# 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 = NbTaZr2 # 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 2.225251725e+02 2.225251725e+02 1.14 2.118199612e+02 2.118199612e+02 1.16 2.015793783e+02 2.015793783e+02 1.18 1.917838978e+02 1.917838978e+02 1.20 1.824148189e+02 1.824148189e+02 1.22 1.734542296e+02 1.734542296e+02 1.24 1.648849734e+02 1.648849734e+02 1.26 1.566906155e+02 1.566906155e+02 1.28 1.488554126e+02 1.488554126e+02 1.30 1.413642821e+02 1.413642821e+02 1.32 1.342027743e+02 1.342027743e+02 1.34 1.273570450e+02 1.273570450e+02 1.36 1.208138295e+02 1.208138295e+02 1.38 1.145604175e+02 1.145604175e+02 1.40 1.085846298e+02 1.085846298e+02 1.42 1.028747955e+02 1.028747955e+02 1.44 9.741973020e+01 9.741973020e+01 1.46 9.220871528e+01 9.220871528e+01 1.48 8.723147836e+01 8.723147836e+01 1.50 8.247817418e+01 8.247817418e+01 1.52 7.793936656e+01 7.793936656e+01 1.54 7.360601113e+01 7.360601113e+01 1.56 6.946943878e+01 6.946943878e+01 1.58 6.552133986e+01 6.552133986e+01 1.60 6.175374908e+01 6.175374908e+01 1.62 5.815903099e+01 5.815903099e+01 1.64 5.472986623e+01 5.472986623e+01 1.66 5.145923820e+01 5.145923820e+01 1.68 4.834042052e+01 4.834042052e+01 1.70 4.536696479e+01 4.536696479e+01 1.72 4.253268909e+01 4.253268909e+01 1.74 3.983166686e+01 3.983166686e+01 1.76 3.725821627e+01 3.725821627e+01 1.78 3.480689007e+01 3.480689007e+01 1.80 3.247246588e+01 3.247246588e+01 1.82 3.024993684e+01 3.024993684e+01 1.84 2.813450273e+01 2.813450273e+01 1.86 2.612156140e+01 2.612156140e+01 1.88 2.420670064e+01 2.420670064e+01 1.90 2.238569032e+01 2.238569032e+01 1.92 2.065447489e+01 2.065447489e+01 1.94 1.900916622e+01 1.900916622e+01 1.96 1.744603670e+01 1.744603670e+01 1.98 1.596151268e+01 1.596151268e+01 2.00 1.455216811e+01 1.455216811e+01 2.02 1.321471856e+01 1.321471856e+01 2.04 1.194601533e+01 1.194601533e+01 2.06 1.074304000e+01 1.074304000e+01 2.08 9.602899035e+00 9.602899035e+00 2.10 8.522818705e+00 8.522818705e+00 2.12 7.500140204e+00 7.500140204e+00 2.14 6.532314952e+00 6.532314952e+00 2.16 5.616900112e+00 5.616900112e+00 2.18 4.751554273e+00 4.751554273e+00 2.20 3.934033329e+00 3.934033329e+00 2.22 3.162186516e+00 3.162186516e+00 2.24 2.433952617e+00 2.433952617e+00 2.26 1.747356318e+00 1.747356318e+00 2.28 1.100504724e+00 1.100504724e+00 2.30 4.915840040e-01 4.915840040e-01 2.32 -8.114381501e-02 -8.114381501e-02 2.34 -6.193439320e-01 -6.193439320e-01 2.36 -1.124611723e+00 -1.124611723e+00 2.38 -1.598475577e+00 -1.598475577e+00 2.40 -2.042399614e+00 -2.042399614e+00 2.42 -2.457786293e+00 -2.457786293e+00 2.44 -2.845978913e+00 -2.845978913e+00 2.46 -3.208264017e+00 -3.208264017e+00 2.48 -3.545873691e+00 -3.545873691e+00 2.50 -3.859987780e+00 -3.859987780e+00 2.52 -4.151736001e+00 -4.151736001e+00 2.54 -4.422199988e+00 -4.422199988e+00 2.56 -4.672415235e+00 -4.672415235e+00 2.58 -4.903372979e+00 -4.903372979e+00 2.60 -5.116021993e+00 -5.116021993e+00 2.62 -5.311270317e+00 -5.311270317e+00 2.64 -5.489986910e+00 -5.489986910e+00 2.66 -5.653003246e+00 -5.653003246e+00 2.68 -5.801114835e+00 -5.801114835e+00 2.70 -5.935082695e+00 -5.935082695e+00 2.72 -6.055634750e+00 -6.055634750e+00 2.74 -6.163467190e+00 -6.163467190e+00 2.76 -6.259245758e+00 -6.259245758e+00 2.78 -6.343607000e+00 -6.343607000e+00 2.80 -6.417159459e+00 -6.417159459e+00 2.82 -6.480484818e+00 -6.480484818e+00 2.84 -6.534139004e+00 -6.534139004e+00 2.86 -6.578653244e+00 -6.578653244e+00 2.88 -6.614535079e+00 -6.614535079e+00 2.90 -6.642269339e+00 -6.642269339e+00 2.92 -6.662319076e+00 -6.662319076e+00 2.94 -6.675126465e+00 -6.675126465e+00 2.96 -6.681113662e+00 -6.681113662e+00 2.98 -6.680683634e+00 -6.680683634e+00 3.00 -6.674220953e+00 -6.674220953e+00 3.02 -6.662092559e+00 -6.662092559e+00 3.04 -6.644648489e+00 -6.644648489e+00 3.06 -6.622222587e+00 -6.622222587e+00 3.08 -6.595133169e+00 -6.595133169e+00 3.10 -6.563683680e+00 -6.563683680e+00 3.12 -6.528163312e+00 -6.528163312e+00 3.14 -6.488847598e+00 -6.488847598e+00 3.16 -6.445998994e+00 -6.445998994e+00 3.18 -6.399867419e+00 -6.399867419e+00 3.20 -6.350690790e+00 -6.350690790e+00 3.22 -6.298695528e+00 -6.298695528e+00 3.24 -6.244097043e+00 -6.244097043e+00 3.26 -6.187100202e+00 -6.187100202e+00 3.28 -6.127899780e+00 -6.127899780e+00 3.30 -6.066680885e+00 -6.066680885e+00 3.32 -6.003619377e+00 -6.003619377e+00 3.34 -5.938882261e+00 -5.938882261e+00 3.36 -5.872628070e+00 -5.872628070e+00 3.38 -5.805007227e+00 -5.805007227e+00 3.40 -5.736162401e+00 -5.736162401e+00 3.42 -5.666228837e+00 -5.666228837e+00 3.44 -5.595334683e+00 -5.595334683e+00 3.46 -5.523601299e+00 -5.523601299e+00 3.48 -5.451143554e+00 -5.451143554e+00 3.50 -5.378070112e+00 -5.378070112e+00 3.52 -5.304483703e+00 -5.304483703e+00 3.54 -5.230481390e+00 -5.230481390e+00 3.56 -5.156154815e+00 -5.156154815e+00 3.58 -5.081590446e+00 -5.081590446e+00 3.60 -5.006869807e+00 -5.006869807e+00 3.62 -4.932059555e+00 -4.932059555e+00 3.64 -4.855145378e+00 -4.855145378e+00 3.66 -4.766763579e+00 -4.766763579e+00 3.68 -4.681482799e+00 -4.681482799e+00 3.70 -4.608062577e+00 -4.608062577e+00 3.72 -4.534849054e+00 -4.534849054e+00 3.74 -4.461895681e+00 -4.461895681e+00 3.76 -4.389252520e+00 -4.389252520e+00 3.78 -4.316966390e+00 -4.316966390e+00 3.80 -4.245081024e+00 -4.245081024e+00 3.82 -4.173637211e+00 -4.173637211e+00 3.84 -4.102672931e+00 -4.102672931e+00 3.86 -4.032223488e+00 -4.032223488e+00 3.88 -3.962321638e+00 -3.962321638e+00 3.90 -3.892997708e+00 -3.892997708e+00 3.92 -3.824279716e+00 -3.824279716e+00 3.94 -3.756193478e+00 -3.756193478e+00 3.96 -3.688762718e+00 -3.688762718e+00 3.98 -3.622009169e+00 -3.622009169e+00 4.00 -3.555952673e+00 -3.555952673e+00 4.02 -3.490611273e+00 -3.490611273e+00 4.04 -3.426001303e+00 -3.426001303e+00 4.06 -3.362137476e+00 -3.362137476e+00 4.08 -3.299032968e+00 -3.299032968e+00 4.10 -3.236699493e+00 -3.236699493e+00 4.12 -3.175147380e+00 -3.175147380e+00 4.14 -3.114385650e+00 -3.114385650e+00 4.16 -3.054422078e+00 -3.054422078e+00 4.18 -2.995263267e+00 -2.995263267e+00 4.20 -2.936914705e+00 -2.936914705e+00 4.22 -2.879380830e+00 -2.879380830e+00 4.24 -2.822665089e+00 -2.822665089e+00 4.26 -2.766769988e+00 -2.766769988e+00 4.28 -2.711697152e+00 -2.711697152e+00 4.30 -2.657447369e+00 -2.657447369e+00 4.32 -2.604020647e+00 -2.604020647e+00 4.34 -2.551416250e+00 -2.551416250e+00 4.36 -2.499632753e+00 -2.499632753e+00 4.38 -2.448668076e+00 -2.448668076e+00 4.40 -2.398519527e+00 -2.398519527e+00 4.42 -2.349183845e+00 -2.349183845e+00 4.44 -2.300657228e+00 -2.300657228e+00 4.46 -2.252935378e+00 -2.252935378e+00 4.48 -2.206013524e+00 -2.206013524e+00 4.50 -2.159886465e+00 -2.159886465e+00 4.52 -2.114548590e+00 -2.114548590e+00 4.54 -2.069993915e+00 -2.069993915e+00 4.56 -2.026216107e+00 -2.026216107e+00 4.58 -1.983208508e+00 -1.983208508e+00 4.60 -1.940964166e+00 -1.940964166e+00 4.62 -1.899475854e+00 -1.899475854e+00 4.64 -1.858736095e+00 -1.858736095e+00 4.66 -1.818737181e+00 -1.818737181e+00 4.68 -1.779471197e+00 -1.779471197e+00 4.70 -1.740930037e+00 -1.740930037e+00 4.72 -1.703105425e+00 -1.703105425e+00 4.74 -1.665988932e+00 -1.665988932e+00 4.76 -1.629571992e+00 -1.629571992e+00 4.78 -1.593845917e+00 -1.593845917e+00 4.80 -1.558801913e+00 -1.558801913e+00 4.82 -1.524431096e+00 -1.524431096e+00 4.84 -1.490724501e+00 -1.490724501e+00 4.86 -1.457673099e+00 -1.457673099e+00 4.88 -1.425267807e+00 -1.425267807e+00 4.90 -1.393499497e+00 -1.393499497e+00 4.92 -1.362359013e+00 -1.362359013e+00 4.94 -1.331837175e+00 -1.331837175e+00 4.96 -1.301924790e+00 -1.301924790e+00 4.98 -1.272612664e+00 -1.272612664e+00 5.00 -1.243891607e+00 -1.243891607e+00 5.02 -1.215752442e+00 -1.215752442e+00 5.04 -1.188186013e+00 -1.188186013e+00 5.06 -1.161183191e+00 -1.161183191e+00 5.08 -1.134734882e+00 -1.134734882e+00 5.10 -1.108832031e+00 -1.108832031e+00 5.12 -1.083404320e+00 -1.083404320e+00 5.14 -1.054308969e+00 -1.054308969e+00 5.16 -1.001917096e+00 -1.001917096e+00 5.18 -8.883201576e-01 -8.883201576e-01 5.20 -7.795148616e-01 -7.795148616e-01 5.22 -7.612176179e-01 -7.612176179e-01 5.24 -7.433065912e-01 -7.433065912e-01 5.26 -7.257750936e-01 -7.257750936e-01 5.28 -7.086164954e-01 -7.086164954e-01 5.30 -6.918242270e-01 -6.918242270e-01 5.32 -6.753917814e-01 -6.753917814e-01 5.34 -6.593127157e-01 -6.593127157e-01 5.36 -6.435806533e-01 -6.435806533e-01 5.38 -6.281892853e-01 -6.281892853e-01 5.40 -6.131323721e-01 -6.131323721e-01 5.42 -5.984037446e-01 -5.984037446e-01 5.44 -5.839973054e-01 -5.839973054e-01 5.46 -5.699070303e-01 -5.699070303e-01 5.48 -5.561269686e-01 -5.561269686e-01 5.50 -5.426512444e-01 -5.426512444e-01 5.52 -5.294740572e-01 -5.294740572e-01 5.54 -5.165896824e-01 -5.165896824e-01 5.56 -5.039924721e-01 -5.039924721e-01 5.58 -4.916768554e-01 -4.916768554e-01 5.60 -4.796373385e-01 -4.796373385e-01 5.62 -4.678685053e-01 -4.678685053e-01 5.64 -4.563650177e-01 -4.563650177e-01 5.66 -4.451216151e-01 -4.451216151e-01 5.68 -4.341331149e-01 -4.341331149e-01 5.70 -4.233944125e-01 -4.233944125e-01 5.72 -4.129004810e-01 -4.129004810e-01 5.74 -4.026463711e-01 -4.026463711e-01 5.76 -3.926272107e-01 -3.926272107e-01 5.78 -3.828382053e-01 -3.828382053e-01 5.80 -3.732746367e-01 -3.732746367e-01 5.82 -3.639318634e-01 -3.639318634e-01 5.84 -3.548053200e-01 -3.548053200e-01 5.86 -3.458905165e-01 -3.458905165e-01 5.88 -3.371830381e-01 -3.371830381e-01 5.90 -3.286785446e-01 -3.286785446e-01 5.92 -3.202085555e-01 -3.202085555e-01 5.94 -3.095379436e-01 -3.095379436e-01 5.96 -2.854616908e-01 -2.854616908e-01 5.98 -1.977646185e-01 -1.977646185e-01 6.00 -5.612006310e-22 -5.613042138e-22