# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ta2VZr # 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 2024-03-01 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 1.972696732e+02 1.972696732e+02 1.14 1.876554231e+02 1.876554231e+02 1.16 1.784479726e+02 1.784479726e+02 1.18 1.696314199e+02 1.696314199e+02 1.20 1.611904507e+02 1.611904507e+02 1.22 1.531103178e+02 1.531103178e+02 1.24 1.453768213e+02 1.453768213e+02 1.26 1.379762885e+02 1.379762885e+02 1.28 1.308955560e+02 1.308955560e+02 1.30 1.241219512e+02 1.241219512e+02 1.32 1.176432750e+02 1.176432750e+02 1.34 1.114477849e+02 1.114477849e+02 1.36 1.055241787e+02 1.055241787e+02 1.38 9.986157882e+01 9.986157882e+01 1.40 9.444951718e+01 9.444951718e+01 1.42 8.927792036e+01 8.927792036e+01 1.44 8.433709554e+01 8.433709554e+01 1.46 7.961771677e+01 7.961771677e+01 1.48 7.511081180e+01 7.511081180e+01 1.50 7.080774925e+01 7.080774925e+01 1.52 6.670022637e+01 6.670022637e+01 1.54 6.278025709e+01 6.278025709e+01 1.56 5.904016054e+01 5.904016054e+01 1.58 5.547254997e+01 5.547254997e+01 1.60 5.207032207e+01 5.207032207e+01 1.62 4.882664659e+01 4.882664659e+01 1.64 4.573495641e+01 4.573495641e+01 1.66 4.278893789e+01 4.278893789e+01 1.68 3.998252160e+01 3.998252160e+01 1.70 3.730987336e+01 3.730987336e+01 1.72 3.476538555e+01 3.476538555e+01 1.74 3.234366881e+01 3.234366881e+01 1.76 3.003954399e+01 3.003954399e+01 1.78 2.784803433e+01 2.784803433e+01 1.80 2.576435802e+01 2.576435802e+01 1.82 2.378392095e+01 2.378392095e+01 1.84 2.190230971e+01 2.190230971e+01 1.86 2.011528492e+01 2.011528492e+01 1.88 1.841877468e+01 1.841877468e+01 1.90 1.680886838e+01 1.680886838e+01 1.92 1.528181059e+01 1.528181059e+01 1.94 1.383399530e+01 1.383399530e+01 1.96 1.246196030e+01 1.246196030e+01 1.98 1.116238174e+01 1.116238174e+01 2.00 9.932068962e+00 9.932068962e+00 2.02 8.767959419e+00 8.767959419e+00 2.04 7.667113872e+00 7.667113872e+00 2.06 6.626711697e+00 6.626711697e+00 2.08 5.644046389e+00 5.644046389e+00 2.10 4.716521216e+00 4.716521216e+00 2.12 3.841645043e+00 3.841645043e+00 2.14 3.017028295e+00 3.017028295e+00 2.16 2.240379080e+00 2.240379080e+00 2.18 1.509499436e+00 1.509499436e+00 2.20 8.222817362e-01 8.222817362e-01 2.22 1.767052072e-01 1.767052072e-01 2.24 -4.291674145e-01 -4.291674145e-01 2.26 -9.971931082e-01 -9.971931082e-01 2.28 -1.529151673e+00 -1.529151673e+00 2.30 -2.026748721e+00 -2.026748721e+00 2.32 -2.491618557e+00 -2.491618557e+00 2.34 -2.925326951e+00 -2.925326951e+00 2.36 -3.329373816e+00 -3.329373816e+00 2.38 -3.705195774e+00 -3.705195774e+00 2.40 -4.054168637e+00 -4.054168637e+00 2.42 -4.377609793e+00 -4.377609793e+00 2.44 -4.676780498e+00 -4.676780498e+00 2.46 -4.952888091e+00 -4.952888091e+00 2.48 -5.207088119e+00 -5.207088119e+00 2.50 -5.440486388e+00 -5.440486388e+00 2.52 -5.654140931e+00 -5.654140931e+00 2.54 -5.849063909e+00 -5.849063909e+00 2.56 -6.026223433e+00 -6.026223433e+00 2.58 -6.186545324e+00 -6.186545324e+00 2.60 -6.330914803e+00 -6.330914803e+00 2.62 -6.460178118e+00 -6.460178118e+00 2.64 -6.575144108e+00 -6.575144108e+00 2.66 -6.676585710e+00 -6.676585710e+00 2.68 -6.765241408e+00 -6.765241408e+00 2.70 -6.841816622e+00 -6.841816622e+00 2.72 -6.906985055e+00 -6.906985055e+00 2.74 -6.961389978e+00 -6.961389978e+00 2.76 -7.005645467e+00 -7.005645467e+00 2.78 -7.040337601e+00 -7.040337601e+00 2.80 -7.066025605e+00 -7.066025605e+00 2.82 -7.083242951e+00 -7.083242951e+00 2.84 -7.092498421e+00 -7.092498421e+00 2.86 -7.094277123e+00 -7.094277123e+00 2.88 -7.089041471e+00 -7.089041471e+00 2.90 -7.077232128e+00 -7.077232128e+00 2.92 -7.059268907e+00 -7.059268907e+00 2.94 -7.035551647e+00 -7.035551647e+00 2.96 -7.006461041e+00 -7.006461041e+00 2.98 -6.972359447e+00 -6.972359447e+00 3.00 -6.933591652e+00 -6.933591652e+00 3.02 -6.890485622e+00 -6.890485622e+00 3.04 -6.843353205e+00 -6.843353205e+00 3.06 -6.792490823e+00 -6.792490823e+00 3.08 -6.738180127e+00 -6.738180127e+00 3.10 -6.680688243e+00 -6.680688243e+00 3.12 -6.620264667e+00 -6.620264667e+00 3.14 -6.557155850e+00 -6.557155850e+00 3.16 -6.491595090e+00 -6.491595090e+00 3.18 -6.423793919e+00 -6.423793919e+00 3.20 -6.353957779e+00 -6.353957779e+00 3.22 -6.282281266e+00 -6.282281266e+00 3.24 -6.208948608e+00 -6.208948608e+00 3.26 -6.134134121e+00 -6.134134121e+00 3.28 -6.058002645e+00 -6.058002645e+00 3.30 -5.980709963e+00 -5.980709963e+00 3.32 -5.902403209e+00 -5.902403209e+00 3.34 -5.823221248e+00 -5.823221248e+00 3.36 -5.743295055e+00 -5.743295055e+00 3.38 -5.662748062e+00 -5.662748062e+00 3.40 -5.581696504e+00 -5.581696504e+00 3.42 -5.500249749e+00 -5.500249749e+00 3.44 -5.418510606e+00 -5.418510606e+00 3.46 -5.336575627e+00 -5.336575627e+00 3.48 -5.254535401e+00 -5.254535401e+00 3.50 -5.172474823e+00 -5.172474823e+00 3.52 -5.090473363e+00 -5.090473363e+00 3.54 -5.008605320e+00 -5.008605320e+00 3.56 -4.926940062e+00 -4.926940062e+00 3.58 -4.845542265e+00 -4.845542265e+00 3.60 -4.764472129e+00 -4.764472129e+00 3.62 -4.683785596e+00 -4.683785596e+00 3.64 -4.603534553e+00 -4.603534553e+00 3.66 -4.523767031e+00 -4.523767031e+00 3.68 -4.444527386e+00 -4.444527386e+00 3.70 -4.365856485e+00 -4.365856485e+00 3.72 -4.287791874e+00 -4.287791874e+00 3.74 -4.210367941e+00 -4.210367941e+00 3.76 -4.133616077e+00 -4.133616077e+00 3.78 -4.057564823e+00 -4.057564823e+00 3.80 -3.982240014e+00 -3.982240014e+00 3.82 -3.907664914e+00 -3.907664914e+00 3.84 -3.833860354e+00 -3.833860354e+00 3.86 -3.760844847e+00 -3.760844847e+00 3.88 -3.688634715e+00 -3.688634715e+00 3.90 -3.617244201e+00 -3.617244201e+00 3.92 -3.546685576e+00 -3.546685576e+00 3.94 -3.476969245e+00 -3.476969245e+00 3.96 -3.408103844e+00 -3.408103844e+00 3.98 -3.340096337e+00 -3.340096337e+00 4.00 -3.272952106e+00 -3.272952106e+00 4.02 -3.206675032e+00 -3.206675032e+00 4.04 -3.141267585e+00 -3.141267585e+00 4.06 -3.076730894e+00 -3.076730894e+00 4.08 -3.013064828e+00 -3.013064828e+00 4.10 -2.950268062e+00 -2.950268062e+00 4.12 -2.888338149e+00 -2.888338149e+00 4.14 -2.827271581e+00 -2.827271581e+00 4.16 -2.767063852e+00 -2.767063852e+00 4.18 -2.707709516e+00 -2.707709516e+00 4.20 -2.649202245e+00 -2.649202245e+00 4.22 -2.591534881e+00 -2.591534881e+00 4.24 -2.534699489e+00 -2.534699489e+00 4.26 -2.478687403e+00 -2.478687403e+00 4.28 -2.423489278e+00 -2.423489278e+00 4.30 -2.369095132e+00 -2.369095132e+00 4.32 -2.315494393e+00 -2.315494393e+00 4.34 -2.262675939e+00 -2.262675939e+00 4.36 -2.210628141e+00 -2.210628141e+00 4.38 -2.159338906e+00 -2.159338906e+00 4.40 -2.108795713e+00 -2.108795713e+00 4.42 -2.058985657e+00 -2.058985657e+00 4.44 -2.009895484e+00 -2.009895484e+00 4.46 -1.961511636e+00 -1.961511636e+00 4.48 -1.913820286e+00 -1.913820286e+00 4.50 -1.866807383e+00 -1.866807383e+00 4.52 -1.820458691e+00 -1.820458691e+00 4.54 -1.774759834e+00 -1.774759834e+00 4.56 -1.729696338e+00 -1.729696338e+00 4.58 -1.685253681e+00 -1.685253681e+00 4.60 -1.641417342e+00 -1.641417342e+00 4.62 -1.598172849e+00 -1.598172849e+00 4.64 -1.555505838e+00 -1.555505838e+00 4.66 -1.513402112e+00 -1.513402112e+00 4.68 -1.471847698e+00 -1.471847698e+00 4.70 -1.430828920e+00 -1.430828920e+00 4.72 -1.390332465e+00 -1.390332465e+00 4.74 -1.350345460e+00 -1.350345460e+00 4.76 -1.310855554e+00 -1.310855554e+00 4.78 -1.271850998e+00 -1.271850998e+00 4.80 -1.233320742e+00 -1.233320742e+00 4.82 -1.195254522e+00 -1.195254522e+00 4.84 -1.157642964e+00 -1.157642964e+00 4.86 -1.120477686e+00 -1.120477686e+00 4.88 -1.083751401e+00 -1.083751401e+00 4.90 -1.047458029e+00 -1.047458029e+00 4.92 -1.011592801e+00 -1.011592801e+00 4.94 -9.761523709e-01 -9.761523709e-01 4.96 -9.411349195e-01 -9.411349195e-01 4.98 -9.065402551e-01 -9.065402551e-01 5.00 -8.723699068e-01 -8.723699068e-01 5.02 -8.386272084e-01 -8.386272084e-01 5.04 -8.053173676e-01 -8.053173676e-01 5.06 -7.724475198e-01 -7.724475198e-01 5.08 -7.400267605e-01 -7.400267605e-01 5.10 -7.080661544e-01 -7.080661544e-01 5.12 -6.765432371e-01 -6.765432371e-01 5.14 -6.431111377e-01 -6.431111377e-01 5.16 -5.973641974e-01 -5.973641974e-01 5.18 -5.249339190e-01 -5.249339190e-01 5.20 -4.620565324e-01 -4.620565324e-01 5.22 -4.362662891e-01 -4.362662891e-01 5.24 -4.110442791e-01 -4.110442791e-01 5.26 -3.864134576e-01 -3.864134576e-01 5.28 -3.623965168e-01 -3.623965168e-01 5.30 -3.390155460e-01 -3.390155460e-01 5.32 -3.162916829e-01 -3.162916829e-01 5.34 -2.942447626e-01 -2.942447626e-01 5.36 -2.728929721e-01 -2.728929721e-01 5.38 -2.522525200e-01 -2.522525200e-01 5.40 -2.323373286e-01 -2.323373286e-01 5.42 -2.131587572e-01 -2.131587572e-01 5.44 -1.947253645e-01 -1.947253645e-01 5.46 -1.770427152e-01 -1.770427152e-01 5.48 -1.601132383e-01 -1.601132383e-01 5.50 -1.439361394e-01 -1.439361394e-01 5.52 -1.285073698e-01 -1.285073698e-01 5.54 -1.138196535e-01 -1.138196535e-01 5.56 -9.986257071e-02 -9.986257071e-02 5.58 -8.662269412e-02 -8.662269412e-02 5.60 -7.408377579e-02 -7.408377579e-02 5.62 -6.222697700e-02 -6.222697700e-02 5.64 -5.103113556e-02 -5.103113556e-02 5.66 -4.047306273e-02 -4.047306273e-02 5.68 -3.052786181e-02 -3.052786181e-02 5.70 -2.116926038e-02 -2.116926038e-02 5.72 -1.236994789e-02 -1.236994789e-02 5.74 -4.101911201e-03 -4.101911201e-03 5.76 3.663239412e-03 3.663239412e-03 5.78 1.095395989e-02 1.095395989e-02 5.80 1.779848333e-02 1.779848333e-02 5.82 2.422455661e-02 2.422455661e-02 5.84 3.025920631e-02 3.025920631e-02 5.86 3.592853621e-02 3.592853621e-02 5.88 4.125755779e-02 4.125755779e-02 5.90 4.627005429e-02 4.627005429e-02 5.92 5.079317868e-02 5.079317868e-02 5.94 5.215307668e-02 5.215307668e-02 5.96 4.320224641e-02 4.320224641e-02 5.98 1.884527554e-02 1.884527554e-02 6.00 -2.926374462e-22 -2.911639516e-22