# 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 = AlNi # 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 1.301766894e+02 1.301766894e+02 nan nan 0.80 nan nan nan nan 1.197408960e+02 1.197408960e+02 nan nan 0.82 nan nan nan nan 1.102411880e+02 1.102411880e+02 nan nan 0.84 nan nan nan nan 1.016347916e+02 1.016347916e+02 nan nan 0.86 nan nan nan nan 9.385034920e+01 9.385034920e+01 nan nan 0.88 nan nan nan nan 8.676995424e+01 8.676995424e+01 nan nan 0.90 1.311453228e+02 1.311453228e+02 nan nan 8.032163557e+01 8.032163557e+01 nan nan 0.92 1.225090159e+02 1.225090159e+02 nan nan 7.440714413e+01 7.440714413e+01 nan nan 0.94 1.145729880e+02 1.145729880e+02 nan nan 6.895833764e+01 6.895833764e+01 nan nan 0.96 1.072991116e+02 1.072991116e+02 nan nan 6.394879872e+01 6.394879872e+01 nan nan 0.98 1.006275576e+02 1.006275576e+02 nan nan 5.936837753e+01 5.936837753e+01 nan nan 1.00 9.441676300e+01 9.441676300e+01 1.246410415e+02 1.246410415e+02 5.517185589e+01 5.517185589e+01 1.313003649e+02 1.313003649e+02 1.02 8.860339516e+01 8.860339516e+01 1.174435879e+02 1.174435879e+02 5.131521870e+01 5.131521870e+01 1.236450223e+02 1.236450223e+02 1.04 8.320775157e+01 8.320775157e+01 1.107364886e+02 1.107364886e+02 4.775091271e+01 4.775091271e+01 1.165284306e+02 1.165284306e+02 1.06 7.816590454e+01 7.816590454e+01 1.045044163e+02 1.045044163e+02 4.446483619e+01 4.446483619e+01 1.098917373e+02 1.098917373e+02 1.08 7.343145538e+01 7.343145538e+01 9.867732125e+01 9.867732125e+01 4.141284248e+01 4.141284248e+01 1.036834077e+02 1.036834077e+02 1.10 6.898545443e+01 6.898545443e+01 9.321593455e+01 9.321593455e+01 3.858271238e+01 3.858271238e+01 9.787016616e+01 9.787016616e+01 1.12 6.483226599e+01 6.483226599e+01 8.811353550e+01 8.811353550e+01 3.597480148e+01 3.597480148e+01 9.244671401e+01 9.244671401e+01 1.14 6.093658892e+01 6.093658892e+01 8.331079670e+01 8.331079670e+01 3.356445893e+01 3.356445893e+01 8.737368498e+01 8.737368498e+01 1.16 5.726428275e+01 5.726428275e+01 7.878284742e+01 7.878284742e+01 3.134254656e+01 3.134254656e+01 8.260852464e+01 8.260852464e+01 1.18 5.377750742e+01 5.377750742e+01 7.452000518e+01 7.452000518e+01 2.929260470e+01 2.929260470e+01 7.810532452e+01 7.810532452e+01 1.20 5.047350495e+01 5.047350495e+01 7.047665669e+01 7.047665669e+01 2.738405583e+01 2.738405583e+01 7.382689161e+01 7.382689161e+01 1.22 4.735291283e+01 4.735291283e+01 6.660371510e+01 6.660371510e+01 2.559038752e+01 2.559038752e+01 6.977047802e+01 6.977047802e+01 1.24 4.437781285e+01 4.437781285e+01 6.289934731e+01 6.289934731e+01 2.390439847e+01 2.390439847e+01 6.592341626e+01 6.592341626e+01 1.26 4.153740762e+01 4.153740762e+01 5.937791402e+01 5.937791402e+01 2.232409751e+01 2.232409751e+01 6.225832215e+01 6.225832215e+01 1.28 3.883068369e+01 3.883068369e+01 5.600189373e+01 5.600189373e+01 2.082764123e+01 2.082764123e+01 5.875551719e+01 5.875551719e+01 1.30 3.623831055e+01 3.623831055e+01 5.275398518e+01 5.275398518e+01 1.941419216e+01 1.941419216e+01 5.540691080e+01 5.540691080e+01 1.32 3.376085877e+01 3.376085877e+01 4.962809953e+01 4.962809953e+01 1.808638968e+01 1.808638968e+01 5.221111461e+01 5.221111461e+01 1.34 3.142572590e+01 3.142572590e+01 4.664022148e+01 4.664022148e+01 1.684328042e+01 1.684328042e+01 4.915910611e+01 4.915910611e+01 1.36 2.923545050e+01 2.923545050e+01 4.379415000e+01 4.379415000e+01 1.568661854e+01 1.568661854e+01 4.624312714e+01 4.624312714e+01 1.38 2.717458599e+01 2.717458599e+01 4.107646056e+01 4.107646056e+01 1.460459901e+01 1.460459901e+01 4.346087922e+01 4.346087922e+01 1.40 2.523322297e+01 2.523322297e+01 3.848098575e+01 3.848098575e+01 1.358937886e+01 1.358937886e+01 4.080319701e+01 4.080319701e+01 1.42 2.339995793e+01 2.339995793e+01 3.599666525e+01 3.599666525e+01 1.263242690e+01 1.263242690e+01 3.825770845e+01 3.825770845e+01 1.44 2.166190657e+01 2.166190657e+01 3.361687746e+01 3.361687746e+01 1.172659270e+01 1.172659270e+01 3.581100112e+01 3.581100112e+01 1.46 2.000521608e+01 2.000521608e+01 3.135111464e+01 3.135111464e+01 1.087137604e+01 1.087137604e+01 3.346145914e+01 3.346145914e+01 1.48 1.842147321e+01 1.842147321e+01 2.919881466e+01 2.919881466e+01 1.006210973e+01 1.006210973e+01 3.121689401e+01 3.121689401e+01 1.50 1.691590132e+01 1.691590132e+01 2.714750512e+01 2.714750512e+01 9.290421639e+00 9.290421639e+00 2.907628899e+01 2.907628899e+01 1.52 1.549709091e+01 1.549709091e+01 2.518834729e+01 2.518834729e+01 8.552152665e+00 8.552152665e+00 2.703567990e+01 2.703567990e+01 1.54 1.416865072e+01 1.416865072e+01 2.331427815e+01 2.331427815e+01 7.846179089e+00 7.846179089e+00 2.508816375e+01 2.508816375e+01 1.56 1.292498530e+01 1.292498530e+01 2.151415265e+01 2.151415265e+01 7.167889304e+00 7.167889304e+00 2.323049534e+01 2.323049534e+01 1.58 1.175800968e+01 1.175800968e+01 1.978029653e+01 1.978029653e+01 6.513057834e+00 6.513057834e+00 2.146367414e+01 2.146367414e+01 1.60 1.066065330e+01 1.066065330e+01 1.812109737e+01 1.812109737e+01 5.883637603e+00 5.883637603e+00 1.978441905e+01 1.978441905e+01 1.62 9.626092957e+00 9.626092957e+00 1.655738757e+01 1.655738757e+01 5.286322320e+00 5.286322320e+00 1.818734557e+01 1.818734557e+01 1.64 8.650001063e+00 8.650001063e+00 1.508821630e+01 1.508821630e+01 4.719043151e+00 4.719043151e+00 1.667397778e+01 1.667397778e+01 1.66 7.734739920e+00 7.734739920e+00 1.370501653e+01 1.370501653e+01 4.177177250e+00 4.177177250e+00 1.524633194e+01 1.524633194e+01 1.68 6.880169823e+00 6.880169823e+00 1.240659178e+01 1.240659178e+01 3.658987566e+00 3.658987566e+00 1.389796886e+01 1.389796886e+01 1.70 6.079172832e+00 6.079172832e+00 1.119031065e+01 1.119031065e+01 3.164082547e+00 3.164082547e+00 1.262295505e+01 1.262295505e+01 1.72 5.325039431e+00 5.325039431e+00 1.005087400e+01 1.005087400e+01 2.692066940e+00 2.692066940e+00 1.141798435e+01 1.141798435e+01 1.74 4.612152988e+00 4.612152988e+00 8.981038874e+00 8.981038874e+00 2.241188078e+00 2.241188078e+00 1.027750996e+01 1.027750996e+01 1.76 3.937464382e+00 3.937464382e+00 7.972465403e+00 7.972465403e+00 1.809059551e+00 1.809059551e+00 9.199602400e+00 9.199602400e+00 1.78 3.298744063e+00 3.298744063e+00 7.016934468e+00 7.016934468e+00 1.393499705e+00 1.393499705e+00 8.186121774e+00 8.186121774e+00 1.80 2.693192547e+00 2.693192547e+00 6.108695628e+00 6.108695628e+00 9.934954605e-01 9.934954605e-01 7.236136989e+00 7.236136989e+00 1.82 2.122726093e+00 2.122726093e+00 5.248705071e+00 5.248705071e+00 6.109570616e-01 6.109570616e-01 6.347012542e+00 6.347012542e+00 1.84 1.593589317e+00 1.593589317e+00 4.444409268e+00 4.444409268e+00 2.502038961e-01 2.502038961e-01 5.516748421e+00 5.516748421e+00 1.86 1.104795613e+00 1.104795613e+00 3.696554614e+00 3.696554614e+00 -8.824369234e-02 -8.824369234e-02 4.740984149e+00 4.740984149e+00 1.88 6.503876251e-01 6.503876251e-01 3.000403395e+00 3.000403395e+00 -4.064980070e-01 -4.064980070e-01 4.014712893e+00 4.014712893e+00 1.90 2.251193320e-01 2.251193320e-01 2.352515427e+00 2.352515427e+00 -7.065368758e-01 -7.065368758e-01 3.334521535e+00 3.334521535e+00 1.92 -1.747767462e-01 -1.747767462e-01 1.749399707e+00 1.749399707e+00 -9.902207134e-01 -9.902207134e-01 2.697907207e+00 2.697907207e+00 1.94 -5.498071657e-01 -5.498071657e-01 1.188111772e+00 1.188111772e+00 -1.257901521e+00 -1.257901521e+00 2.101460403e+00 2.101460403e+00 1.96 -8.990309246e-01 -8.990309246e-01 6.676029627e-01 6.676029627e-01 -1.507926228e+00 -1.507926228e+00 1.540872603e+00 1.540872603e+00 1.98 -1.222180142e+00 -1.222180142e+00 1.880333535e-01 1.880333535e-01 -1.738090788e+00 -1.738090788e+00 1.012762717e+00 1.012762717e+00 2.00 -1.520057986e+00 -1.520057986e+00 -2.521905768e-01 -2.521905768e-01 -1.949476475e+00 -1.949476475e+00 5.160262692e-01 5.160262692e-01 2.02 -1.793814205e+00 -1.793814205e+00 -6.561058680e-01 -6.561058680e-01 -2.145334582e+00 -2.145334582e+00 5.135385489e-02 5.135385489e-02 2.04 -2.044449282e+00 -2.044449282e+00 -1.027625748e+00 -1.027625748e+00 -2.326994696e+00 -2.326994696e+00 -3.824132190e-01 -3.824132190e-01 2.06 -2.272795743e+00 -2.272795743e+00 -1.371645516e+00 -1.371645516e+00 -2.494478259e+00 -2.494478259e+00 -7.865720703e-01 -7.865720703e-01 2.08 -2.479664871e+00 -2.479664871e+00 -1.692985611e+00 -1.692985611e+00 -2.647768076e+00 -2.647768076e+00 -1.160806420e+00 -1.160806420e+00 2.10 -2.666016125e+00 -2.666016125e+00 -1.995589679e+00 -1.995589679e+00 -2.786980695e+00 -2.786980695e+00 -1.504853967e+00 -1.504853967e+00 2.12 -2.833233628e+00 -2.833233628e+00 -2.282519575e+00 -2.282519575e+00 -2.911962829e+00 -2.911962829e+00 -1.819676916e+00 -1.819676916e+00 2.14 -2.983136259e+00 -2.983136259e+00 -2.554802056e+00 -2.554802056e+00 -3.021929319e+00 -3.021929319e+00 -2.108003672e+00 -2.108003672e+00 2.16 -3.117370984e+00 -3.117370984e+00 -2.810149422e+00 -2.810149422e+00 -3.115215502e+00 -3.115215502e+00 -2.372147552e+00 -2.372147552e+00 2.18 -3.237051339e+00 -3.237051339e+00 -3.044229273e+00 -3.044229273e+00 -3.190049005e+00 -3.190049005e+00 -2.613990566e+00 -2.613990566e+00 2.20 -3.343252488e+00 -3.343252488e+00 -3.254691955e+00 -3.254691955e+00 -3.247525619e+00 -3.247525619e+00 -2.835279416e+00 -2.835279416e+00 2.22 -3.437468013e+00 -3.437468013e+00 -3.443143187e+00 -3.443143187e+00 -3.291747551e+00 -3.291747551e+00 -3.037480117e+00 -3.037480117e+00 2.24 -3.521853827e+00 -3.521853827e+00 -3.611353857e+00 -3.611353857e+00 -3.325179229e+00 -3.325179229e+00 -3.221620381e+00 -3.221620381e+00 2.26 -3.598295273e+00 -3.598295273e+00 -3.760418006e+00 -3.760418006e+00 -3.348635158e+00 -3.348635158e+00 -3.388553342e+00 -3.388553342e+00 2.28 -3.666831850e+00 -3.666831850e+00 -3.891500263e+00 -3.891500263e+00 -3.362736015e+00 -3.362736015e+00 -3.539455057e+00 -3.539455057e+00 2.30 -3.727574533e+00 -3.727574533e+00 -4.005941319e+00 -4.005941319e+00 -3.368110342e+00 -3.368110342e+00 -3.675623932e+00 -3.675623932e+00 2.32 -3.781422483e+00 -3.781422483e+00 -4.104968005e+00 -4.104968005e+00 -3.365380682e+00 -3.365380682e+00 -3.798488982e+00 -3.798488982e+00 2.34 -3.829253472e+00 -3.829253472e+00 -4.189219180e+00 -4.189219180e+00 -3.355135608e+00 -3.355135608e+00 -3.909332003e+00 -3.909332003e+00 2.36 -3.871704338e+00 -3.871704338e+00 -4.258903561e+00 -4.258903561e+00 -3.337882583e+00 -3.337882583e+00 -4.008496793e+00 -4.008496793e+00 2.38 -3.909045747e+00 -3.909045747e+00 -4.314359956e+00 -4.314359956e+00 -3.313940383e+00 -3.313940383e+00 -4.094876289e+00 -4.094876289e+00 2.40 -3.941091854e+00 -3.941091854e+00 -4.356730162e+00 -4.356730162e+00 -3.283354891e+00 -3.283354891e+00 -4.167270937e+00 -4.167270937e+00 2.42 -3.966776485e+00 -3.966776485e+00 -4.387903725e+00 -4.387903725e+00 -3.246003831e+00 -3.246003831e+00 -4.226198426e+00 -4.226198426e+00 2.44 -3.983685907e+00 -3.983685907e+00 -4.409274537e+00 -4.409274537e+00 -3.201915982e+00 -3.201915982e+00 -4.273572566e+00 -4.273572566e+00 2.46 -3.989304602e+00 -3.989304602e+00 -4.421546269e+00 -4.421546269e+00 -3.151205855e+00 -3.151205855e+00 -4.311974447e+00 -4.311974447e+00 2.48 -3.984414494e+00 -3.984414494e+00 -4.425356021e+00 -4.425356021e+00 -3.093958934e+00 -3.093958934e+00 -4.343202751e+00 -4.343202751e+00 2.50 -3.972255538e+00 -3.972255538e+00 -4.421242402e+00 -4.421242402e+00 -3.030454149e+00 -3.030454149e+00 -4.367646889e+00 -4.367646889e+00 2.52 -3.954523466e+00 -3.954523466e+00 -4.409579801e+00 -4.409579801e+00 -2.961560139e+00 -2.961560139e+00 -4.384982828e+00 -4.384982828e+00 2.54 -3.931712383e+00 -3.931712383e+00 -4.390606306e+00 -4.390606306e+00 -2.888778113e+00 -2.888778113e+00 -4.394566902e+00 -4.394566902e+00 2.56 -3.904174859e+00 -3.904174859e+00 -4.364447161e+00 -4.364447161e+00 -2.813511882e+00 -2.813511882e+00 -4.396333901e+00 -4.396333901e+00 2.58 -3.872258306e+00 -3.872258306e+00 -4.331131650e+00 -4.331131650e+00 -2.736409890e+00 -2.736409890e+00 -4.390765015e+00 -4.390765015e+00 2.60 -3.836292772e+00 -3.836292772e+00 -4.290656379e+00 -4.290656379e+00 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