# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = HfTi2Zr # 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 1.101926038e+02 1.101926038e+02 1.00 1.063592650e+02 1.063592650e+02 1.02 1.026172244e+02 1.026172244e+02 1.04 9.896565044e+01 9.896565044e+01 1.06 9.540365072e+01 9.540365072e+01 1.08 9.193027708e+01 9.193027708e+01 1.10 8.854452990e+01 8.854452990e+01 1.12 8.524536245e+01 8.524536245e+01 1.14 8.203168495e+01 8.203168495e+01 1.16 7.890236848e+01 7.890236848e+01 1.18 7.585624871e+01 7.585624871e+01 1.20 7.289212940e+01 7.289212940e+01 1.22 7.000878582e+01 7.000878582e+01 1.24 6.720496794e+01 6.720496794e+01 1.26 6.447940343e+01 6.447940343e+01 1.28 6.183080061e+01 6.183080061e+01 1.30 5.925785115e+01 5.925785115e+01 1.32 5.675923265e+01 5.675923265e+01 1.34 5.433361119e+01 5.433361119e+01 1.36 5.197964353e+01 5.197964353e+01 1.38 4.969597942e+01 4.969597942e+01 1.40 4.748126360e+01 4.748126360e+01 1.42 4.533413780e+01 4.533413780e+01 1.44 4.325324257e+01 4.325324257e+01 1.46 4.123721901e+01 4.123721901e+01 1.48 3.928471039e+01 3.928471039e+01 1.50 3.739436369e+01 3.739436369e+01 1.52 3.556483103e+01 3.556483103e+01 1.54 3.379477100e+01 3.379477100e+01 1.56 3.208284994e+01 3.208284994e+01 1.58 3.042774304e+01 3.042774304e+01 1.60 2.882813551e+01 2.882813551e+01 1.62 2.728272350e+01 2.728272350e+01 1.64 2.579021512e+01 2.579021512e+01 1.66 2.434933120e+01 2.434933120e+01 1.68 2.295880619e+01 2.295880619e+01 1.70 2.161738875e+01 2.161738875e+01 1.72 2.032384242e+01 2.032384242e+01 1.74 1.907694624e+01 1.907694624e+01 1.76 1.787549542e+01 1.787549542e+01 1.78 1.671830184e+01 1.671830184e+01 1.80 1.560419447e+01 1.560419447e+01 1.82 1.453201976e+01 1.453201976e+01 1.84 1.350064201e+01 1.350064201e+01 1.86 1.250894367e+01 1.250894367e+01 1.88 1.155582560e+01 1.155582560e+01 1.90 1.064020729e+01 1.064020729e+01 1.92 9.761027089e+00 9.761027089e+00 1.94 8.917242305e+00 8.917242305e+00 1.96 8.107829344e+00 8.107829344e+00 1.98 7.331783642e+00 7.331783642e+00 2.00 6.588119871e+00 6.588119871e+00 2.02 5.875872046e+00 5.875872046e+00 2.04 5.194093537e+00 5.194093537e+00 2.06 4.541857048e+00 4.541857048e+00 2.08 3.918254575e+00 3.918254575e+00 2.10 3.322397344e+00 3.322397344e+00 2.12 2.753415732e+00 2.753415732e+00 2.14 2.210459166e+00 2.210459166e+00 2.16 1.692696006e+00 1.692696006e+00 2.18 1.199313410e+00 1.199313410e+00 2.20 7.295171911e-01 7.295171911e-01 2.22 2.825316534e-01 2.825316534e-01 2.24 -1.424005826e-01 -1.424005826e-01 2.26 -5.460187635e-01 -5.460187635e-01 2.28 -9.290442008e-01 -9.290442008e-01 2.30 -1.292180477e+00 -1.292180477e+00 2.32 -1.636113662e+00 -1.636113662e+00 2.34 -1.961512532e+00 -1.961512532e+00 2.36 -2.269028808e+00 -2.269028808e+00 2.38 -2.559297388e+00 -2.559297388e+00 2.40 -2.832935115e+00 -2.832935115e+00 2.42 -3.090536962e+00 -3.090536962e+00 2.44 -3.332681447e+00 -3.332681447e+00 2.46 -3.559932420e+00 -3.559932420e+00 2.48 -3.772839219e+00 -3.772839219e+00 2.50 -3.971936831e+00 -3.971936831e+00 2.52 -4.157746072e+00 -4.157746072e+00 2.54 -4.330773765e+00 -4.330773765e+00 2.56 -4.491512936e+00 -4.491512936e+00 2.58 -4.640443013e+00 -4.640443013e+00 2.60 -4.778030031e+00 -4.778030031e+00 2.62 -4.904726843e+00 -4.904726843e+00 2.64 -5.020973336e+00 -5.020973336e+00 2.66 -5.127196648e+00 -5.127196648e+00 2.68 -5.223805768e+00 -5.223805768e+00 2.70 -5.311182033e+00 -5.311182033e+00 2.72 -5.389694534e+00 -5.389694534e+00 2.74 -5.459703353e+00 -5.459703353e+00 2.76 -5.521559212e+00 -5.521559212e+00 2.78 -5.575598432e+00 -5.575598432e+00 2.80 -5.622144872e+00 -5.622144872e+00 2.82 -5.661514602e+00 -5.661514602e+00 2.84 -5.694015988e+00 -5.694015988e+00 2.86 -5.719949681e+00 -5.719949681e+00 2.88 -5.739608604e+00 -5.739608604e+00 2.90 -5.753277972e+00 -5.753277972e+00 2.92 -5.761235308e+00 -5.761235308e+00 2.94 -5.763758558e+00 -5.763758558e+00 2.96 -5.761144203e+00 -5.761144203e+00 2.98 -5.753683063e+00 -5.753683063e+00 3.00 -5.741664981e+00 -5.741664981e+00 3.02 -5.725379847e+00 -5.725379847e+00 3.04 -5.705104387e+00 -5.705104387e+00 3.06 -5.681101926e+00 -5.681101926e+00 3.08 -5.653622967e+00 -5.653622967e+00 3.10 -5.622905749e+00 -5.622905749e+00 3.12 -5.589176781e+00 -5.589176781e+00 3.14 -5.552651356e+00 -5.552651356e+00 3.16 -5.513534039e+00 -5.513534039e+00 3.18 -5.472019143e+00 -5.472019143e+00 3.20 -5.428291176e+00 -5.428291176e+00 3.22 -5.382525281e+00 -5.382525281e+00 3.24 -5.334887644e+00 -5.334887644e+00 3.26 -5.285535896e+00 -5.285535896e+00 3.28 -5.234619498e+00 -5.234619498e+00 3.30 -5.182280101e+00 -5.182280101e+00 3.32 -5.128651900e+00 -5.128651900e+00 3.34 -5.073861969e+00 -5.073861969e+00 3.36 -5.018030587e+00 -5.018030587e+00 3.38 -4.961271541e+00 -4.961271541e+00 3.40 -4.903692424e+00 -4.903692424e+00 3.42 -4.845394919e+00 -4.845394919e+00 3.44 -4.786475072e+00 -4.786475072e+00 3.46 -4.727023547e+00 -4.727023547e+00 3.48 -4.667125880e+00 -4.667125880e+00 3.50 -4.606862712e+00 -4.606862712e+00 3.52 -4.546310025e+00 -4.546310025e+00 3.54 -4.485539351e+00 -4.485539351e+00 3.56 -4.424617991e+00 -4.424617991e+00 3.58 -4.363609205e+00 -4.363609205e+00 3.60 -4.302572414e+00 -4.302572414e+00 3.62 -4.241563374e+00 -4.241563374e+00 3.64 -4.180634359e+00 -4.180634359e+00 3.66 -4.119834324e+00 -4.119834324e+00 3.68 -4.059209068e+00 -4.059209068e+00 3.70 -3.998801385e+00 -3.998801385e+00 3.72 -3.938651216e+00 -3.938651216e+00 3.74 -3.878795785e+00 -3.878795785e+00 3.76 -3.819269733e+00 -3.819269733e+00 3.78 -3.760105250e+00 -3.760105250e+00 3.80 -3.701332196e+00 -3.701332196e+00 3.82 -3.642978218e+00 -3.642978218e+00 3.84 -3.585068861e+00 -3.585068861e+00 3.86 -3.527627679e+00 -3.527627679e+00 3.88 -3.470676332e+00 -3.470676332e+00 3.90 -3.414234690e+00 -3.414234690e+00 3.92 -3.358320920e+00 -3.358320920e+00 3.94 -3.302951580e+00 -3.302951580e+00 3.96 -3.248141703e+00 -3.248141703e+00 3.98 -3.193904876e+00 -3.193904876e+00 4.00 -3.140253320e+00 -3.140253320e+00 4.02 -3.087197963e+00 -3.087197963e+00 4.04 -3.034748513e+00 -3.034748513e+00 4.06 -2.982913520e+00 -2.982913520e+00 4.08 -2.931700447e+00 -2.931700447e+00 4.10 -2.881115724e+00 -2.881115724e+00 4.12 -2.831164815e+00 -2.831164815e+00 4.14 -2.781852265e+00 -2.781852265e+00 4.16 -2.733181760e+00 -2.733181760e+00 4.18 -2.685156172e+00 -2.685156172e+00 4.20 -2.637777612e+00 -2.637777612e+00 4.22 -2.591047474e+00 -2.591047474e+00 4.24 -2.544966476e+00 -2.544966476e+00 4.26 -2.499533454e+00 -2.499533454e+00 4.28 -2.454847679e+00 -2.454847679e+00 4.30 -2.406941382e+00 -2.406941382e+00 4.32 -2.329065843e+00 -2.329065843e+00 4.34 -2.272873912e+00 -2.272873912e+00 4.36 -2.237237053e+00 -2.237237053e+00 4.38 -2.202034548e+00 -2.202034548e+00 4.40 -2.167265066e+00 -2.167265066e+00 4.42 -2.132927040e+00 -2.132927040e+00 4.44 -2.099018683e+00 -2.099018683e+00 4.46 -2.065538003e+00 -2.065538003e+00 4.48 -2.032482821e+00 -2.032482821e+00 4.50 -1.999850780e+00 -1.999850780e+00 4.52 -1.967639362e+00 -1.967639362e+00 4.54 -1.935845902e+00 -1.935845902e+00 4.56 -1.904467597e+00 -1.904467597e+00 4.58 -1.873501517e+00 -1.873501517e+00 4.60 -1.842944621e+00 -1.842944621e+00 4.62 -1.812793762e+00 -1.812793762e+00 4.64 -1.783045699e+00 -1.783045699e+00 4.66 -1.753697106e+00 -1.753697106e+00 4.68 -1.724744579e+00 -1.724744579e+00 4.70 -1.696184650e+00 -1.696184650e+00 4.72 -1.668013787e+00 -1.668013787e+00 4.74 -1.640228408e+00 -1.640228408e+00 4.76 -1.612824884e+00 -1.612824884e+00 4.78 -1.585799549e+00 -1.585799549e+00 4.80 -1.559148703e+00 -1.559148703e+00 4.82 -1.532868623e+00 -1.532868623e+00 4.84 -1.506955562e+00 -1.506955562e+00 4.86 -1.481405761e+00 -1.481405761e+00 4.88 -1.456215451e+00 -1.456215451e+00 4.90 -1.431380859e+00 -1.431380859e+00 4.92 -1.404224375e+00 -1.404224375e+00 4.94 -1.340559800e+00 -1.340559800e+00 4.96 -1.145867376e+00 -1.145867376e+00 4.98 -6.653818029e-01 -6.653818029e-01 5.00 -9.049572013e-22 -9.062869858e-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 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