200e+02 -3.447627290e+02 1.32 -2.074205360e+02 -2.930118956e+02 -3.270867384e+02 1.34 -1.931644619e+02 -2.783235567e+02 -3.103328018e+02 1.36 -1.796306150e+02 -2.645073365e+02 -2.943213561e+02 1.38 -1.671827120e+02 -2.512524643e+02 -2.790114534e+02 1.40 -1.556161572e+02 -2.382681139e+02 -2.643896946e+02 1.42 -1.447287382e+02 -2.255338301e+02 -2.504417228e+02 1.44 -1.342009241e+02 -2.130338805e+02 -2.371393250e+02 1.46 -1.241618973e+02 -2.007338626e+02 -2.242852087e+02 1.48 -1.146218401e+02 -1.885855483e+02 -2.117804111e+02 1.50 -1.057345060e+02 -1.765787796e+02 -1.996813129e+02 1.52 -9.744357341e+01 -1.647320158e+02 -1.880979800e+02 1.54 -8.950251210e+01 -1.530948237e+02 -1.770848023e+02 1.56 -8.197400451e+01 -1.417551561e+02 -1.665614308e+02 1.58 -7.482281475e+01 -1.308757282e+02 -1.564338169e+02 1.60 -6.805055489e+01 -1.206201983e+02 -1.466106972e+02 1.62 -6.154466357e+01 -1.110458055e+02 -1.369876531e+02 1.64 -5.498898151e+01 -1.021091303e+02 -1.274879830e+02 1.66 -4.842728415e+01 -9.370747256e+01 -1.181155855e+02 1.68 -4.165408127e+01 -8.583534371e+01 -1.088866492e+02 1.70 -3.485591136e+01 -7.839272441e+01 -9.987355285e+01 1.72 -2.817684390e+01 -7.129389126e+01 -9.113657817e+01 1.74 -2.176486573e+01 -6.446387461e+01 -8.271837203e+01 1.76 -1.579114471e+01 -5.787727265e+01 -7.470626746e+01 1.78 -1.101666620e+01 -5.154543857e+01 -6.711912665e+01 1.80 -7.680210568e+00 -4.549147116e+01 -5.997835616e+01 1.82 -5.473079974e+00 -3.974289781e+01 -5.331829473e+01 1.84 -4.034846352e+00 -3.429778002e+01 -4.717796605e+01 1.86 -3.144494220e+00 -2.915061069e+01 -4.152810344e+01 1.88 -2.631190098e+00 -2.428037672e+01 -3.629640554e+01 1.90 -2.373471849e+00 -1.969018100e+01 -3.139421399e+01 1.92 -2.282784016e+00 -1.547025605e+01 -2.679400598e+01 1.94 -2.298230495e+00 -1.195934651e+01 -2.245121713e+01 1.96 -2.388941001e+00 -9.159577070e+00 -1.833700710e+01 1.98 -2.525424704e+00 -7.020917406e+00 -1.469170614e+01 2.00 -2.686158546e+00 -5.447082590e+00 -1.159242921e+01 2.02 -2.851921980e+00 -4.326173481e+00 -8.952990203e+00 2.04 -3.006149762e+00 -3.566973228e+00 -6.755996622e+00 2.06 -3.143669084e+00 -3.097873766e+00 -5.174434961e+00 2.08 -3.264850159e+00 -2.848079239e+00 -4.134233055e+00 2.10 -3.371913224e+00 -2.749892004e+00 -3.480266937e+00 2.12 -3.465439787e+00 -2.746505342e+00 -3.092240659e+00 2.14 -3.556618796e+00 -2.802545314e+00 -2.888884218e+00 2.16 -3.630780454e+00 -2.893982885e+00 -2.814627373e+00 2.18 -3.692966716e+00 -3.005832509e+00 -2.832055687e+00 2.20 -3.752525448e+00 -3.125608808e+00 -2.909522606e+00 2.22 -3.799383942e+00 -3.243540869e+00 -3.019647950e+00 2.24 -3.848722116e+00 -3.355357094e+00 -3.142499643e+00 2.26 -3.888984858e+00 -3.461136948e+00 -3.261980545e+00 2.28 -3.923608170e+00 -3.562414656e+00 -3.401077944e+00 2.30 -3.951284548e+00 -3.659972236e+00 -3.516055006e+00 2.32 -3.970495274e+00 -3.751119824e+00 -3.622486394e+00 2.34 -3.979485880e+00 -3.849880158e+00 -3.720323837e+00 2.36 -3.976796681e+00 -3.925611081e+00 -3.809545514e+00 2.38 -3.961418829e+00 -3.984045418e+00 -3.889601043e+00 2.40 -3.932730106e+00 -4.041494512e+00 -3.959662777e+00 2.42 -3.891234916e+00 -4.074872009e+00 -4.018099653e+00 2.44 -3.838418363e+00 -4.094148159e+00 -4.063220738e+00 2.46 -3.776607217e+00 -4.100221983e+00 -4.100599772e+00 2.48 -3.708601399e+00 -4.093953567e+00 -4.125758181e+00 2.50 -3.636898738e+00 -4.077165632e+00 -4.144386977e+00 2.52 -3.563187494e+00 -4.052002464e+00 -4.158436710e+00 2.54 -3.488392525e+00 -4.020045483e+00 -4.168332674e+00 2.56 -3.416010319e+00 -3.982708421e+00 -4.173420000e+00 2.58 -3.344709309e+00 -3.941190661e+00 -4.171836811e+00 2.60 -3.277635365e+00 -3.898784768e+00 -4.161546622e+00 2.62 -3.222578141e+00 -3.853357642e+00 -4.141879906e+00 2.64 -3.174839461e+00 -3.807043441e+00 -4.112268581e+00 2.66 -3.139337400e+00 -3.760650864e+00 -4.072189452e+00 2.68 -3.117933426e+00 -3.714567552e+00 -4.021290598e+00 2.70 -3.118178448e+00 -3.668885442e+00 -3.978222157e+00 2.72 -3.132129038e+00 -3.623596823e+00 -3.918465316e+00 2.74 -3.142246821e+00 -3.578710090e+00 -3.852953742e+00 2.76 -3.114409832e+00 -3.534305610e+00 -3.782883531e+00 2.78 -3.018738272e+00 -3.490505081e+00 -3.709923606e+00 2.80 -2.830055545e+00 -3.447171745e+00 -3.635691012e+00 2.82 -2.529471940e+00 -3.403948164e+00 -3.561754627e+00 2.84 -2.108238772e+00 -3.360367216e+00 -3.489565392e+00 2.86 -1.571957759e+00 -3.316279176e+00 -3.420506729e+00 2.88 -9.620359118e-01 -3.271945715e+00 -3.355901882e+00 2.90 -3.508029456e-01 -3.228127809e+00 -3.296997382e+00 2.92 2.110431710e-01 -3.185977148e+00 -3.244951791e+00 2.94 6.998968615e-01 -3.147032468e+00 -3.200824958e+00 2.96 1.113781308e+00 -3.112851710e+00 -3.165533340e+00 2.98 1.463695881e+00 -3.084632553e+00 -3.139768215e+00 3.00 1.769275915e+00 -3.064089876e+00 -3.127641396e+00 3.02 2.040360362e+00 -3.045570035e+00 -3.129632852e+00 3.04 2.283655525e+00 -3.016011315e+00 -3.140531629e+00 3.06 2.504002563e+00 -2.967021452e+00 -3.155614141e+00 3.08 2.700992015e+00 -2.888543277e+00 -3.161333387e+00 3.10 2.873059507e+00 -2.770395015e+00 -3.144894590e+00 3.12 3.019443848e+00 -2.602454535e+00 -3.095413105e+00 3.14 3.141198970e+00 -2.391799027e+00 -3.005275274e+00 3.16 3.241112812e+00 -2.109020906e+00 -2.870596430e+00 3.18 3.323061353e+00 -1.756164905e+00 -2.691116336e+00 3.20 3.391226005e+00 -1.332895104e+00 -2.468945584e+00 3.22 3.445508185e+00 -8.576437964e-01 -2.206896438e+00 3.24 3.491384274e+00 -3.524613691e-01 -1.908203509e+00 3.26 3.529875544e+00 1.612551630e-01 -1.576252098e+00 3.28 3.562387866e+00 6.603307793e-01 -1.217496882e+00 3.30 3.589945922e+00 1.124326970e+00 -8.437962394e-01 3.32 3.613262073e+00 1.539269264e+00 -4.650628989e-01 3.34 3.635545041e+00 1.898642631e+00 -8.884681884e-02 3.36 3.654302648e+00 2.202678200e+00 2.791922425e-01 3.38 3.671007499e+00 2.456440388e+00 6.349018834e-01 3.40 3.685835124e+00 2.667549579e+00 9.753068673e-01 3.42 3.698806675e+00 2.844018453e+00 1.298411727e+00 3.44 3.709828497e+00 2.992668414e+00 1.603003466e+00 3.46 3.718797497e+00 3.118540195e+00 1.888465168e+00 3.48 3.721266372e+00 3.224986621e+00 2.138366982e+00 3.50 3.723943034e+00 3.314090794e+00 2.377121450e+00 3.52 3.724102327e+00 3.387161084e+00 2.594867108e+00 3.54 3.721722901e+00 3.445154555e+00 2.791899858e+00 3.56 3.716764632e+00 3.488962792e+00 2.968572924e+00 3.58 3.709167501e+00 3.519538363e+00 3.125229657e+00 3.60 3.698849483e+00 3.537913176e+00 3.262151096e+00 3.62 3.685704809e+00 3.545204201e+00 3.379519186e+00 3.64 3.669601222e+00 3.542623656e+00 3.477398216e+00 3.66 3.650377726e+00 3.531494219e+00 3.555739099e+00 3.68 3.627839522e+00 3.490993866e+00 3.614428676e+00 3.70 3.601758305e+00 3.452380527e+00 3.653384627e+00 3.72 3.571973469e+00 3.403843244e+00 3.672749926e+00 3.74 3.538420507e+00 3.345894670e+00 3.673107342e+00 3.76 3.501034524e+00 3.279107070e+00 3.655662990e+00 3.78 3.459745759e+00 3.204123011e+00 3.622383957e+00 3.80 3.414477775e+00 3.121661225e+00 3.576022745e+00 3.82 3.365145074e+00 3.032519062e+00 3.519965198e+00 3.84 3.311653111e+00 2.937570245e+00 3.457880371e+00 3.86 3.253893168e+00 2.837766067e+00 3.393254817e+00 3.88 3.191716882e+00 2.734185650e+00 3.329140111e+00 3.90 3.124920032e+00 2.627971482e+00 3.267737581e+00 3.92 3.053212602e+00 2.520274976e+00 3.210138569e+00 3.94 2.976264241e+00 2.412400847e+00 3.156453959e+00 3.96 2.893712788e+00 2.326312721e+00 3.106054142e+00 3.98 2.805161047e+00 2.308310044e+00 3.057910597e+00 4.00 2.710172798e+00 2.386324625e+00 3.010918075e+00 4.02 2.608270796e+00 2.569978240e+00 2.964131063e+00 4.04 2.498934153e+00 2.854632558e+00 2.916896056e+00 4.06 2.381574282e+00 3.225002675e+00 2.868895580e+00 4.08 2.255408169e+00 3.658355047e+00 2.820126549e+00 4.10 2.119532353e+00 4.127326869e+00 2.770833472e+00 4.12 1.972978168e+00 4.602380956e+00 2.721411942e+00 4.14 1.814732754e+00 5.053894035e+00 2.672308987e+00 4.16 1.643768006e+00 5.453956909e+00 2.623981381e+00 4.18 1.459090188e+00 5.777900978e+00 2.576891419e+00 4.20 1.259813686e+00 6.005517403e+00 2.531507227e+00 4.22 1.045268000e+00 6.122017068e+00 2.488317600e+00 4.24 8.151319796e-01 6.118725068e+00 2.447813942e+00 4.26 5.696337969e-01 5.993488631e+00 2.380186796e+00 4.28 3.100930100e-01 5.750871823e+00 2.332837815e+00 4.30 3.911264286e-02 5.402033944e+00 2.285936506e+00 4.32 -2.243742267e-01 4.964349723e+00 2.239487540e+00 4.34 -3.873828880e-01 4.460682769e+00 2.193483861e+00 4.36 -3.591160395e-01 3.918306200e+00 2.147909329e+00 4.38 -9.329713485e-02 3.367415715e+00 2.102736728e+00 4.40 4.011579452e-01 2.839185028e+00 2.057930952e+00 4.42 1.061102985e+00 2.363337960e+00 2.013446288e+00 4.44 1.783611858e+00 1.965249367e+00 1.969230062e+00 4.46 2.450888074e+00 1.662654822e+00 1.925221003e+00 4.48 2.958214478e+00 1.462167784e+00 1.881349819e+00 4.50 3.236106094e+00 1.355964283e+00 1.837540751e+00 4.52 3.260588824e+00 1.319201880e+00 1.793709710e+00 4.54 3.050474351e+00 1.309352960e+00 1.749790568e+00 4.56 2.655153536e+00 1.293058334e+00 1.705815836e+00 4.58 2.140089063e+00 1.267129979e+00 1.661840418e+00 4.60 1.573384911e+00 1.231250070e+00 1.617920533e+00 4.62 1.016289436e+00 1.185712753e+00 1.574111390e+00 4.64 5.179478892e-01 1.131467571e+00 1.530466994e+00 4.66 1.134805695e-01 1.070088620e+00 1.487041178e+00 4.68 -1.758181074e-01 1.003649153e+00 1.443887831e+00 4.70 -3.426079875e-01 9.345100932e-01 1.401058793e+00 4.72 -3.933515566e-01 8.650564341e-01 1.358606073e+00 4.74 -3.462601294e-01 7.974118202e-01 1.316581186e+00 4.76 -2.284006518e-01 7.346790223e-01 1.275031728e+00 4.78 -7.179438860e-02 6.837202491e-01 1.233972352e+00 4.80 9.155906424e-02 6.469414860e-01 1.193381647e+00 4.82 2.428789615e-01 6.230872705e-01 1.153235748e+00 4.84 3.793655381e-01 6.094731221e-01 1.113510712e+00 4.86 4.997591791e-01 6.033012419e-01 1.074180678e+00 4.88 6.036161554e-01 6.022435081e-01 1.035218161e+00 4.90 6.541660019e-01 6.045541000e-01 9.965951593e-01 4.92 7.118578536e-01 6.089510449e-01 9.582829892e-01 4.94 7.527863906e-01 6.144223222e-01 9.202515837e-01 4.96 7.788295341e-01 6.200452212e-01 8.824695896e-01 4.98 7.921495061e-01 6.248573077e-01 8.449075908e-01 5.00 7.949794115e-01 6.277976457e-01 8.075342663e-01 5.02 7.894527106e-01 6.277178362e-01 7.703198629e-01 5.04 7.774753831e-01 6.234581443e-01 7.332377946e-01 5.06 7.606350410e-01 6.139717098e-01 6.962630880e-01 5.08 7.401611091e-01 5.984361961e-01 6.593760981e-01 5.10 7.169200211e-01 5.763434303e-01 6.225648859e-01 5.12 6.914420378e-01 5.475774533e-01 5.858262550e-01 5.14 6.639693850e-01 5.124744099e-01 5.491698496e-01 5.16 6.345212422e-01 4.718513106e-01 5.126213917e-01 5.18 6.029641320e-01 4.269952383e-01 4.762267748e-01 5.20 5.690907124e-01 4.006172172e-01 4.400563330e-01 5.22 5.327076862e-01 3.566784931e-01 4.042057103e-01 5.24 4.937303390e-01 3.131080862e-01 3.687770971e-01 5.26 4.521602869e-01 2.712892745e-01 3.339004604e-01 5.28 4.080712614e-01 2.323462304e-01 2.997427108e-01 5.30 3.616103079e-01 1.970624576e-01 2.665069030e-01 5.32 3.129932672e-01 1.658451182e-01 2.344302606e-01 5.34 2.624931402e-01 1.387404699e-01 2.037745605e-01 5.36 2.104148145e-01 1.154989178e-01 1.748120355e-01 5.38 2.061710212e-01 9.568066454e-02 1.478146363e-01 5.40 1.696159320e-01 7.876828532e-02 1.230271411e-01 5.42 1.361895140e-01 6.427316934e-02 1.006533979e-01 5.44 1.063701171e-01 5.180059181e-02 8.083238115e-02 5.46 8.047674441e-02 4.107321342e-02 6.362486884e-02 5.48 5.862857959e-02 3.191529889e-02 4.899384319e-02 5.50 4.078339191e-02 2.421160441e-02 3.682839478e-02 5.52 2.675662124e-02 1.786253702e-02 2.695896759e-02 5.54 1.619413979e-02 1.276036325e-02 1.915322327e-02 5.56 8.633681976e-03 8.777107277e-03 1.316015328e-02 5.58 3.557693713e-03 5.803511642e-03 8.706781780e-03 5.60 4.392899127e-04 3.674967540e-03 5.513963302e-03 5.62 -1.220360400e-03 2.212134707e-03 3.316199982e-03 5.64 -1.866073991e-03 1.252304101e-03 1.874424708e-03 5.66 -1.872800507e-03 6.562101327e-04 9.805521415e-04 5.68 -1.537655565e-03 3.106018280e-04 4.634844622e-04 5.70 -1.079220100e-03 1.284618223e-04 1.915428802e-04 5.72 -6.430459427e-04 4.378610671e-05 6.528188594e-05 5.74 -3.098219756e-04 1.096351108e-05 1.635488792e-05 5.76 -1.062670419e-04 1.808374309e-06 2.702060633e-06 5.78 -1.768755723e-05 -6.189848980e-09 -9.572707083e-09 5.80 -7.473078360e-10 1.762398237e-07 2.643597360e-07 5.82 5.682424420e-06 -1.220022680e-08 -1.833008111e-08 5.84 6.340378063e-05 -8.842884479e-08 -1.363407322e-07 5.86 2.370460949e-04 6.879841817e-08 5.170628701e-08 5.88 5.905155153e-04 3.144402277e-07 1.540292343e-07 5.90 1.187729121e-03 1.059330791e-06 3.170599900e-07 5.92 2.092799285e-03 2.848243348e-06 3.845876328e-07 5.94 3.369742177e-03 6.936110031e-06 5.487209051e-07 5.96 5.082796307e-03 1.535200478e-05 1.289710315e-06 5.98 7.296131173e-03 3.036631673e-05 2.576975728e-06 6.00 4.028561909e-03 3.996340610e-04 6.308230915e-06