# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuSFeS2MgS # 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 6.144208280e+02 6.144208280e+02 1.00 5.748020068e+02 5.748020068e+02 1.02 5.375725069e+02 5.375725069e+02 1.04 5.017564839e+02 5.017564839e+02 1.06 4.650812226e+02 4.650812226e+02 1.08 4.284308769e+02 4.284308769e+02 1.10 3.927004775e+02 3.927004775e+02 1.12 3.584913728e+02 3.584913728e+02 1.14 3.261844435e+02 3.261844435e+02 1.16 2.959970629e+02 2.959970629e+02 1.18 2.680270680e+02 2.680270680e+02 1.20 2.422863763e+02 2.422863763e+02 1.22 2.187267337e+02 2.187267337e+02 1.24 1.972593698e+02 1.972593698e+02 1.26 1.777694363e+02 1.777694363e+02 1.28 1.601267974e+02 1.601267974e+02 1.30 1.441940279e+02 1.441940279e+02 1.32 1.298321702e+02 1.298321702e+02 1.34 1.169045506e+02 1.169045506e+02 1.36 1.052796126e+02 1.052796126e+02 1.38 9.483298148e+01 9.483298148e+01 1.40 8.544854013e+01 8.544854013e+01 1.42 7.701878335e+01 7.701878335e+01 1.44 6.944504785e+01 6.944504785e+01 1.46 6.263755203e+01 6.263755203e+01 1.48 5.651504743e+01 5.651504743e+01 1.50 5.100434066e+01 5.100434066e+01 1.52 4.603975280e+01 4.603975280e+01 1.54 4.156280516e+01 4.156280516e+01 1.56 3.752162084e+01 3.752162084e+01 1.58 3.386994573e+01 3.386994573e+01 1.60 3.056657972e+01 3.056657972e+01 1.62 2.757490249e+01 2.757490249e+01 1.64 2.486257390e+01 2.486257390e+01 1.66 2.240091776e+01 2.240091776e+01 1.68 2.016443529e+01 2.016443529e+01 1.70 1.813046520e+01 1.813046520e+01 1.72 1.627887651e+01 1.627887651e+01 1.74 1.459177867e+01 1.459177867e+01 1.76 1.305317918e+01 1.305317918e+01 1.78 1.164842803e+01 1.164842803e+01 1.80 1.036429020e+01 1.036429020e+01 1.82 9.189012918e+00 9.189012918e+00 1.84 8.112162776e+00 8.112162776e+00 1.86 7.124475003e+00 7.124475003e+00 1.88 6.217601095e+00 6.217601095e+00 1.90 5.384001823e+00 5.384001823e+00 1.92 4.617017719e+00 4.617017719e+00 1.94 3.910778661e+00 3.910778661e+00 1.96 3.260113554e+00 3.260113554e+00 1.98 2.660459297e+00 2.660459297e+00 2.00 2.107729882e+00 2.107729882e+00 2.02 1.598229901e+00 1.598229901e+00 2.04 1.128614869e+00 1.128614869e+00 2.06 6.958572232e-01 6.958572232e-01 2.08 2.972156913e-01 2.972156913e-01 2.10 -6.979303368e-02 -6.979303368e-02 2.12 -4.074319550e-01 -4.074319550e-01 2.14 -7.177831778e-01 -7.177831778e-01 2.16 -1.002709490e+00 -1.002709490e+00 2.18 -1.263771305e+00 -1.263771305e+00 2.20 -1.502410796e+00 -1.502410796e+00 2.22 -1.719993746e+00 -1.719993746e+00 2.24 -1.917813273e+00 -1.917813273e+00 2.26 -2.097093409e+00 -2.097093409e+00 2.28 -2.258992488e+00 -2.258992488e+00 2.30 -2.404606389e+00 -2.404606389e+00 2.32 -2.534971630e+00 -2.534971630e+00 2.34 -2.651068310e+00 -2.651068310e+00 2.36 -2.753822920e+00 -2.753822920e+00 2.38 -2.844111018e+00 -2.844111018e+00 2.40 -2.922759785e+00 -2.922759785e+00 2.42 -2.990550450e+00 -2.990550450e+00 2.44 -3.048220614e+00 -3.048220614e+00 2.46 -3.096466452e+00 -3.096466452e+00 2.48 -3.135944815e+00 -3.135944815e+00 2.50 -3.167275239e+00 -3.167275239e+00 2.52 -3.191041842e+00 -3.191041842e+00 2.54 -3.207795148e+00 -3.207795148e+00 2.56 -3.218053810e+00 -3.218053810e+00 2.58 -3.222306258e+00 -3.222306258e+00 2.60 -3.221012265e+00 -3.221012265e+00 2.62 -3.214604436e+00 -3.214604436e+00 2.64 -3.203489623e+00 -3.203489623e+00 2.66 -3.188050281e+00 -3.188050281e+00 2.68 -3.168645742e+00 -3.168645742e+00 2.70 -3.145613442e+00 -3.145613442e+00 2.72 -3.119270074e+00 -3.119270074e+00 2.74 -3.089912698e+00 -3.089912698e+00 2.76 -3.057819781e+00 -3.057819781e+00 2.78 -3.023252200e+00 -3.023252200e+00 2.80 -2.986454181e+00 -2.986454181e+00 2.82 -2.947654204e+00 -2.947654204e+00 2.84 -2.907065852e+00 -2.907065852e+00 2.86 -2.864888621e+00 -2.864888621e+00 2.88 -2.821308693e+00 -2.821308693e+00 2.90 -2.776499668e+00 -2.776499668e+00 2.92 -2.730623727e+00 -2.730623727e+00 2.94 -2.683841921e+00 -2.683841921e+00 2.96 -2.636329582e+00 -2.636329582e+00 2.98 -2.588271886e+00 -2.588271886e+00 3.00 -2.539846613e+00 -2.539846613e+00 3.02 -2.491185606e+00 -2.491185606e+00 3.04 -2.442301198e+00 -2.442301198e+00 3.06 -2.392962358e+00 -2.392962358e+00 3.08 -2.343085451e+00 -2.343085451e+00 3.10 -2.293155545e+00 -2.293155545e+00 3.12 -2.243250571e+00 -2.243250571e+00 3.14 -2.193437793e+00 -2.193437793e+00 3.16 -2.143778487e+00 -2.143778487e+00 3.18 -2.094328261e+00 -2.094328261e+00 3.20 -2.045137367e+00 -2.045137367e+00 3.22 -1.996250981e+00 -1.996250981e+00 3.24 -1.947709472e+00 -1.947709472e+00 3.26 -1.899548638e+00 -1.899548638e+00 3.28 -1.851799935e+00 -1.851799935e+00 3.30 -1.804490677e+00 -1.804490677e+00 3.32 -1.757644211e+00 -1.757644211e+00 3.34 -1.711280082e+00 -1.711280082e+00 3.36 -1.665414158e+00 -1.665414158e+00 3.38 -1.620058746e+00 -1.620058746e+00 3.40 -1.575222663e+00 -1.575222663e+00 3.42 -1.530911293e+00 -1.530911293e+00 3.44 -1.487126591e+00 -1.487126591e+00 3.46 -1.443867060e+00 -1.443867060e+00 3.48 -1.401127666e+00 -1.401127666e+00 3.50 -1.358899698e+00 -1.358899698e+00 3.52 -1.317170556e+00 -1.317170556e+00 3.54 -1.275923437e+00 -1.275923437e+00 3.56 -1.235136901e+00 -1.235136901e+00 3.58 -1.194784277e+00 -1.194784277e+00 3.60 -1.154832857e+00 -1.154832857e+00 3.62 -1.115242782e+00 -1.115242782e+00 3.64 -1.075965532e+00 -1.075965532e+00 3.66 -1.036941811e+00 -1.036941811e+00 3.68 -9.980985720e-01 -9.980985720e-01 3.70 -9.593447147e-01 -9.593447147e-01 3.72 -9.205647291e-01 -9.205647291e-01 3.74 -8.816089659e-01 -8.816089659e-01 3.76 -8.422781538e-01 -8.422781538e-01 3.78 -8.022974951e-01 -8.022974951e-01 3.80 -7.612704865e-01 -7.612704865e-01 3.82 -7.185894504e-01 -7.185894504e-01 3.84 -6.732412814e-01 -6.732412814e-01 3.86 -6.233088646e-01 -6.233088646e-01 3.88 -5.642819832e-01 -5.642819832e-01 3.90 -4.783772379e-01 -4.783772379e-01 3.92 -2.875592101e-01 -2.875592101e-01 3.94 -2.419370441e-01 -2.419370441e-01 3.96 -2.061084053e-01 -2.061084053e-01 3.98 -1.749853157e-01 -1.749853157e-01 4.00 -1.469890179e-01 -1.469890179e-01 4.02 -1.213598879e-01 -1.213598879e-01 4.04 -9.765123893e-02 -9.765123893e-02 4.06 -7.556421051e-02 -7.556421051e-02 4.08 -5.487396028e-02 -5.487396028e-02 4.10 -3.537026651e-02 -3.537026651e-02 4.12 -1.628507031e-02 -1.628507031e-02 4.14 7.283829620e-04 7.283829620e-04 4.16 1.665853947e-02 1.665853947e-02 4.18 3.149922348e-02 3.149922348e-02 4.20 4.511964030e-02 4.511964030e-02 4.22 5.727808747e-02 5.727808747e-02 4.24 6.765713278e-02 6.765713278e-02 4.26 7.596185129e-02 7.596185129e-02 4.28 8.213189628e-02 8.213189628e-02 4.30 8.672748137e-02 8.672748137e-02 4.32 9.153005343e-02 9.153005343e-02 4.34 9.929684379e-02 9.929684379e-02 4.36 1.073870499e-01 1.073870499e-01 4.38 1.150459846e-01 1.150459846e-01 4.40 1.222913843e-01 1.222913843e-01 4.42 1.291401639e-01 1.291401639e-01 4.44 1.356084794e-01 1.356084794e-01 4.46 1.417117815e-01 1.417117815e-01 4.48 1.474648628e-01 1.474648628e-01 4.50 1.528818999e-01 1.528818999e-01 4.52 1.579764895e-01 1.579764895e-01 4.54 1.627616825e-01 1.627616825e-01 4.56 1.672500131e-01 1.672500131e-01 4.58 1.714535259e-01 1.714535259e-01 4.60 1.753838007e-01 1.753838007e-01 4.62 1.790519749e-01 1.790519749e-01 4.64 1.824687640e-01 1.824687640e-01 4.66 1.856444810e-01 1.856444810e-01 4.68 1.885890539e-01 1.885890539e-01 4.70 1.913120421e-01 1.913120421e-01 4.72 1.938226521e-01 1.938226521e-01 4.74 1.961297513e-01 1.961297513e-01 4.76 1.982337517e-01 1.982337517e-01 4.78 1.999739810e-01 1.999739810e-01 4.80 2.008052398e-01 2.008052398e-01 4.82 1.997718461e-01 1.997718461e-01 4.84 1.955482593e-01 1.955482593e-01 4.86 1.865502956e-01 1.865502956e-01 4.88 1.711655179e-01 1.711655179e-01 4.90 1.481596304e-01 1.481596304e-01 4.92 1.173149562e-01 1.173149562e-01 4.94 8.033669976e-02 8.033669976e-02 4.96 4.199090745e-02 4.199090745e-02 4.98 1.118103253e-02 1.118103253e-02 5.00 -1.175191785e-22 -1.185532695e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00