# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = AsAuGa2 # 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 2025-07-01 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 3.652681966e+02 3.652681966e+02 1.06 3.394179884e+02 3.394179884e+02 1.08 3.156117165e+02 3.156117165e+02 1.10 2.937275347e+02 2.937275347e+02 1.12 2.734647314e+02 2.734647314e+02 1.14 2.547972706e+02 2.547972706e+02 1.16 2.373391004e+02 2.373391004e+02 1.18 2.209249206e+02 2.209249206e+02 1.20 2.056211542e+02 2.056211417e+02 1.22 1.911965538e+02 1.911965538e+02 1.24 1.776707553e+02 1.776707553e+02 1.26 1.649265620e+02 1.649265620e+02 1.28 1.532016179e+02 1.532016179e+02 1.30 1.420242843e+02 1.420242843e+02 1.32 1.315364850e+02 1.315364850e+02 1.34 1.216836048e+02 1.216836048e+02 1.36 1.125180371e+02 1.125180371e+02 1.38 1.037579711e+02 1.037579711e+02 1.40 9.556409584e+01 9.556409584e+01 1.42 8.776383913e+01 8.776383913e+01 1.44 8.041411334e+01 8.041411334e+01 1.46 7.366597051e+01 7.366597051e+01 1.48 6.717286113e+01 6.717286113e+01 1.50 6.108779261e+01 6.108779265e+01 1.52 5.538262411e+01 5.538262411e+01 1.54 5.003289741e+01 5.003289741e+01 1.56 4.502556216e+01 4.502556216e+01 1.58 4.043341889e+01 4.043341889e+01 1.60 3.610016851e+01 3.610016851e+01 1.62 3.202643442e+01 3.202643442e+01 1.64 2.823574325e+01 2.823574325e+01 1.66 2.475668224e+01 2.475668224e+01 1.68 2.149977048e+01 2.149977048e+01 1.70 1.849115786e+01 1.849115786e+01 1.72 1.571665596e+01 1.571665596e+01 1.74 1.327671171e+01 1.327671171e+01 1.76 1.101272181e+01 1.101272181e+01 1.78 8.878807972e+00 8.878807972e+00 1.80 6.941424055e+00 6.941424055e+00 1.82 5.189614314e+00 5.189614314e+00 1.84 3.631996749e+00 3.631996749e+00 1.86 2.218766335e+00 2.218766335e+00 1.88 9.592566501e-01 9.592566501e-01 1.90 -1.588102452e-01 -1.588102452e-01 1.92 -1.147708527e+00 -1.147708527e+00 1.94 -2.019201497e+00 -2.019201497e+00 1.96 -2.781764061e+00 -2.781764061e+00 1.98 -3.442732585e+00 -3.442732585e+00 2.00 -3.978220256e+00 -3.978221248e+00 2.02 -4.441415273e+00 -4.441415273e+00 2.04 -4.845019619e+00 -4.845019619e+00 2.06 -5.177884818e+00 -5.177884818e+00 2.08 -5.447106945e+00 -5.447106945e+00 2.10 -5.659394934e+00 -5.659394934e+00 2.12 -5.821443212e+00 -5.821443212e+00 2.14 -5.898022881e+00 -5.898022881e+00 2.16 -5.972684784e+00 -5.972684784e+00 2.18 -6.011710495e+00 -6.011710495e+00 2.20 -6.022251853e+00 -6.022251853e+00 2.22 -6.011729150e+00 -6.011729150e+00 2.24 -5.986723216e+00 -5.986723216e+00 2.26 -5.950377315e+00 -5.950377315e+00 2.28 -5.904908502e+00 -5.904908502e+00 2.30 -5.852551375e+00 -5.852551375e+00 2.32 -5.795064838e+00 -5.795064838e+00 2.34 -5.640827617e+00 -5.640827617e+00 2.36 -5.570962541e+00 -5.570962541e+00 2.38 -5.494549867e+00 -5.494549867e+00 2.40 -5.373795260e+00 -5.373795260e+00 2.42 -5.284892743e+00 -5.284892743e+00 2.44 -5.190264156e+00 -5.190264156e+00 2.46 -5.090663686e+00 -5.090663686e+00 2.48 -4.986868882e+00 -4.986868882e+00 2.50 -4.879731139e+00 -4.879731139e+00 2.52 -4.770243116e+00 -4.770243116e+00 2.54 -4.659413400e+00 -4.659413400e+00 2.56 -4.548250582e+00 -4.548250582e+00 2.58 -4.437763250e+00 -4.437763250e+00 2.60 -4.318952406e+00 -4.318952406e+00 2.62 -4.212183220e+00 -4.212183220e+00 2.64 -4.107942537e+00 -4.107942537e+00 2.66 -4.006835783e+00 -4.006835783e+00 2.68 -3.909070333e+00 -3.909070333e+00 2.70 -3.814740230e+00 -3.814740230e+00 2.72 -3.723814116e+00 -3.723814116e+00 2.74 -3.636045659e+00 -3.636045659e+00 2.76 -3.551167025e+00 -3.551167025e+00 2.78 -3.468910381e+00 -3.468910381e+00 2.80 -3.389013372e+00 -3.389013372e+00 2.82 -3.311324589e+00 -3.311324589e+00 2.84 -3.249654933e+00 -3.249654933e+00 2.86 -3.225123793e+00 -3.225123793e+00 2.88 -3.219092162e+00 -3.219092162e+00 2.90 -3.207841876e+00 -3.207841876e+00 2.92 -3.194205991e+00 -3.194205991e+00 2.94 -3.179116061e+00 -3.179116061e+00 2.96 -3.162192647e+00 -3.162192647e+00 2.98 -3.142970065e+00 -3.142970065e+00 3.00 -3.106812003e+00 -3.106812026e+00 3.02 -3.070553695e+00 -3.070553695e+00 3.04 -3.044670592e+00 -3.044670592e+00 3.06 -3.017156040e+00 -3.017156040e+00 3.08 -2.988239951e+00 -2.988239951e+00 3.10 -2.957899636e+00 -2.957899636e+00 3.12 -2.926277354e+00 -2.926277354e+00 3.14 -2.855916444e+00 -2.855916444e+00 3.16 -2.822760628e+00 -2.822760628e+00 3.18 -2.789885105e+00 -2.789885105e+00 3.20 -2.758116708e+00 -2.758116708e+00 3.22 -2.727369084e+00 -2.727369084e+00 3.24 -2.697441458e+00 -2.697441458e+00 3.26 -2.668183895e+00 -2.668183895e+00 3.28 -2.639371580e+00 -2.639371580e+00 3.30 -2.610543633e+00 -2.610543633e+00 3.32 -2.581422628e+00 -2.581422628e+00 3.34 -2.552089938e+00 -2.552089938e+00 3.36 -2.522594455e+00 -2.522594455e+00 3.38 -2.492906198e+00 -2.492906198e+00 3.40 -2.462928057e+00 -2.462928057e+00 3.42 -2.432500807e+00 -2.432500807e+00 3.44 -2.401512100e+00 -2.401512100e+00 3.46 -2.370035600e+00 -2.370035600e+00 3.48 -2.338165187e+00 -2.338165187e+00 3.50 -2.306017099e+00 -2.306017099e+00 3.52 -2.273783220e+00 -2.273783220e+00 3.54 -2.241541869e+00 -2.241541869e+00 3.56 -2.209357427e+00 -2.209357427e+00 3.58 -2.177323940e+00 -2.177323940e+00 3.60 -2.145559370e+00 -2.145559370e+00 3.62 -2.114200382e+00 -2.114200382e+00 3.64 -2.083397690e+00 -2.083397690e+00 3.66 -2.053311981e+00 -2.053311981e+00 3.68 -1.999146402e+00 -1.999146402e+00 3.70 -1.969816914e+00 -1.969816914e+00 3.72 -1.940800578e+00 -1.940800578e+00 3.74 -1.911771100e+00 -1.911771100e+00 3.76 -1.882032308e+00 -1.882032308e+00 3.78 -1.851154109e+00 -1.851154109e+00 3.80 -1.818950640e+00 -1.818950640e+00 3.82 -1.785423511e+00 -1.785423511e+00 3.84 -1.750715067e+00 -1.750715067e+00 3.86 -1.715068617e+00 -1.715068617e+00 3.88 -1.678794908e+00 -1.678794908e+00 3.90 -1.642244229e+00 -1.642244229e+00 3.92 -1.605769147e+00 -1.605769147e+00 3.94 -1.569662884e+00 -1.569662884e+00 3.96 -1.534174975e+00 -1.534174975e+00 3.98 -1.499512275e+00 -1.499512275e+00 4.00 -1.465833473e+00 -1.465833473e+00 4.02 -1.433246155e+00 -1.433246155e+00 4.04 -1.401706548e+00 -1.401706548e+00 4.06 -1.370897339e+00 -1.370897339e+00 4.08 -1.340501404e+00 -1.340501404e+00 4.10 -1.310239539e+00 -1.310239539e+00 4.12 -1.279875434e+00 -1.279875434e+00 4.14 -1.249341880e+00 -1.249341880e+00 4.16 -1.218669272e+00 -1.218669272e+00 4.18 -1.187914425e+00 -1.187914425e+00 4.20 -1.157152754e+00 -1.157152754e+00 4.22 -1.126471800e+00 -1.126471800e+00 4.24 -1.095965684e+00 -1.095965684e+00 4.26 -1.065730419e+00 -1.065730419e+00 4.28 -1.035859971e+00 -1.035859971e+00 4.30 -1.006443027e+00 -1.006443027e+00 4.32 -9.775603874e-01 -9.775603874e-01 4.34 -9.493111118e-01 -9.493111118e-01 4.36 -9.218829569e-01 -9.218829569e-01 4.38 -8.954747171e-01 -8.954747171e-01 4.40 -8.702720826e-01 -8.702720826e-01 4.42 -8.464452524e-01 -8.464452524e-01 4.44 -8.241467915e-01 -8.241467915e-01 4.46 -8.035096955e-01 -8.035096955e-01 4.48 -7.846326200e-01 -7.846326200e-01 4.50 -7.674055153e-01 -7.674055153e-01 4.52 -7.515608707e-01 -7.515608707e-01 4.54 -7.368149440e-01 -7.368149440e-01 4.56 -7.228743175e-01 -7.228743175e-01 4.58 -7.094384563e-01 -7.094384563e-01 4.60 -6.962016569e-01 -6.962016569e-01 4.62 -6.828543791e-01 -6.828543791e-01 4.64 -6.690839604e-01 -6.690839604e-01 4.66 -6.545747159e-01 -6.545747159e-01 4.68 -6.390074314e-01 -6.390074314e-01 4.70 -6.220582558e-01 -6.220582558e-01 4.72 -6.033969983e-01 -6.033969983e-01 4.74 -5.826848403e-01 -5.826848403e-01 4.76 -5.596406110e-01 -5.596406110e-01 4.78 -5.342182471e-01 -5.342182471e-01 4.80 -5.064329950e-01 -5.064329950e-01 4.82 -4.763116447e-01 -4.763116447e-01 4.84 -4.438961328e-01 -4.438961328e-01 4.86 -4.093349825e-01 -4.093349825e-01 4.88 -3.725354066e-01 -3.725354066e-01 4.90 -3.330203313e-01 -3.330203313e-01 4.92 -2.903254443e-01 -2.903254443e-01 4.94 -2.467111811e-01 -2.467111811e-01 4.96 -2.163675883e-01 -2.163675883e-01 4.98 -2.134832706e-01 -2.134832706e-01 5.00 -2.473104573e-01 -2.473104573e-01 5.02 -3.218856059e-01 -3.218856059e-01 5.04 -4.360513784e-01 -4.360513784e-01 5.06 -5.837873937e-01 -5.837873937e-01 5.08 -7.548456827e-01 -7.548456827e-01 5.10 -9.356737423e-01 -9.356737423e-01 5.12 -1.110593798e+00 -1.110593798e+00 5.14 -1.263191344e+00 -1.263191344e+00 5.16 -1.377849383e+00 -1.377849383e+00 5.18 -1.442507616e+00 -1.442507616e+00 5.20 -5.294586525e+00 -5.294586525e+00 5.22 -5.216006287e+00 -5.216006287e+00 5.24 -5.041797463e+00 -5.041797463e+00 5.26 -4.785854240e+00 -4.785854240e+00 5.28 -4.464125463e+00 -4.464125463e+00 5.30 -4.093558453e+00 -4.093558453e+00 5.32 -3.691147335e+00 -3.691147335e+00 5.34 -3.273115709e+00 -3.273115709e+00 5.36 -2.854252774e+00 -2.854252774e+00 5.38 -2.447412546e+00 -2.447412546e+00 5.40 -2.063177326e+00 -2.063177326e+00 5.42 -1.709679389e+00 -1.709679389e+00 5.44 -1.392568651e+00 -1.392568651e+00 5.46 -1.115109103e+00 -1.115109103e+00 5.48 -8.783829279e-01 -8.783829279e-01 5.50 -6.815784321e-01 -6.815784321e-01 5.52 -5.223363649e-01 -5.223363649e-01 5.54 -3.971286700e-01 -3.971286700e-01 5.56 -3.016443930e-01 -3.016443930e-01 5.58 -2.311592175e-01 -2.311592175e-01 5.60 -1.807662460e-01 -1.807662460e-01 5.62 -1.456831696e-01 -1.456831696e-01 5.64 -1.219900000e-01 -1.219900000e-01 5.66 -1.066019054e-01 -1.066019054e-01 5.68 -9.712198002e-02 -9.712198002e-02 5.70 -9.171506317e-02 -9.171506317e-02 5.72 -8.900033327e-02 -8.900033327e-02 5.74 -8.796056295e-02 -8.796056295e-02 5.76 -8.786608184e-02 -8.786608184e-02 5.78 -8.821164500e-02 -8.821164500e-02 5.80 -8.866455169e-02 -8.866455169e-02 5.82 -8.902249983e-02 -8.902249983e-02 5.84 -8.917979594e-02 -8.917979594e-02 5.86 -8.910066933e-02 -8.910066933e-02 5.88 -8.879856214e-02 -8.879856214e-02 5.90 -8.832038374e-02 -8.832038374e-02 5.92 -8.773482925e-02 -8.773482925e-02 5.94 -8.712396685e-02 -8.712396685e-02 5.96 -8.657739822e-02 -8.657739822e-02 5.98 -8.618838956e-02 -8.618838956e-02 6.00 -4.645098209e-02 -4.313220412e-02