# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Cr # implementation = 2024--Mendelev-M-I--Ni-Al-Cr--LAMMPS--ipr1 # composition = AlCr2Ni # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 5.810871540e+07 5.810871540e+07 1.12 4.282349578e+07 4.282349578e+07 1.14 3.166601072e+07 3.166601072e+07 1.16 2.349038651e+07 2.349038651e+07 1.18 1.747800087e+07 1.747800087e+07 1.20 1.304128082e+07 1.304128082e+07 1.22 9.756657261e+06 9.756657261e+06 1.24 7.317455475e+06 7.317455475e+06 1.26 5.500752331e+06 5.500752331e+06 1.28 4.143900814e+06 4.143900814e+06 1.30 3.127792380e+06 3.127792380e+06 1.32 2.364903512e+06 2.364903512e+06 1.34 1.790719032e+06 1.790719032e+06 1.36 1.357537037e+06 1.357537037e+06 1.38 1.030038303e+06 1.030038303e+06 1.40 7.821033680e+05 7.821033680e+05 1.42 5.940424769e+05 5.940424769e+05 1.44 4.511103652e+05 4.511103652e+05 1.46 3.422540204e+05 3.422540204e+05 1.48 2.591706096e+05 2.591706096e+05 1.50 1.959326384e+05 1.959326384e+05 1.52 1.480359702e+05 1.480359702e+05 1.54 1.117553564e+05 1.117553564e+05 1.56 8.427639326e+04 8.427639326e+04 1.58 6.347017615e+04 6.347017615e+04 1.60 4.772468288e+04 4.772468288e+04 1.62 3.581807503e+04 3.581807503e+04 1.64 2.682348673e+04 2.682348673e+04 1.66 2.003740595e+04 2.003740595e+04 1.68 1.492559098e+04 1.492559098e+04 1.70 1.108218580e+04 1.108218580e+04 1.72 8.198829541e+03 8.198829541e+03 1.74 6.041261726e+03 6.041261726e+03 1.76 4.431569791e+03 4.431569791e+03 1.78 3.234694437e+03 3.234694437e+03 1.80 2.348176486e+03 2.348176486e+03 1.82 1.694331762e+03 1.694331762e+03 1.84 1.214378412e+03 1.214378412e+03 1.86 8.639546016e+02 8.639546016e+02 1.88 6.096247770e+02 6.096247770e+02 1.90 4.262555253e+02 4.262555253e+02 1.92 2.950113178e+02 2.950113178e+02 1.94 2.018270879e+02 2.018270879e+02 1.96 1.362490201e+02 1.362490201e+02 1.98 9.054795067e+01 9.054795067e+01 2.00 5.904494156e+01 5.904494156e+01 2.02 3.759297653e+01 3.759297653e+01 2.04 2.317822189e+01 2.317822189e+01 2.06 1.362638278e+01 1.362638278e+01 2.08 7.383338199e+00 7.383338199e+00 2.10 3.350666965e+00 3.350666965e+00 2.12 7.628828757e-01 7.628828757e-01 2.14 -9.032821727e-01 -9.032821727e-01 2.16 -1.997059638e+00 -1.997059638e+00 2.18 -2.745869557e+00 -2.745869557e+00 2.20 -3.292819575e+00 -3.292819575e+00 2.22 -3.723740098e+00 -3.723740098e+00 2.24 -4.086610513e+00 -4.086610513e+00 2.26 -4.405320693e+00 -4.405320693e+00 2.28 -4.689663548e+00 -4.689663548e+00 2.30 -4.943693174e+00 -4.943693174e+00 2.32 -5.169431214e+00 -5.169431214e+00 2.34 -5.366409956e+00 -5.366409956e+00 2.36 -5.531987512e+00 -5.531987512e+00 2.38 -5.663389737e+00 -5.663389737e+00 2.40 -5.759004155e+00 -5.759004155e+00 2.42 -5.819237046e+00 -5.819237046e+00 2.44 -5.846889199e+00 -5.846889199e+00 2.46 -5.847194368e+00 -5.847194368e+00 2.48 -5.826968994e+00 -5.826968994e+00 2.50 -5.794218326e+00 -5.794218326e+00 2.52 -5.757711596e+00 -5.757711596e+00 2.54 -5.725474997e+00 -5.725474997e+00 2.56 -5.702962422e+00 -5.702962422e+00 2.58 -5.693059205e+00 -5.693059205e+00 2.60 -5.696045024e+00 -5.696045024e+00 2.62 -5.709147344e+00 -5.709147344e+00 2.64 -5.726884938e+00 -5.726884938e+00 2.66 -5.744267642e+00 -5.744267642e+00 2.68 -5.757648630e+00 -5.757648630e+00 2.70 -5.764372258e+00 -5.764372258e+00 2.72 -5.762563500e+00 -5.762563500e+00 2.74 -5.750971873e+00 -5.750971873e+00 2.76 -5.728878827e+00 -5.728878827e+00 2.78 -5.696074925e+00 -5.696074925e+00 2.80 -5.652948542e+00 -5.652948542e+00 2.82 -5.600721550e+00 -5.600721550e+00 2.84 -5.541158710e+00 -5.541158710e+00 2.86 -5.476122073e+00 -5.476122073e+00 2.88 -5.407533825e+00 -5.407533825e+00 2.90 -5.337414932e+00 -5.337414932e+00 2.92 -5.267921155e+00 -5.267921155e+00 2.94 -5.201043116e+00 -5.201043116e+00 2.96 -5.138233725e+00 -5.138233725e+00 2.98 -5.080277876e+00 -5.080277876e+00 3.00 -5.026814953e+00 -5.026814953e+00 3.02 -4.976252406e+00 -4.976252406e+00 3.04 -4.926137559e+00 -4.926137559e+00 3.06 -4.873603545e+00 -4.873603545e+00 3.08 -4.815657850e+00 -4.815657850e+00 3.10 -4.749833892e+00 -4.749833892e+00 3.12 -4.674971094e+00 -4.674971094e+00 3.14 -4.591172550e+00 -4.591172550e+00 3.16 -4.499590152e+00 -4.499590152e+00 3.18 -4.402084499e+00 -4.402084499e+00 3.20 -4.300941250e+00 -4.300941250e+00 3.22 -4.198635974e+00 -4.198635974e+00 3.24 -4.097376976e+00 -4.097376976e+00 3.26 -3.998789518e+00 -3.998789518e+00 3.28 -3.903919699e+00 -3.903919699e+00 3.30 -3.813363924e+00 -3.813363924e+00 3.32 -3.727376012e+00 -3.727376012e+00 3.34 -3.645926196e+00 -3.645926196e+00 3.36 -3.568744877e+00 -3.568744877e+00 3.38 -3.495367642e+00 -3.495367642e+00 3.40 -3.425201862e+00 -3.425201862e+00 3.42 -3.357600988e+00 -3.357600988e+00 3.44 -3.291898503e+00 -3.291898503e+00 3.46 -3.227436114e+00 -3.227436114e+00 3.48 -3.163593251e+00 -3.163593251e+00 3.50 -3.099816320e+00 -3.099816320e+00 3.52 -3.035645905e+00 -3.035645905e+00 3.54 -2.970739867e+00 -2.970739867e+00 3.56 -2.904890041e+00 -2.904890041e+00 3.58 -2.838030035e+00 -2.838030035e+00 3.60 -2.770231317e+00 -2.770231317e+00 3.62 -2.701684625e+00 -2.701684625e+00 3.64 -2.632663412e+00 -2.632663412e+00 3.66 -2.563465861e+00 -2.563465861e+00 3.68 -2.494331819e+00 -2.494331819e+00 3.70 -2.425366982e+00 -2.425366982e+00 3.72 -2.356620694e+00 -2.356620694e+00 3.74 -2.288154141e+00 -2.288154141e+00 3.76 -2.220042111e+00 -2.220042111e+00 3.78 -2.152371891e+00 -2.152371891e+00 3.80 -2.085242054e+00 -2.085242054e+00 3.82 -2.018761113e+00 -2.018761113e+00 3.84 -1.953046037e+00 -1.953046037e+00 3.86 -1.888220583e+00 -1.888220583e+00 3.88 -1.824413424e+00 -1.824413424e+00 3.90 -1.761756038e+00 -1.761756038e+00 3.92 -1.700380323e+00 -1.700380323e+00 3.94 -1.640415895e+00 -1.640415895e+00 3.96 -1.581987023e+00 -1.581987023e+00 3.98 -1.525209159e+00 -1.525209159e+00 4.00 -1.470185269e+00 -1.470185269e+00 4.02 -1.417004751e+00 -1.417004751e+00 4.04 -1.365743347e+00 -1.365743347e+00 4.06 -1.316460578e+00 -1.316460578e+00 4.08 -1.269196649e+00 -1.269196649e+00 4.10 -1.223969026e+00 -1.223969026e+00 4.12 -1.180768674e+00 -1.180768674e+00 4.14 -1.139555906e+00 -1.139555906e+00 4.16 -1.100255788e+00 -1.100255788e+00 4.18 -1.062754973e+00 -1.062754973e+00 4.20 -1.026912411e+00 -1.026912411e+00 4.22 -9.925743063e-01 -9.925743063e-01 4.24 -9.595820115e-01 -9.595820115e-01 4.26 -9.277776920e-01 -9.277776920e-01 4.28 -8.970083553e-01 -8.970083553e-01 4.30 -8.671283599e-01 -8.671283599e-01 4.32 -8.380005375e-01 -8.380005375e-01 4.34 -8.094960875e-01 -8.094960875e-01 4.36 -7.814933291e-01 -7.814933291e-01 4.38 -7.538754281e-01 -7.538754281e-01 4.40 -7.265272113e-01 -7.265272113e-01 4.42 -6.993311300e-01 -6.993311300e-01 4.44 -6.721652553e-01 -6.721652553e-01 4.46 -6.449184553e-01 -6.449184553e-01 4.48 -6.175033185e-01 -6.175033185e-01 4.50 -5.898575194e-01 -5.898575194e-01 4.52 -5.619441615e-01 -5.619441615e-01 4.54 -5.337517128e-01 -5.337517128e-01 4.56 -5.052933676e-01 -5.052933676e-01 4.58 -4.766069312e-01 -4.766069312e-01 4.60 -4.477540706e-01 -4.477540706e-01 4.62 -4.188188958e-01 -4.188188958e-01 4.64 -3.899088242e-01 -3.899088242e-01 4.66 -3.611511683e-01 -3.611511683e-01 4.68 -3.326960187e-01 -3.326960187e-01 4.70 -3.047106702e-01 -3.047106702e-01 4.72 -2.773846848e-01 -2.773846848e-01 4.74 -2.509233529e-01 -2.509233529e-01 4.76 -2.255505926e-01 -2.255505926e-01 4.78 -2.015099603e-01 -2.015099603e-01 4.80 -1.790538738e-01 -1.790538738e-01 4.82 -1.584525550e-01 -1.584525550e-01 4.84 -1.399487066e-01 -1.399487066e-01 4.86 -1.237002533e-01 -1.237002533e-01 4.88 -1.097607514e-01 -1.097607514e-01 4.90 -9.824023996e-02 -9.824023996e-02 4.92 -8.917184672e-02 -8.917184672e-02 4.94 -8.251714047e-02 -8.251714047e-02 4.96 -7.818710813e-02 -7.818710813e-02 4.98 -7.586389335e-02 -7.586389335e-02 5.00 -7.502490251e-02 -7.502490251e-02 5.02 -7.529763339e-02 -7.529763339e-02 5.04 -7.633251490e-02 -7.633251490e-02 5.06 -7.785358039e-02 -7.785358039e-02 5.08 -7.965521169e-02 -7.965521169e-02 5.10 -8.158192718e-02 -8.158192718e-02 5.12 -8.332900024e-02 -8.332900024e-02 5.14 -8.472329301e-02 -8.472329301e-02 5.16 -8.566550395e-02 -8.566550395e-02 5.18 -8.610130996e-02 -8.610130996e-02 5.20 -8.603507484e-02 -8.603507484e-02 5.22 -8.532077884e-02 -8.532077884e-02 5.24 -8.382953427e-02 -8.382953427e-02 5.26 -8.147345880e-02 -8.147345880e-02 5.28 -7.832010347e-02 -7.832010347e-02 5.30 -7.448969677e-02 -7.448969677e-02 5.32 -7.009197437e-02 -7.009197437e-02 5.34 -6.522654280e-02 -6.522654280e-02 5.36 -5.997601215e-02 -5.997601215e-02 5.38 -5.447776712e-02 -5.447776712e-02 5.40 -4.886005417e-02 -4.886005417e-02 5.42 -4.322724869e-02 -4.322724869e-02 5.44 -3.766588105e-02 -3.766588105e-02 5.46 -3.224879496e-02 -3.224879496e-02 5.48 -2.703831372e-02 -2.703831372e-02 5.50 -2.208856402e-02 -2.208856402e-02 5.52 -1.744689233e-02 -1.744689233e-02 5.54 -1.315446907e-02 -1.315446907e-02 5.56 -9.246156899e-03 -9.246156899e-03 5.58 -5.749697788e-03 -5.749697788e-03 5.60 -2.684255430e-03 -2.684255430e-03 5.62 -5.833352452e-05 -5.833352452e-05 5.64 2.132871232e-03 2.132871232e-03 5.66 3.907428101e-03 3.907428101e-03 5.68 5.289777121e-03 5.289777121e-03 5.70 6.307968345e-03 6.307968345e-03 5.72 6.993138330e-03 6.993138330e-03 5.74 7.378988679e-03 7.378988679e-03 5.76 7.501234014e-03 7.501234014e-03 5.78 7.397015019e-03 7.397015019e-03 5.80 7.104274885e-03 7.104274885e-03 5.82 6.661099637e-03 6.661099637e-03 5.84 6.105024508e-03 6.105024508e-03 5.86 5.472309909e-03 5.472309909e-03 5.88 4.797191533e-03 4.797191533e-03 5.90 4.111109941e-03 4.111109941e-03 5.92 3.441925578e-03 3.441925578e-03 5.94 2.813125559e-03 2.813125559e-03 5.96 2.243028918e-03 2.243028918e-03 5.98 1.743997160e-03 1.743997160e-03 6.00 1.321657127e-03 1.321657127e-03