# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1995--Angelo-J-E-Moody-N-R-Baskes-M-I--Ni-Al-H # implementation = 1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1 # composition = HNi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 1.495360870e+02 1.495360870e+02 nan nan 0.80 nan nan nan nan 1.349455214e+02 1.349455214e+02 nan nan 0.82 nan nan nan nan 1.217093377e+02 1.217093377e+02 nan nan 0.84 nan nan nan nan 1.096755012e+02 1.096755012e+02 nan nan 0.86 nan nan nan nan 9.871354525e+01 9.871354525e+01 nan nan 0.88 nan nan nan nan 8.871526225e+01 8.871526225e+01 nan nan 0.90 1.450547123e+02 1.450547123e+02 nan nan 7.960418060e+01 7.960418060e+01 nan nan 0.92 1.323783524e+02 1.323783524e+02 nan nan 7.128119667e+01 7.128119667e+01 nan nan 0.94 1.207853778e+02 1.207853778e+02 nan nan 6.367655301e+01 6.367655301e+01 nan nan 0.96 1.101735997e+02 1.101735997e+02 nan nan 5.670131061e+01 5.670131061e+01 nan nan 0.98 1.004480481e+02 1.004480481e+02 nan nan 5.029222108e+01 5.029222108e+01 nan nan 1.00 9.155162845e+01 9.155162845e+01 1.316136261e+02 1.316136261e+02 4.441636742e+01 4.441636742e+01 1.410506657e+02 1.410506657e+02 1.02 8.343032858e+01 8.343032858e+01 1.209263218e+02 1.209263218e+02 3.902751736e+01 3.902751736e+01 1.298099487e+02 1.298099487e+02 1.04 7.600259891e+01 7.600259891e+01 1.111566751e+02 1.111566751e+02 3.409248369e+01 3.409248369e+01 1.195035625e+02 1.195035625e+02 1.06 6.917433534e+01 6.917433534e+01 1.022287017e+02 1.022287017e+02 2.957729033e+01 2.957729033e+01 1.100449011e+02 1.100449011e+02 1.08 6.289515061e+01 6.289515061e+01 9.402416335e+01 9.402416335e+01 2.542406586e+01 2.542406586e+01 1.013418244e+02 1.013418244e+02 1.10 5.710225594e+01 5.710225594e+01 8.645498902e+01 8.645498902e+01 2.159992923e+01 2.159992923e+01 9.332390973e+01 9.332390973e+01 1.12 5.174740040e+01 5.174740040e+01 7.948830996e+01 7.948830996e+01 1.812635037e+01 1.812635037e+01 8.592754822e+01 8.592754822e+01 1.14 4.679897211e+01 4.679897211e+01 7.307761690e+01 7.307761690e+01 1.509680531e+01 1.509680531e+01 7.909154409e+01 7.909154409e+01 1.16 4.219369672e+01 4.219369672e+01 6.715132070e+01 6.715132070e+01 1.247580736e+01 1.247580736e+01 7.276327540e+01 7.276327540e+01 1.18 3.787843522e+01 3.787843522e+01 6.164422545e+01 6.164422545e+01 1.019942286e+01 1.019942286e+01 6.689816624e+01 6.689816624e+01 1.20 3.383388979e+01 3.383388979e+01 5.652107093e+01 5.652107093e+01 8.225546577e+00 8.225546577e+00 6.145472843e+01 6.145472843e+01 1.22 3.004607539e+01 3.004607539e+01 5.175124127e+01 5.175124127e+01 6.517377615e+00 6.517377615e+00 5.640714011e+01 5.640714011e+01 1.24 2.649797288e+01 2.649797288e+01 4.730446040e+01 4.730446040e+01 5.039404839e+00 5.039404839e+00 5.173150104e+01 5.173150104e+01 1.26 2.317842314e+01 2.317842314e+01 4.314488174e+01 4.314488174e+01 3.757041170e+00 3.757041170e+00 4.739451495e+01 4.739451495e+01 1.28 2.009738112e+01 2.009738112e+01 3.923678090e+01 3.923678090e+01 2.641873870e+00 2.641873870e+00 4.334948409e+01 4.334948409e+01 1.30 1.724394808e+01 1.724394808e+01 3.556044525e+01 3.556044525e+01 1.676741781e+00 1.676741781e+00 3.955473317e+01 3.955473317e+01 1.32 1.461786192e+01 1.461786192e+01 3.210318214e+01 3.210318214e+01 8.502142301e-01 8.502142301e-01 3.597967666e+01 3.597967666e+01 1.34 1.228601262e+01 1.228601262e+01 2.885111163e+01 2.885111163e+01 1.446087241e-01 1.446087241e-01 3.260830605e+01 3.260830605e+01 1.36 1.022551308e+01 1.022551308e+01 2.579109985e+01 2.579109985e+01 -4.605190508e-01 -4.605190508e-01 2.942707744e+01 2.942707744e+01 1.38 8.409554042e+00 8.409554042e+00 2.291669357e+01 2.291669357e+01 -9.806913470e-01 -9.806913470e-01 2.641860477e+01 2.641860477e+01 1.40 6.812960968e+00 6.812960968e+00 2.020580743e+01 2.020580743e+01 -1.429193951e+00 -1.429193951e+00 2.357588638e+01 2.357588638e+01 1.42 5.408696034e+00 5.408696034e+00 1.763766968e+01 1.763766968e+01 -1.814577009e+00 -1.814577009e+00 2.089136383e+01 2.089136383e+01 1.44 4.168420569e+00 4.168420569e+00 1.520729169e+01 1.520729169e+01 -2.142098372e+00 -2.142098372e+00 1.834611443e+01 1.834611443e+01 1.46 3.070170070e+00 3.070170070e+00 1.298909010e+01 1.298909010e+01 -2.415598133e+00 -2.415598133e+00 1.593083164e+01 1.593083164e+01 1.48 2.099806774e+00 2.099806774e+00 1.100786091e+01 1.100786091e+01 -2.639128961e+00 -2.639128961e+00 1.371746334e+01 1.371746334e+01 1.50 1.248138724e+00 1.248138724e+00 9.243412298e+00 9.243412298e+00 -2.819422930e+00 -2.819422930e+00 1.173933672e+01 1.173933672e+01 1.52 5.084765333e-01 5.084765333e-01 7.676991550e+00 7.676991550e+00 -2.963505957e+00 -2.963505957e+00 9.973399048e+00 9.973399048e+00 1.54 -1.305413715e-01 -1.305413715e-01 6.290605855e+00 6.290605855e+00 -3.076466660e+00 -3.076466660e+00 8.397437962e+00 8.397437962e+00 1.56 -6.827796161e-01 -6.827796161e-01 5.065442766e+00 5.065442766e+00 -3.162858562e+00 -3.162858562e+00 6.991571713e+00 6.991571713e+00 1.58 -1.160437401e+00 -1.160437401e+00 3.980469043e+00 3.980469043e+00 -3.227303442e+00 -3.227303442e+00 5.737512703e+00 5.737512703e+00 1.60 -1.574659740e+00 -1.574659740e+00 3.015928886e+00 3.015928886e+00 -3.274172851e+00 -3.274172851e+00 4.618854257e+00 4.618854257e+00 1.62 -1.933074425e+00 -1.933074425e+00 2.158938598e+00 2.158938598e+00 -3.307073762e+00 -3.307073762e+00 3.623266623e+00 3.623266623e+00 1.64 -2.241500518e+00 -2.241500518e+00 1.399470625e+00 1.399470625e+00 -3.328941109e+00 -3.328941109e+00 2.741219096e+00 2.741219096e+00 1.66 -2.504577810e+00 -2.504577810e+00 7.286267977e-01 7.286267977e-01 -3.341148934e+00 -3.341148934e+00 1.963547863e+00 1.963547863e+00 1.68 -2.725438348e+00 -2.725438348e+00 1.387934418e-01 1.387934418e-01 -3.341954104e+00 -3.341954104e+00 1.280956725e+00 1.280956725e+00 1.70 -2.907074267e+00 -2.907074267e+00 -3.780051782e-01 -3.780051782e-01 -3.328435620e+00 -3.328435620e+00 6.840298578e-01 6.840298578e-01 1.72 -3.054432684e+00 -3.054432684e+00 -8.299816166e-01 -8.299816166e-01 -3.301223997e+00 -3.301223997e+00 1.622486498e-01 1.622486498e-01 1.74 -3.172727897e+00 -3.172727897e+00 -1.224226140e+00 -1.224226140e+00 -3.264736913e+00 -3.264736913e+00 -2.959231609e-01 -2.959231609e-01 1.76 -3.265726041e+00 -3.265726041e+00 -1.567401882e+00 -1.567401882e+00 -3.222924940e+00 -3.222924940e+00 -6.990174339e-01 -6.990174339e-01 1.78 -3.336598926e+00 -3.336598926e+00 -1.865743356e+00 -1.865743356e+00 -3.177060227e+00 -3.177060227e+00 -1.051698524e+00 -1.051698524e+00 1.80 -3.388266712e+00 -3.388266712e+00 -2.124743846e+00 -2.124743846e+00 -3.127971270e+00 -3.127971270e+00 -1.359174672e+00 -1.359174672e+00 1.82 -3.423440470e+00 -3.423440470e+00 -2.348419584e+00 -2.348419584e+00 -3.076379050e+00 -3.076379050e+00 -1.627205150e+00 -1.627205150e+00 1.84 -3.444664908e+00 -3.444664908e+00 -2.538833543e+00 -2.538833543e+00 -3.022917950e+00 -3.022917950e+00 -1.860611061e+00 -1.860611061e+00 1.86 -3.454318027e+00 -3.454318027e+00 -2.697846483e+00 -2.697846483e+00 -2.968171268e+00 -2.968171268e+00 -2.063131167e+00 -2.063131167e+00 1.88 -3.454529600e+00 -3.454529600e+00 -2.829531085e+00 -2.829531085e+00 -2.912717306e+00 -2.912717306e+00 -2.237855884e+00 -2.237855884e+00 1.90 -3.446836704e+00 -3.446836704e+00 -2.938751677e+00 -2.938751677e+00 -2.857098661e+00 -2.857098661e+00 -2.387296076e+00 -2.387296076e+00 1.92 -3.431465552e+00 -3.431465552e+00 -3.029114771e+00 -3.029114771e+00 -2.801726828e+00 -2.801726828e+00 -2.513623251e+00 -2.513623251e+00 1.94 -3.406915147e+00 -3.406915147e+00 -3.102999110e+00 -3.102999110e+00 -2.746914674e+00 -2.746914674e+00 -2.619678368e+00 -2.619678368e+00 1.96 -3.372269342e+00 -3.372269342e+00 -3.162461676e+00 -3.162461676e+00 -2.692924851e+00 -2.692924851e+00 -2.708908325e+00 -2.708908325e+00 1.98 -3.330205301e+00 -3.330205301e+00 -3.209338277e+00 -3.209338277e+00 -2.639954366e+00 -2.639954366e+00 -2.783938189e+00 -2.783938189e+00 2.00 -3.283982335e+00 -3.283982335e+00 -3.245200679e+00 -3.245200679e+00 -2.588082793e+00 -2.588082793e+00 -2.846741241e+00 -2.846741241e+00 2.02 -3.234738984e+00 -3.234738984e+00 -3.271266150e+00 -3.271266150e+00 -2.537166394e+00 -2.537166394e+00 -2.898828874e+00 -2.898828874e+00 2.04 -3.183047051e+00 -3.183047051e+00 -3.288218962e+00 -3.288218962e+00 -2.486709362e+00 -2.486709362e+00 -2.941107665e+00 -2.941107665e+00 2.06 -3.129386560e+00 -3.129386560e+00 -3.296149681e+00 -3.296149681e+00 -2.436002851e+00 -2.436002851e+00 -2.974060267e+00 -2.974060267e+00 2.08 -3.074195952e+00 -3.074195952e+00 -3.294847599e+00 -3.294847599e+00 -2.384967979e+00 -2.384967979e+00 -2.998252454e+00 -2.998252454e+00 2.10 -3.017919083e+00 -3.017919083e+00 -3.284012984e+00 -3.284012984e+00 -2.334440659e+00 -2.334440659e+00 -3.014184190e+00 -3.014184190e+00 2.12 -2.961036439e+00 -2.961036439e+00 -3.263155210e+00 -3.263155210e+00 -2.284915937e+00 -2.284915937e+00 -3.022074011e+00 -3.022074011e+00 2.14 -2.903996758e+00 -2.903996758e+00 -3.232205479e+00 -3.232205479e+00 -2.236418865e+00 -2.236418865e+00 -3.021830780e+00 -3.021830780e+00 2.16 -2.847088588e+00 -2.847088588e+00 -3.193068447e+00 -3.193068447e+00 -2.188931154e+00 -2.188931154e+00 -3.013085297e+00 -3.013085297e+00 2.18 -2.790513311e+00 -2.790513311e+00 -3.149521814e+00 -3.149521814e+00 -2.142428672e+00 -2.142428672e+00 -2.995460689e+00 -2.995460689e+00 2.20 -2.734443874e+00 -2.734443874e+00 -3.103519477e+00 -3.103519477e+00 -2.096886046e+00 -2.096886046e+00 -2.969497531e+00 -2.969497531e+00 2.22 -2.679030136e+00 -2.679030136e+00 -3.055665602e+00 -3.055665602e+00 -2.052275521e+00 -2.052275521e+00 -2.937977139e+00 -2.937977139e+00 2.24 -2.624400100e+00 -2.624400100e+00 -3.006489131e+00 -3.006489131e+00 -2.008573092e+00 -2.008573092e+00 -2.904387557e+00 -2.904387557e+00 2.26 -2.570659314e+00 -2.570659314e+00 -2.956514960e+00 -2.956514960e+00 -1.965758104e+00 -1.965758104e+00 -2.869977339e+00 -2.869977339e+00 2.28 -2.517887257e+00 -2.517887257e+00 -2.906263017e+00 -2.906263017e+00 -1.923815954e+00 -1.923815954e+00 -2.835106561e+00 -2.835106561e+00 2.30 -2.466129476e+00 -2.466129476e+00 -2.856224865e+00 -2.856224865e+00 -1.882740076e+00 -1.882740076e+00 -2.800002941e+00 -2.800002941e+00 2.32 -2.415385492e+00 -2.415385492e+00 -2.806806520e+00 -2.806806520e+00 -1.842532716e+00 -1.842532716e+00 -2.764944700e+00 -2.764944700e+00 2.34 -2.365604206e+00 -2.365604206e+00 -2.758200821e+00 -2.758200821e+00 -1.803210835e+00 -1.803210835e+00 -2.730133046e+00 -2.730133046e+00 2.36 -2.316726020e+00 -2.316726020e+00 -2.710260044e+00 -2.710260044e+00 -1.764803524e+00 -1.764803524e+00 -2.695464708e+00 -2.695464708e+00 2.38 -2.268825664e+00 -2.268825664e+00 -2.662554709e+00 -2.662554709e+00 -1.727356606e+00 -1.727356606e+00 -2.660598167e+00 -2.660598167e+00 2.40 -2.222175143e+00 -2.222175143e+00 -2.614793659e+00 -2.614793659e+00 -1.690932265e+00 -1.690932265e+00 -2.625338815e+00 -2.625338815e+00 2.42 -2.176955341e+00 -2.176955341e+00 -2.566998257e+00 -2.566998257e+00 -1.655606468e+00 -1.655606468e+00 -2.589787783e+00 -2.589787783e+00 2.44 -2.133222679e+00 -2.133222679e+00 -2.519277075e+00 -2.519277075e+00 -1.621460627e+00 -1.621460627e+00 -2.554095580e+00 -2.554095580e+00 2.46 -2.091023214e+00 -2.091023214e+00 -2.471775085e+00 -2.471775085e+00 -1.588565092e+00 -1.588565092e+00 -2.518395857e+00 -2.518395857e+00 2.48 -2.050399119e+00 -2.050399119e+00 -2.424657414e+00 -2.424657414e+00 -1.556960814e+00 -1.556960814e+00 -2.482804146e+00 -2.482804146e+00 2.50 -2.011386947e+00 -2.011386947e+00 -2.378034613e+00 -2.378034613e+00 -1.526658131e+00 -1.526658131e+00 -2.447417577e+00 -2.447417577e+00 2.52 -1.974016564e+00 -1.974016564e+00 -2.331939063e+00 -2.331939063e+00 -1.497657396e+00 -1.497657396e+00 -2.412314870e+00 -2.412314870e+00 2.54 -1.938303380e+00 -1.938303380e+00 -2.286454779e+00 -2.286454779e+00 -1.469954307e+00 -1.469954307e+00 -2.377557434e+00 -2.377557434e+00 2.56 -1.904246760e+00 -1.904246760e+00 -2.241862191e+00 -2.241862191e+00 -1.443532081e+00 -1.443532081e+00 -2.343193358e+00 -2.343193358e+00 2.58 -1.871820600e+00 -1.871820600e+00 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