# 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 = CaMg2Zn # 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 5.586400537e+01 5.586400537e+01 1.14 5.694025486e+01 5.694025486e+01 1.16 5.763679054e+01 5.763679054e+01 1.18 5.799683820e+01 5.799683820e+01 1.20 5.805975413e+01 5.805975413e+01 1.22 5.786133482e+01 5.786133482e+01 1.24 5.743410358e+01 5.743410358e+01 1.26 5.680757552e+01 5.680757552e+01 1.28 5.600850265e+01 5.600850265e+01 1.30 5.506110033e+01 5.506110033e+01 1.32 5.398725664e+01 5.398725664e+01 1.34 5.280672553e+01 5.280672553e+01 1.36 5.153730552e+01 5.153730552e+01 1.38 5.019500425e+01 5.019500425e+01 1.40 4.879419071e+01 4.879419071e+01 1.42 4.734773528e+01 4.734773528e+01 1.44 4.586713913e+01 4.586713913e+01 1.46 4.436265332e+01 4.436265332e+01 1.48 4.284338859e+01 4.284338859e+01 1.50 4.131741638e+01 4.131741638e+01 1.52 3.979186193e+01 3.979186193e+01 1.54 3.827298980e+01 3.827298980e+01 1.56 3.676628262e+01 3.676628262e+01 1.58 3.527651334e+01 3.527651334e+01 1.60 3.380781176e+01 3.380781176e+01 1.62 3.236372542e+01 3.236372542e+01 1.64 3.094727567e+01 3.094727567e+01 1.66 2.956100886e+01 2.956100886e+01 1.68 2.820704346e+01 2.820704346e+01 1.70 2.688711307e+01 2.688711307e+01 1.72 2.560260584e+01 2.560260584e+01 1.74 2.435460050e+01 2.435460050e+01 1.76 2.314389930e+01 2.314389930e+01 1.78 2.197105804e+01 2.197105804e+01 1.80 2.083641354e+01 2.083641354e+01 1.82 1.974010857e+01 1.974010857e+01 1.84 1.868211466e+01 1.868211466e+01 1.86 1.766225279e+01 1.766225279e+01 1.88 1.668021214e+01 1.668021214e+01 1.90 1.573556724e+01 1.573556724e+01 1.92 1.482779338e+01 1.482779338e+01 1.94 1.395628061e+01 1.395628061e+01 1.96 1.312034645e+01 1.312034645e+01 1.98 1.231924724e+01 1.231924724e+01 2.00 1.155218850e+01 1.155218850e+01 2.02 1.081833412e+01 1.081833412e+01 2.04 1.011681474e+01 1.011681474e+01 2.06 9.446735117e+00 9.446735117e+00 2.08 8.807180837e+00 8.807180837e+00 2.10 8.197224205e+00 8.197224205e+00 2.12 7.615929528e+00 7.615929528e+00 2.14 7.062357777e+00 7.062357777e+00 2.16 6.535570707e+00 6.535570707e+00 2.18 6.034634477e+00 6.034634477e+00 2.20 5.558622824e+00 5.558622824e+00 2.22 5.106619817e+00 5.106619817e+00 2.24 4.677722245e+00 4.677722245e+00 2.26 4.271041669e+00 4.271041669e+00 2.28 3.885706168e+00 3.885706168e+00 2.30 3.520861805e+00 3.520861805e+00 2.32 3.175673861e+00 3.175673861e+00 2.34 2.849327823e+00 2.849327823e+00 2.36 2.541030198e+00 2.541030198e+00 2.38 2.250009125e+00 2.250009125e+00 2.40 1.975514848e+00 1.975514848e+00 2.42 1.716820023e+00 1.716820023e+00 2.44 1.473219926e+00 1.473219926e+00 2.46 1.244032521e+00 1.244032521e+00 2.48 1.028598451e+00 1.028598451e+00 2.50 8.262809295e-01 8.262809295e-01 2.52 6.364655597e-01 6.364655597e-01 2.54 4.585600871e-01 4.585600871e-01 2.56 2.919940955e-01 2.919940955e-01 2.58 1.362186514e-01 1.362186514e-01 2.60 -9.294090520e-03 -9.294090520e-03 2.62 -1.450513201e-01 -1.450513201e-01 2.64 -2.715400315e-01 -2.715400315e-01 2.66 -3.892275092e-01 -3.892275092e-01 2.68 -4.985618309e-01 -4.985618309e-01 2.70 -5.999723882e-01 -5.999723882e-01 2.72 -6.938704153e-01 -6.938704153e-01 2.74 -7.806495282e-01 -7.806495282e-01 2.76 -8.606862665e-01 -8.606862665e-01 2.78 -9.343406385e-01 -9.343406385e-01 2.80 -1.001956665e+00 -1.001956665e+00 2.82 -1.063862921e+00 -1.063862921e+00 2.84 -1.120373074e+00 -1.120373074e+00 2.86 -1.171786412e+00 -1.171786412e+00 2.88 -1.218388373e+00 -1.218388373e+00 2.90 -1.260451056e+00 -1.260451056e+00 2.92 -1.298233728e+00 -1.298233728e+00 2.94 -1.331983323e+00 -1.331983323e+00 2.96 -1.361934920e+00 -1.361934920e+00 2.98 -1.388312224e+00 -1.388312224e+00 3.00 -1.411328021e+00 -1.411328021e+00 3.02 -1.431184628e+00 -1.431184628e+00 3.04 -1.448074333e+00 -1.448074333e+00 3.06 -1.462179809e+00 -1.462179809e+00 3.08 -1.473674534e+00 -1.473674534e+00 3.10 -1.482723182e+00 -1.482723182e+00 3.12 -1.489482006e+00 -1.489482006e+00 3.14 -1.494099213e+00 -1.494099213e+00 3.16 -1.496715320e+00 -1.496715320e+00 3.18 -1.497463500e+00 -1.497463500e+00 3.20 -1.496469911e+00 -1.496469911e+00 3.22 -1.493854025e+00 -1.493854025e+00 3.24 -1.489728926e+00 -1.489728926e+00 3.26 -1.484201615e+00 -1.484201615e+00 3.28 -1.477373290e+00 -1.477373290e+00 3.30 -1.469339623e+00 -1.469339623e+00 3.32 -1.460191018e+00 -1.460191018e+00 3.34 -1.450012869e+00 -1.450012869e+00 3.36 -1.438885797e+00 -1.438885797e+00 3.38 -1.426885884e+00 -1.426885884e+00 3.40 -1.414084892e+00 -1.414084892e+00 3.42 -1.400550479e+00 -1.400550479e+00 3.44 -1.386346400e+00 -1.386346400e+00 3.46 -1.371532699e+00 -1.371532699e+00 3.48 -1.356165901e+00 -1.356165901e+00 3.50 -1.340299183e+00 -1.340299183e+00 3.52 -1.323982550e+00 -1.323982550e+00 3.54 -1.307262990e+00 -1.307262990e+00 3.56 -1.290184635e+00 -1.290184635e+00 3.58 -1.272788907e+00 -1.272788907e+00 3.60 -1.255114657e+00 -1.255114657e+00 3.62 -1.237198298e+00 -1.237198298e+00 3.64 -1.219072977e+00 -1.219072977e+00 3.66 -1.200766134e+00 -1.200766134e+00 3.68 -1.182314271e+00 -1.182314271e+00 3.70 -1.163749605e+00 -1.163749605e+00 3.72 -1.145092688e+00 -1.145092688e+00 3.74 -1.126367829e+00 -1.126367829e+00 3.76 -1.107597685e+00 -1.107597685e+00 3.78 -1.088803351e+00 -1.088803351e+00 3.80 -1.070004455e+00 -1.070004455e+00 3.82 -1.051219233e+00 -1.051219233e+00 3.84 -1.032464617e+00 -1.032464617e+00 3.86 -1.013756302e+00 -1.013756302e+00 3.88 -9.951088281e-01 -9.951088281e-01 3.90 -9.765356413e-01 -9.765356413e-01 3.92 -9.580491641e-01 -9.580491641e-01 3.94 -9.396608564e-01 -9.396608564e-01 3.96 -9.213812757e-01 -9.213812757e-01 3.98 -9.032201342e-01 -9.032201342e-01 4.00 -8.851863525e-01 -8.851863525e-01 4.02 -8.672881118e-01 -8.672881118e-01 4.04 -8.495329026e-01 -8.495329026e-01 4.06 -8.319275718e-01 -8.319275718e-01 4.08 -8.144783668e-01 -8.144783668e-01 4.10 -7.971909780e-01 -7.971909780e-01 4.12 -7.800705786e-01 -7.800705786e-01 4.14 -7.631218622e-01 -7.631218622e-01 4.16 -7.463490792e-01 -7.463490792e-01 4.18 -7.297560695e-01 -7.297560695e-01 4.20 -7.133462951e-01 -7.133462951e-01 4.22 -6.971228692e-01 -6.971228692e-01 4.24 -6.810885842e-01 -6.810885842e-01 4.26 -6.652459373e-01 -6.652459373e-01 4.28 -6.495971544e-01 -6.495971544e-01 4.30 -6.341442128e-01 -6.341442128e-01 4.32 -6.188888610e-01 -6.188888610e-01 4.34 -6.038326381e-01 -6.038326381e-01 4.36 -5.889768907e-01 -5.889768907e-01 4.38 -5.743227896e-01 -5.743227896e-01 4.40 -5.598713441e-01 -5.598713441e-01 4.42 -5.456234167e-01 -5.456234167e-01 4.44 -5.315797356e-01 -5.315797356e-01 4.46 -5.177409078e-01 -5.177409078e-01 4.48 -5.041074311e-01 -5.041074311e-01 4.50 -4.906797062e-01 -4.906797062e-01 4.52 -4.774580484e-01 -4.774580484e-01 4.54 -4.644426989e-01 -4.644426989e-01 4.56 -4.516338358e-01 -4.516338358e-01 4.58 -4.390315851e-01 -4.390315851e-01 4.60 -4.266360291e-01 -4.266360291e-01 4.62 -4.144472154e-01 -4.144472154e-01 4.64 -4.024651618e-01 -4.024651618e-01 4.66 -3.906898599e-01 -3.906898599e-01 4.68 -3.791212747e-01 -3.791212747e-01 4.70 -3.677593409e-01 -3.677593409e-01 4.72 -3.566039540e-01 -3.566039540e-01 4.74 -3.456549583e-01 -3.456549583e-01 4.76 -3.349121298e-01 -3.349121298e-01 4.78 -3.243751553e-01 -3.243751553e-01 4.80 -3.140436093e-01 -3.140436093e-01 4.82 -3.039169285e-01 -3.039169285e-01 4.84 -2.939943854e-01 -2.939943854e-01 4.86 -2.842750642e-01 -2.842750642e-01 4.88 -2.747578380e-01 -2.747578380e-01 4.90 -2.654413508e-01 -2.654413508e-01 4.92 -2.563240045e-01 -2.563240045e-01 4.94 -2.474039525e-01 -2.474039525e-01 4.96 -2.386790995e-01 -2.386790995e-01 4.98 -2.301471093e-01 -2.301471093e-01 5.00 -2.218054181e-01 -2.218054181e-01 5.02 -2.136512547e-01 -2.136512547e-01 5.04 -2.056816656e-01 -2.056816656e-01 5.06 -1.978935434e-01 -1.978935434e-01 5.08 -1.902836579e-01 -1.902836579e-01 5.10 -1.828486889e-01 -1.828486889e-01 5.12 -1.755775654e-01 -1.755775654e-01 5.14 -1.679270971e-01 -1.679270971e-01 5.16 -1.569805893e-01 -1.569805893e-01 5.18 -1.357516689e-01 -1.357516689e-01 5.20 -1.164350717e-01 -1.164350717e-01 5.22 -1.103021670e-01 -1.103021670e-01 5.24 -1.043374236e-01 -1.043374236e-01 5.26 -9.853871321e-02 -9.853871321e-02 5.28 -9.290391678e-02 -9.290391678e-02 5.30 -8.743092310e-02 -8.743092310e-02 5.32 -8.211762457e-02 -8.211762457e-02 5.34 -7.696191150e-02 -7.696191150e-02 5.36 -7.196166517e-02 -7.196166517e-02 5.38 -6.711475028e-02 -6.711475028e-02 5.40 -6.241900728e-02 -6.241900728e-02 5.42 -5.787224489e-02 -5.787224489e-02 5.44 -5.347223324e-02 -5.347223324e-02 5.46 -4.921669784e-02 -4.921669784e-02 5.48 -4.510331447e-02 -4.510331447e-02 5.50 -4.112970531e-02 -4.112970531e-02 5.52 -3.729343611e-02 -3.729343611e-02 5.54 -3.359201457e-02 -3.359201457e-02 5.56 -3.002288990e-02 -3.002288990e-02 5.58 -2.658345339e-02 -2.658345339e-02 5.60 -2.327104005e-02 -2.327104005e-02 5.62 -2.008293116e-02 -2.008293116e-02 5.64 -1.701635762e-02 -1.701635762e-02 5.66 -1.406850411e-02 -1.406850411e-02 5.68 -1.123651384e-02 -1.123651384e-02 5.70 -8.517493925e-03 -8.517493925e-03 5.72 -5.908521190e-03 -5.908521190e-03 5.74 -3.406648376e-03 -3.406648376e-03 5.76 -1.008910669e-03 -1.008910669e-03 5.78 1.287667560e-03 1.287667560e-03 5.80 3.486065860e-03 3.486065860e-03 5.82 5.589260731e-03 5.589260731e-03 5.84 7.600218670e-03 7.600218670e-03 5.86 9.521889273e-03 9.521889273e-03 5.88 1.135719849e-02 1.135719849e-02 5.90 1.310904207e-02 1.310904207e-02 5.92 1.461825645e-02 1.461825645e-02 5.94 1.380294430e-02 1.380294430e-02 5.96 6.224003613e-03 6.224003613e-03 5.98 -5.870426318e-03 -5.870426318e-03 6.00 -9.781178486e-23 -9.119374193e-23