# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = Ag2OTa # 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 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 nan nan 1.14 nan nan 1.16 4.996243002e+02 4.996243002e+02 1.18 4.564505667e+02 4.564505667e+02 1.20 4.162169307e+02 4.162169307e+02 1.22 3.784624641e+02 3.784624641e+02 1.24 3.432870458e+02 3.432870458e+02 1.26 3.107370705e+02 3.107370705e+02 1.28 2.807849054e+02 2.807849054e+02 1.30 2.533515549e+02 2.533515549e+02 1.32 2.283236562e+02 2.283236562e+02 1.34 2.055661397e+02 2.055661397e+02 1.36 1.849315892e+02 1.849315892e+02 1.38 1.662670946e+02 1.662670946e+02 1.40 1.494192050e+02 1.494192050e+02 1.42 1.342374464e+02 1.342374464e+02 1.44 1.205767574e+02 1.205767574e+02 1.46 1.082991140e+02 1.082991140e+02 1.48 9.727454683e+01 9.727454683e+01 1.50 8.738170820e+01 8.738170820e+01 1.52 7.850810670e+01 7.850810670e+01 1.54 7.055009861e+01 7.055009861e+01 1.56 6.341270462e+01 6.341270462e+01 1.58 5.700930332e+01 5.700930332e+01 1.60 5.126124035e+01 5.126124035e+01 1.62 4.609738314e+01 4.609738314e+01 1.64 4.145364334e+01 4.145364334e+01 1.66 3.727248412e+01 3.727248412e+01 1.68 3.350242501e+01 3.350242501e+01 1.70 3.009755388e+01 3.009755388e+01 1.72 2.701705298e+01 2.701705298e+01 1.74 2.422474426e+01 2.422474426e+01 1.76 2.168865755e+01 2.168865755e+01 1.78 1.938062369e+01 1.938062369e+01 1.80 1.727589437e+01 1.727589437e+01 1.82 1.535278899e+01 1.535278899e+01 1.84 1.359236857e+01 1.359236857e+01 1.86 1.197813633e+01 1.197813633e+01 1.88 1.049576393e+01 1.049576393e+01 1.90 9.132842158e+00 9.132842158e+00 1.92 7.878654303e+00 7.878654303e+00 1.94 6.723911493e+00 6.723911493e+00 1.96 5.660366408e+00 5.660366408e+00 1.98 4.680611165e+00 4.680611165e+00 2.00 3.777982772e+00 3.777982772e+00 2.02 2.946481414e+00 2.946481414e+00 2.04 2.180698373e+00 2.180698373e+00 2.06 1.475752388e+00 1.475752388e+00 2.08 8.272334173e-01 8.272334173e-01 2.10 2.311528438e-01 2.311528438e-01 2.12 -3.161006558e-01 -3.161006558e-01 2.14 -8.178003395e-01 -8.178003395e-01 2.16 -1.276927034e+00 -1.276927034e+00 2.18 -1.696250804e+00 -1.696250804e+00 2.20 -2.078374364e+00 -2.078374364e+00 2.22 -2.425743795e+00 -2.425743795e+00 2.24 -2.740657590e+00 -2.740657590e+00 2.26 -3.025275180e+00 -3.025275180e+00 2.28 -3.281624966e+00 -3.281624966e+00 2.30 -3.511611893e+00 -3.511611893e+00 2.32 -3.717024582e+00 -3.717024582e+00 2.34 -3.899542048e+00 -3.899542048e+00 2.36 -4.060740035e+00 -4.060740035e+00 2.38 -4.202096972e+00 -4.202096972e+00 2.40 -4.324999586e+00 -4.324999586e+00 2.42 -4.430748182e+00 -4.430748182e+00 2.44 -4.520561610e+00 -4.520561610e+00 2.46 -4.595581932e+00 -4.595581932e+00 2.48 -4.656878810e+00 -4.656878810e+00 2.50 -4.705453623e+00 -4.705453623e+00 2.52 -4.742243324e+00 -4.742243324e+00 2.54 -4.768124053e+00 -4.768124053e+00 2.56 -4.783914511e+00 -4.783914511e+00 2.58 -4.790379101e+00 -4.790379101e+00 2.60 -4.788230846e+00 -4.788230846e+00 2.62 -4.778134086e+00 -4.778134086e+00 2.64 -4.760706941e+00 -4.760706941e+00 2.66 -4.736523562e+00 -4.736523562e+00 2.68 -4.706116134e+00 -4.706116134e+00 2.70 -4.669976627e+00 -4.669976627e+00 2.72 -4.628558279e+00 -4.628558279e+00 2.74 -4.582276755e+00 -4.582276755e+00 2.76 -4.531510940e+00 -4.531510940e+00 2.78 -4.476603287e+00 -4.476603287e+00 2.80 -4.417859583e+00 -4.417859583e+00 2.82 -4.355547973e+00 -4.355547973e+00 2.84 -4.289896949e+00 -4.289896949e+00 2.86 -4.221091887e+00 -4.221091887e+00 2.88 -4.149269437e+00 -4.149269437e+00 2.90 -4.074508633e+00 -4.074508633e+00 2.92 -3.996816752e+00 -3.996816752e+00 2.94 -3.916106392e+00 -3.916106392e+00 2.96 -3.832156983e+00 -3.832156983e+00 2.98 -3.744546776e+00 -3.744546776e+00 3.00 -3.652523877e+00 -3.652523877e+00 3.02 -3.554736412e+00 -3.554736412e+00 3.04 -3.448581304e+00 -3.448581304e+00 3.06 -3.328234656e+00 -3.328234656e+00 3.08 -3.175451245e+00 -3.175451245e+00 3.10 -2.911441468e+00 -2.911441468e+00 3.12 -2.747119934e+00 -2.747119934e+00 3.14 -2.655981629e+00 -2.655981629e+00 3.16 -2.582566784e+00 -2.582566784e+00 3.18 -2.513430332e+00 -2.513430332e+00 3.20 -2.445856974e+00 -2.445856974e+00 3.22 -2.379370396e+00 -2.379370396e+00 3.24 -2.313916559e+00 -2.313916559e+00 3.26 -2.249513589e+00 -2.249513589e+00 3.28 -2.186188363e+00 -2.186188363e+00 3.30 -2.123965673e+00 -2.123965673e+00 3.32 -2.062866638e+00 -2.062866638e+00 3.34 -2.002908687e+00 -2.002908687e+00 3.36 -1.944105790e+00 -1.944105790e+00 3.38 -1.886468714e+00 -1.886468714e+00 3.40 -1.830005271e+00 -1.830005271e+00 3.42 -1.774720552e+00 -1.774720552e+00 3.44 -1.720617146e+00 -1.720617146e+00 3.46 -1.667695341e+00 -1.667695341e+00 3.48 -1.615953319e+00 -1.615953319e+00 3.50 -1.565387333e+00 -1.565387333e+00 3.52 -1.515991875e+00 -1.515991875e+00 3.54 -1.467759829e+00 -1.467759829e+00 3.56 -1.420682623e+00 -1.420682623e+00 3.58 -1.374750362e+00 -1.374750362e+00 3.60 -1.329951951e+00 -1.329951951e+00 3.62 -1.286275222e+00 -1.286275222e+00 3.64 -1.243707038e+00 -1.243707038e+00 3.66 -1.202233397e+00 -1.202233397e+00 3.68 -1.161839532e+00 -1.161839532e+00 3.70 -1.122509994e+00 -1.122509994e+00 3.72 -1.084228739e+00 -1.084228739e+00 3.74 -1.046979204e+00 -1.046979204e+00 3.76 -1.010744379e+00 -1.010744379e+00 3.78 -9.755068720e-01 -9.755068720e-01 3.80 -9.412489711e-01 -9.412489711e-01 3.82 -9.079527021e-01 -9.079527021e-01 3.84 -8.755998801e-01 -8.755998801e-01 3.86 -8.441721589e-01 -8.441721589e-01 3.88 -8.136510755e-01 -8.136510755e-01 3.90 -7.840180911e-01 -7.840180911e-01 3.92 -7.552546301e-01 -7.552546301e-01 3.94 -7.273421140e-01 -7.273421140e-01 3.96 -7.002619942e-01 -7.002619942e-01 3.98 -6.739957813e-01 -6.739957813e-01 4.00 -6.485250714e-01 -6.485250714e-01 4.02 -6.238315713e-01 -6.238315713e-01 4.04 -5.998971203e-01 -5.998971203e-01 4.06 -5.767037107e-01 -5.767037107e-01 4.08 -5.542335059e-01 -5.542335059e-01 4.10 -5.324688570e-01 -5.324688570e-01 4.12 -5.113923176e-01 -5.113923176e-01 4.14 -4.909866570e-01 -4.909866570e-01 4.16 -4.712348721e-01 -4.712348721e-01 4.18 -4.521201979e-01 -4.521201979e-01 4.20 -4.336261166e-01 -4.336261166e-01 4.22 -4.157363655e-01 -4.157363655e-01 4.24 -3.984349443e-01 -3.984349443e-01 4.26 -3.817061207e-01 -3.817061207e-01 4.28 -3.655344355e-01 -3.655344355e-01 4.30 -3.499047067e-01 -3.499047067e-01 4.32 -3.348020330e-01 -3.348020330e-01 4.34 -3.202117961e-01 -3.202117961e-01 4.36 -3.061196627e-01 -3.061196627e-01 4.38 -2.925115860e-01 -2.925115860e-01 4.40 -2.793738058e-01 -2.793738058e-01 4.42 -2.666928494e-01 -2.666928494e-01 4.44 -2.544555306e-01 -2.544555306e-01 4.46 -2.426489493e-01 -2.426489493e-01 4.48 -2.312604900e-01 -2.312604900e-01 4.50 -2.202778207e-01 -2.202778207e-01 4.52 -2.096888901e-01 -2.096888901e-01 4.54 -1.994819263e-01 -1.994819263e-01 4.56 -1.896454338e-01 -1.896454338e-01 4.58 -1.801681904e-01 -1.801681904e-01 4.60 -1.710392451e-01 -1.710392451e-01 4.62 -1.622479139e-01 -1.622479139e-01 4.64 -1.537837770e-01 -1.537837770e-01 4.66 -1.456366749e-01 -1.456366749e-01 4.68 -1.377967050e-01 -1.377967050e-01 4.70 -1.302542175e-01 -1.302542175e-01 4.72 -1.229998115e-01 -1.229998115e-01 4.74 -1.160243311e-01 -1.160243311e-01 4.76 -1.093188611e-01 -1.093188611e-01 4.78 -1.028747226e-01 -1.028747226e-01 4.80 -9.668346955e-02 -9.668346955e-02 4.82 -9.073688345e-02 -9.073688345e-02 4.84 -8.502696970e-02 -8.502696970e-02 4.86 -7.954595299e-02 -7.954595299e-02 4.88 -7.428627302e-02 -7.428627302e-02 4.90 -6.924058005e-02 -6.924058005e-02 4.92 -6.440173064e-02 -6.440173064e-02 4.94 -5.976278318e-02 -5.976278318e-02 4.96 -5.531699363e-02 -5.531699363e-02 4.98 -5.105781116e-02 -5.105781116e-02 5.00 -4.697887387e-02 -4.697887387e-02 5.02 -4.307400450e-02 -4.307400450e-02 5.04 -3.933720623e-02 -3.933720623e-02 5.06 -3.576265849e-02 -3.576265849e-02 5.08 -3.234471277e-02 -3.234471277e-02 5.10 -2.907788859e-02 -2.907788859e-02 5.12 -2.595686941e-02 -2.595686941e-02 5.14 -2.297649861e-02 -2.297649861e-02 5.16 -2.013177560e-02 -2.013177560e-02 5.18 -1.741785191e-02 -1.741785191e-02 5.20 -1.483002735e-02 -1.483002735e-02 5.22 -1.236374626e-02 -1.236374626e-02 5.24 -1.001459379e-02 -1.001459379e-02 5.26 -7.778292274e-03 -7.778292274e-03 5.28 -5.650697617e-03 -5.650697617e-03 5.30 -3.627795814e-03 -3.627795814e-03 5.32 -1.705699475e-03 -1.705699475e-03 5.34 1.193555559e-04 1.193555559e-04 5.36 1.851013522e-03 1.851013522e-03 5.38 3.492802012e-03 3.492802012e-03 5.40 5.048135151e-03 5.048135151e-03 5.42 6.520316726e-03 6.520316726e-03 5.44 7.912543245e-03 7.912543245e-03 5.46 9.227906933e-03 9.227906933e-03 5.48 1.046939866e-02 1.046939866e-02 5.50 1.163991082e-02 1.163991082e-02 5.52 1.274224010e-02 1.274224010e-02 5.54 1.377909025e-02 1.377909025e-02 5.56 1.475307476e-02 1.475307476e-02 5.58 1.566671945e-02 1.566671945e-02 5.60 1.652246503e-02 1.652246503e-02 5.62 1.732266960e-02 1.732266960e-02 5.64 1.806961109e-02 1.806961109e-02 5.66 1.876548961e-02 1.876548961e-02 5.68 1.941242976e-02 1.941242976e-02 5.70 2.001248291e-02 2.001248291e-02 5.72 2.056762941e-02 2.056762941e-02 5.74 2.107978070e-02 2.107978070e-02 5.76 2.155078140e-02 2.155078140e-02 5.78 2.198241139e-02 2.198241139e-02 5.80 2.237638776e-02 2.237638776e-02 5.82 2.273436673e-02 2.273436673e-02 5.84 2.305794557e-02 2.305794557e-02 5.86 2.334866440e-02 2.334866440e-02 5.88 2.360800799e-02 2.360800799e-02 5.90 2.383740748e-02 2.383740748e-02 5.92 2.403824206e-02 2.403824206e-02 5.94 2.421184066e-02 2.421184066e-02 5.96 2.435948348e-02 2.435948348e-02 5.98 2.448240359e-02 2.448240359e-02 6.00 2.458178842e-02 2.458178842e-02