# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = Ca2MgZn # 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 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 nan nan 1.12 2.050701930e+02 2.050701930e+02 1.14 1.963341006e+02 1.963341006e+02 1.16 1.878631591e+02 1.878631591e+02 1.18 1.796591311e+02 1.796591311e+02 1.20 1.717224534e+02 1.717224534e+02 1.22 1.640524029e+02 1.640524029e+02 1.24 1.566472454e+02 1.566472454e+02 1.26 1.495043709e+02 1.495043709e+02 1.28 1.426204140e+02 1.426204140e+02 1.30 1.359913640e+02 1.359913640e+02 1.32 1.296126622e+02 1.296126622e+02 1.34 1.234792907e+02 1.234792907e+02 1.36 1.175858501e+02 1.175858501e+02 1.38 1.119266311e+02 1.119266311e+02 1.40 1.064956766e+02 1.064956766e+02 1.42 1.012868379e+02 1.012868379e+02 1.44 9.629382405e+01 9.629382405e+01 1.46 9.151024650e+01 9.151024650e+01 1.48 8.692965725e+01 8.692965725e+01 1.50 8.254558342e+01 8.254558342e+01 1.52 7.835155706e+01 7.835155706e+01 1.54 7.434114138e+01 7.434114138e+01 1.56 7.050795341e+01 7.050795341e+01 1.58 6.684568366e+01 6.684568366e+01 1.60 6.334811292e+01 6.334811292e+01 1.62 6.000912665e+01 6.000912665e+01 1.64 5.682272699e+01 5.682272699e+01 1.66 5.378304286e+01 5.378304286e+01 1.68 5.088433822e+01 5.088433822e+01 1.70 4.812101875e+01 4.812101875e+01 1.72 4.548763702e+01 4.548763702e+01 1.74 4.297889649e+01 4.297889649e+01 1.76 4.058965431e+01 4.058965431e+01 1.78 3.831492314e+01 3.831492314e+01 1.80 3.614987212e+01 3.614987212e+01 1.82 3.408982703e+01 3.408982703e+01 1.84 3.213026976e+01 3.213026976e+01 1.86 3.026683730e+01 3.026683730e+01 1.88 2.849532008e+01 2.849532008e+01 1.90 2.681165997e+01 2.681165997e+01 1.92 2.521194788e+01 2.521194788e+01 1.94 2.369242102e+01 2.369242102e+01 1.96 2.224945996e+01 2.224945996e+01 1.98 2.087958537e+01 2.087958537e+01 2.00 1.957945471e+01 1.957945471e+01 2.02 1.834585869e+01 1.834585869e+01 2.04 1.717571761e+01 1.717571761e+01 2.06 1.606607772e+01 1.606607772e+01 2.08 1.501410742e+01 1.501410742e+01 2.10 1.401709349e+01 1.401709349e+01 2.12 1.307243729e+01 1.307243729e+01 2.14 1.217765097e+01 1.217765097e+01 2.16 1.133035371e+01 1.133035371e+01 2.18 1.052826797e+01 1.052826797e+01 2.20 9.769215802e+00 9.769215802e+00 2.22 9.051115229e+00 9.051115229e+00 2.24 8.371976668e+00 8.371976668e+00 2.26 7.729899426e+00 7.729899426e+00 2.28 7.123068285e+00 7.123068285e+00 2.30 6.549750154e+00 6.549750154e+00 2.32 6.008290813e+00 6.008290813e+00 2.34 5.497111737e+00 5.497111737e+00 2.36 5.014707025e+00 5.014707025e+00 2.38 4.559640399e+00 4.559640399e+00 2.40 4.130542313e+00 4.130542313e+00 2.42 3.726107140e+00 3.726107140e+00 2.44 3.345090468e+00 3.345090468e+00 2.46 2.986306465e+00 2.986306465e+00 2.48 2.648625362e+00 2.648625362e+00 2.50 2.330971000e+00 2.330971000e+00 2.52 2.032318487e+00 2.032318487e+00 2.54 1.751691928e+00 1.751691928e+00 2.56 1.488162247e+00 1.488162247e+00 2.58 1.240845094e+00 1.240845094e+00 2.60 1.008898827e+00 1.008898827e+00 2.62 7.915225829e-01 7.915225829e-01 2.64 5.879544184e-01 5.879544184e-01 2.66 3.974695297e-01 3.974695297e-01 2.68 2.193785467e-01 2.193785467e-01 2.70 5.302589450e-02 5.302589450e-02 2.72 -1.022117721e-01 -1.022117721e-01 2.74 -2.469270713e-01 -2.469270713e-01 2.76 -3.816833299e-01 -3.816833299e-01 2.78 -5.070159592e-01 -5.070159592e-01 2.80 -6.234337685e-01 -6.234337685e-01 2.82 -7.314202243e-01 -7.314202243e-01 2.84 -8.314346502e-01 -8.314346502e-01 2.86 -9.239133769e-01 -9.239133769e-01 2.88 -1.009270838e+00 -1.009270838e+00 2.90 -1.087900620e+00 -1.087900620e+00 2.92 -1.160176459e+00 -1.160176459e+00 2.94 -1.226453199e+00 -1.226453199e+00 2.96 -1.287067703e+00 -1.287067703e+00 2.98 -1.342339722e+00 -1.342339722e+00 3.00 -1.392572722e+00 -1.392572722e+00 3.02 -1.438054681e+00 -1.438054681e+00 3.04 -1.479058839e+00 -1.479058839e+00 3.06 -1.515844418e+00 -1.515844418e+00 3.08 -1.548657312e+00 -1.548657312e+00 3.10 -1.577730733e+00 -1.577730733e+00 3.12 -1.603285843e+00 -1.603285843e+00 3.14 -1.625532341e+00 -1.625532341e+00 3.16 -1.644669033e+00 -1.644669033e+00 3.18 -1.660884369e+00 -1.660884369e+00 3.20 -1.674356955e+00 -1.674356955e+00 3.22 -1.685256047e+00 -1.685256047e+00 3.24 -1.693742015e+00 -1.693742015e+00 3.26 -1.699966782e+00 -1.699966782e+00 3.28 -1.704074256e+00 -1.704074256e+00 3.30 -1.706200725e+00 -1.706200725e+00 3.32 -1.706475244e+00 -1.706475244e+00 3.34 -1.705020000e+00 -1.705020000e+00 3.36 -1.701950657e+00 -1.701950657e+00 3.38 -1.697376694e+00 -1.697376694e+00 3.40 -1.691401711e+00 -1.691401711e+00 3.42 -1.684123739e+00 -1.684123739e+00 3.44 -1.675635518e+00 -1.675635518e+00 3.46 -1.666024776e+00 -1.666024776e+00 3.48 -1.655374483e+00 -1.655374483e+00 3.50 -1.643763099e+00 -1.643763099e+00 3.52 -1.631264813e+00 -1.631264813e+00 3.54 -1.617949759e+00 -1.617949759e+00 3.56 -1.603884237e+00 -1.603884237e+00 3.58 -1.589130906e+00 -1.589130906e+00 3.60 -1.573748984e+00 -1.573748984e+00 3.62 -1.557794424e+00 -1.557794424e+00 3.64 -1.541320090e+00 -1.541320090e+00 3.66 -1.524375922e+00 -1.524375922e+00 3.68 -1.507009086e+00 -1.507009086e+00 3.70 -1.489264128e+00 -1.489264128e+00 3.72 -1.471183107e+00 -1.471183107e+00 3.74 -1.452805727e+00 -1.452805727e+00 3.76 -1.434169466e+00 -1.434169466e+00 3.78 -1.415309688e+00 -1.415309688e+00 3.80 -1.396259756e+00 -1.396259756e+00 3.82 -1.377051136e+00 -1.377051136e+00 3.84 -1.357713501e+00 -1.357713501e+00 3.86 -1.338274817e+00 -1.338274817e+00 3.88 -1.318761446e+00 -1.318761446e+00 3.90 -1.299198219e+00 -1.299198219e+00 3.92 -1.279608531e+00 -1.279608531e+00 3.94 -1.260014411e+00 -1.260014411e+00 3.96 -1.240436602e+00 -1.240436602e+00 3.98 -1.220894635e+00 -1.220894635e+00 4.00 -1.201406887e+00 -1.201406887e+00 4.02 -1.181990654e+00 -1.181990654e+00 4.04 -1.162662198e+00 -1.162662198e+00 4.06 -1.143436799e+00 -1.143436799e+00 4.08 -1.124328796e+00 -1.124328796e+00 4.10 -1.105351616e+00 -1.105351616e+00 4.12 -1.086517801e+00 -1.086517801e+00 4.14 -1.067839026e+00 -1.067839026e+00 4.16 -1.049326103e+00 -1.049326103e+00 4.18 -1.030988991e+00 -1.030988991e+00 4.20 -1.012836798e+00 -1.012836798e+00 4.22 -9.948777835e-01 -9.948777835e-01 4.24 -9.771193629e-01 -9.771193629e-01 4.26 -9.595681216e-01 -9.595681216e-01 4.28 -9.422298309e-01 -9.422298309e-01 4.30 -9.251094752e-01 -9.251094752e-01 4.32 -9.082112863e-01 -9.082112863e-01 4.34 -8.915387869e-01 -8.915387869e-01 4.36 -8.750948403e-01 -8.750948403e-01 4.38 -8.588817061e-01 -8.588817061e-01 4.40 -8.429010985e-01 -8.429010985e-01 4.42 -8.271542462e-01 -8.271542462e-01 4.44 -8.116419509e-01 -8.116419509e-01 4.46 -7.963646429e-01 -7.963646429e-01 4.48 -7.813224322e-01 -7.813224322e-01 4.50 -7.665151539e-01 -7.665151539e-01 4.52 -7.519424077e-01 -7.519424077e-01 4.54 -7.376035911e-01 -7.376035911e-01 4.56 -7.234979255e-01 -7.234979255e-01 4.58 -7.096244784e-01 -7.096244784e-01 4.60 -6.959821791e-01 -6.959821791e-01 4.62 -6.825698311e-01 -6.825698311e-01 4.64 -6.693861214e-01 -6.693861214e-01 4.66 -6.564296271e-01 -6.564296271e-01 4.68 -6.436988201e-01 -6.436988201e-01 4.70 -6.311920721e-01 -6.311920721e-01 4.72 -6.189076573e-01 -6.189076573e-01 4.74 -6.068437566e-01 -6.068437566e-01 4.76 -5.949984607e-01 -5.949984607e-01 4.78 -5.833697743e-01 -5.833697743e-01 4.80 -5.719556199e-01 -5.719556199e-01 4.82 -5.607538420e-01 -5.607538420e-01 4.84 -5.497622119e-01 -5.497622119e-01 4.86 -5.389784323e-01 -5.389784323e-01 4.88 -5.284001415e-01 -5.284001415e-01 4.90 -5.180249184e-01 -5.180249184e-01 4.92 -5.078502869e-01 -5.078502869e-01 4.94 -4.978737200e-01 -4.978737200e-01 4.96 -4.880926440e-01 -4.880926440e-01 4.98 -4.785044429e-01 -4.785044429e-01 5.00 -4.691064612e-01 -4.691064612e-01 5.02 -4.598960081e-01 -4.598960081e-01 5.04 -4.508703605e-01 -4.508703605e-01 5.06 -4.420267661e-01 -4.420267661e-01 5.08 -4.333624463e-01 -4.333624463e-01 5.10 -4.248745987e-01 -4.248745987e-01 5.12 -4.165270930e-01 -4.165270930e-01 5.14 -4.060846641e-01 -4.060846641e-01 5.16 -3.840316558e-01 -3.840316558e-01 5.18 -3.411389370e-01 -3.411389370e-01 5.20 -3.095367679e-01 -3.095367679e-01 5.22 -3.035380838e-01 -3.035380838e-01 5.24 -2.976498081e-01 -2.976498081e-01 5.26 -2.918697406e-01 -2.918697406e-01 5.28 -2.861957283e-01 -2.861957283e-01 5.30 -2.806256678e-01 -2.806256678e-01 5.32 -2.751575072e-01 -2.751575072e-01 5.34 -2.697892484e-01 -2.697892484e-01 5.36 -2.645189476e-01 -2.645189476e-01 5.38 -2.593447171e-01 -2.593447171e-01 5.40 -2.542647255e-01 -2.542647255e-01 5.42 -2.492771977e-01 -2.492771977e-01 5.44 -2.443804156e-01 -2.443804156e-01 5.46 -2.395727168e-01 -2.395727168e-01 5.48 -2.348524942e-01 -2.348524942e-01 5.50 -2.302181951e-01 -2.302181951e-01 5.52 -2.256683193e-01 -2.256683193e-01 5.54 -2.212014180e-01 -2.212014180e-01 5.56 -2.168160914e-01 -2.168160914e-01 5.58 -2.125109870e-01 -2.125109870e-01 5.60 -2.082847970e-01 -2.082847970e-01 5.62 -2.041362561e-01 -2.041362561e-01 5.64 -2.000641387e-01 -2.000641387e-01 5.66 -1.960672566e-01 -1.960672566e-01 5.68 -1.921444561e-01 -1.921444561e-01 5.70 -1.882946153e-01 -1.882946153e-01 5.72 -1.845166419e-01 -1.845166419e-01 5.74 -1.808094697e-01 -1.808094697e-01 5.76 -1.771720571e-01 -1.771720571e-01 5.78 -1.736033840e-01 -1.736033840e-01 5.80 -1.701024494e-01 -1.701024494e-01 5.82 -1.666682700e-01 -1.666682700e-01 5.84 -1.632998771e-01 -1.632998771e-01 5.86 -1.599963159e-01 -1.599963159e-01 5.88 -1.567566426e-01 -1.567566426e-01 5.90 -1.535799238e-01 -1.535799238e-01 5.92 -1.502229734e-01 -1.502229734e-01 5.94 -1.435810179e-01 -1.435810179e-01 5.96 -1.246021532e-01 -1.246021532e-01 5.98 -7.539008865e-02 -7.539008865e-02 6.00 -8.083703616e-23 -8.036740334e-23