# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Cr # implementation = 2024--Mendelev-M-I--Ni-Al-Cr--LAMMPS--ipr1 # composition = AlCr # 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 2024-11-27 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan 1.263106688e+08 1.263106688e+08 nan nan 0.88 nan nan nan nan 9.937044429e+07 9.937044429e+07 nan nan 0.90 nan nan nan nan 7.477660776e+07 7.477660776e+07 nan nan 0.92 nan nan nan nan 5.271048240e+07 5.271048240e+07 nan nan 0.94 nan nan nan nan 3.665435981e+07 3.665435981e+07 nan nan 0.96 nan nan nan nan 2.561584074e+07 2.561584074e+07 nan nan 0.98 nan nan nan nan 1.798507295e+07 1.798507295e+07 nan nan 1.00 1.170519398e+08 1.170519398e+08 nan nan 1.268253662e+07 1.268253662e+07 nan nan 1.02 9.420567446e+07 9.420567446e+07 nan nan 8.979715513e+06 8.979715513e+06 nan nan 1.04 7.308607071e+07 7.308607071e+07 nan nan 6.381992226e+06 6.381992226e+06 nan nan 1.06 5.384324239e+07 5.384324239e+07 nan nan 4.551547169e+06 4.551547169e+06 nan nan 1.08 3.923079130e+07 3.923079130e+07 nan nan 3.256354466e+06 3.256354466e+06 nan nan 1.10 2.868973702e+07 2.868973702e+07 nan nan 2.336208560e+06 2.336208560e+06 nan nan 1.12 2.105412858e+07 2.105412858e+07 8.663471293e+07 8.663471293e+07 1.679953466e+06 1.679953466e+06 1.053890257e+08 1.053890257e+08 1.14 1.550134604e+07 1.550134604e+07 6.768837816e+07 6.768837816e+07 1.210103187e+06 1.210103187e+06 8.544670678e+07 8.544670678e+07 1.16 1.144818996e+07 1.144818996e+07 5.072352274e+07 5.072352274e+07 8.724112727e+05 8.724112727e+05 6.685712704e+07 6.685712704e+07 1.18 8.479286661e+06 8.479286661e+06 3.793403827e+07 3.793403827e+07 6.287448864e+05 6.287448864e+05 5.027343146e+07 5.027343146e+07 1.20 6.297378525e+06 6.297378525e+06 2.845588500e+07 2.845588500e+07 4.521954596e+05 4.521954596e+05 3.776319501e+07 3.776319501e+07 1.22 4.688755840e+06 4.688755840e+06 2.140771148e+07 2.140771148e+07 3.246477865e+05 3.246477865e+05 2.844884504e+07 2.844884504e+07 1.24 3.499158440e+06 3.499158440e+06 1.614943673e+07 1.614943673e+07 2.330857993e+05 2.330857993e+05 2.149110634e+07 2.149110634e+07 1.26 2.616821264e+06 2.616821264e+06 1.221432236e+07 1.221432236e+07 1.672975878e+05 1.672975878e+05 1.627748638e+07 1.627748638e+07 1.28 1.960484378e+06 1.960484378e+06 9.260697050e+06 9.260697050e+06 1.200001538e+05 1.200001538e+05 1.235918465e+07 1.235918465e+07 1.30 1.470864278e+06 1.470864278e+06 7.037456647e+06 7.037456647e+06 8.598677268e+04 8.598677268e+04 9.406041240e+06 9.406041240e+06 1.32 1.104573100e+06 1.104573100e+06 5.359411673e+06 5.359411673e+06 6.152763033e+04 6.152763033e+04 7.174287383e+06 7.174287383e+06 1.34 8.297607580e+05 8.297607580e+05 4.089543387e+06 4.089543387e+06 4.394619105e+04 4.394619105e+04 5.483323113e+06 5.483323113e+06 1.36 6.229787924e+05 6.229787924e+05 3.126143774e+06 3.126143774e+06 3.131856794e+04 3.131856794e+04 4.198908075e+06 4.198908075e+06 1.38 4.669143114e+05 4.669143114e+05 2.393475536e+06 2.393475536e+06 2.225986410e+04 2.225986410e+04 3.220953385e+06 3.220953385e+06 1.40 3.492041088e+05 3.492041088e+05 1.834972713e+06 1.834972713e+06 1.577200850e+04 1.577200850e+04 2.474612842e+06 2.474612842e+06 1.42 2.611048387e+05 2.611048387e+05 1.408263812e+06 1.408263812e+06 1.113511935e+04 1.113511935e+04 1.903749664e+06 1.903749664e+06 1.44 1.951573414e+05 1.951573414e+05 1.081513948e+06 1.081513948e+06 7.829592241e+03 7.829592241e+03 1.466138673e+06 1.466138673e+06 1.46 1.457756306e+05 1.457756306e+05 8.307338378e+05 8.307338378e+05 5.480278777e+03 5.480278777e+03 1.129935112e+06 1.129935112e+06 1.48 1.087944473e+05 1.087944473e+05 6.378038071e+05 6.378038071e+05 3.816474975e+03 3.816474975e+03 8.710647700e+05 8.710647700e+05 1.50 8.110313210e+04 8.110313210e+04 4.890089923e+05 4.890089923e+05 2.643013207e+03 2.643013207e+03 6.712848260e+05 6.712848260e+05 1.52 6.037558747e+04 6.037558747e+04 3.740938751e+05 3.740938751e+05 1.819310573e+03 1.819310573e+03 5.167406394e+05 5.167406394e+05 1.54 4.487024797e+04 4.487024797e+04 2.860148701e+05 2.860148701e+05 1.244238376e+03 1.244238376e+03 3.968993100e+05 3.968993100e+05 1.56 3.328148483e+04 3.328148483e+04 2.186014570e+05 2.186014570e+05 8.451823123e+02 8.451823123e+02 3.044609278e+05 3.044609278e+05 1.58 2.462967871e+04 2.462967871e+04 1.669895748e+05 1.669895748e+05 5.701351257e+02 5.701351257e+02 2.334645602e+05 2.334645602e+05 1.60 1.817945629e+04 1.817945629e+04 1.274701833e+05 1.274701833e+05 3.819653043e+02 3.819653043e+02 1.789218749e+05 1.789218749e+05 1.62 1.337865008e+04 1.337865008e+04 9.721141012e+04 9.721141012e+04 2.542617444e+02 2.542617444e+02 1.370158148e+05 1.370158148e+05 1.64 9.812594781e+03 9.812594781e+03 7.404863935e+04 7.404863935e+04 1.683267333e+02 1.683267333e+02 1.048217949e+05 1.048217949e+05 1.66 7.169882562e+03 7.169882562e+03 5.632557738e+04 5.632557738e+04 1.110061051e+02 1.110061051e+02 8.009628416e+04 8.009628416e+04 1.68 5.216734954e+03 5.216734954e+03 4.277361309e+04 4.277361309e+04 7.312213549e+01 7.312213549e+01 6.111629201e+04 6.111629201e+04 1.70 3.777740763e+03 3.777740763e+03 3.242013474e+04 3.242013474e+04 4.832433798e+01 4.832433798e+01 4.655718758e+04 4.655718758e+04 1.72 2.721350650e+03 2.721350650e+03 2.451896714e+04 2.451896714e+04 3.224329551e+01 3.224329551e+01 3.539959092e+04 3.539959092e+04 1.74 1.948998672e+03 1.948998672e+03 1.849739572e+04 1.849739572e+04 2.189523865e+01 2.189523865e+01 2.685851105e+04 2.685851105e+04 1.76 1.386922193e+03 1.386922193e+03 1.391570244e+04 1.391570244e+04 1.526511286e+01 1.526511286e+01 2.032919466e+04 2.032919466e+04 1.78 9.799993100e+02 9.799993100e+02 1.043620542e+04 1.043620542e+04 1.101027333e+01 1.101027333e+01 1.534570706e+04 1.534570706e+04 1.80 6.871189405e+02 6.871189405e+02 7.799578044e+03 7.799578044e+03 8.248738015e+00 8.248738015e+00 1.154906609e+04 1.154906609e+04 1.82 4.776630080e+02 4.776630080e+02 5.806662399e+03 5.806662399e+03 6.389605861e+00 6.389605861e+00 8.662682928e+03 8.662682928e+03 1.84 3.289137867e+02 3.289137867e+02 4.304594925e+03 4.304594925e+03 5.054485075e+00 5.054485075e+00 6.473547397e+03 6.473547397e+03 1.86 2.241028626e+02 2.241028626e+02 3.176146857e+03 3.176146857e+03 4.027339201e+00 4.027339201e+00 4.817736245e+03 4.817736245e+03 1.88 1.508847426e+02 1.508847426e+02 2.331448294e+03 2.331448294e+03 3.181219964e+00 3.181219964e+00 3.569150970e+03 3.569150970e+03 1.90 1.002149286e+02 1.002149286e+02 1.701688158e+03 1.701688158e+03 2.443258762e+00 2.443258762e+00 2.630871377e+03 2.630871377e+03 1.92 6.550715025e+01 6.550715025e+01 1.234269074e+03 1.234269074e+03 1.772576697e+00 1.772576697e+00 1.928486217e+03 1.928486217e+03 1.94 4.199726093e+01 4.199726093e+01 8.890631542e+02 8.890631542e+02 1.146645425e+00 1.146645425e+00 1.404948568e+03 1.404948568e+03 1.96 2.626448099e+01 2.626448099e+01 6.355077984e+02 6.355077984e+02 5.537411343e-01 5.537411343e-01 1.016590514e+03 1.016590514e+03 1.98 1.587327739e+01 1.587327739e+01 4.503968488e+02 4.503968488e+02 -9.942677831e-03 -9.942677830e-03 7.300469421e+02 7.300469421e+02 2.00 9.104203601e+00 9.104203601e+00 3.161679172e+02 3.161679172e+02 -5.401243187e-01 -5.401243187e-01 5.198816715e+02 5.198816715e+02 2.02 4.755459424e+00 4.755459424e+00 2.195738832e+02 2.195738832e+02 -1.027872142e+00 -1.027872142e+00 3.667540089e+02 3.667540089e+02 2.04 1.997965945e+00 1.997965945e+00 1.506471489e+02 1.506471489e+02 -1.468751835e+00 -1.468751835e+00 2.560024433e+02 2.560024433e+02 2.06 2.670303757e-01 2.670303757e-01 1.019158631e+02 1.019158631e+02 -1.863636309e+00 -1.863636309e+00 1.765510412e+02 1.765510412e+02 2.08 -8.164657421e-01 -8.164657421e-01 6.780625937e+01 6.780625937e+01 -2.217136874e+00 -2.217136874e+00 1.200668535e+02 1.200668535e+02 2.10 -1.503187266e+00 -1.503187266e+00 4.418452689e+01 4.418452689e+01 -2.535940265e+00 -2.535940265e+00 8.031035146e+01 8.031035146e+01 2.12 -1.956397386e+00 -1.956397386e+00 2.800594641e+01 2.800594641e+01 -2.827036284e+00 -2.827036284e+00 5.263431842e+01 5.263431842e+01 2.14 -2.280528980e+00 -2.280528980e+00 1.704729789e+01 1.704729789e+01 -3.095496201e+00 -3.095496201e+00 3.360311139e+01 3.360311139e+01 2.16 -2.541045715e+00 -2.541045715e+00 9.701762195e+00 9.701762195e+00 -3.343778788e+00 -3.343778788e+00 2.069062309e+01 2.069062309e+01 2.18 -2.778417107e+00 -2.778417107e+00 4.820456788e+00 4.820456788e+00 -3.573333945e+00 -3.573333945e+00 1.205176854e+01 1.205176854e+01 2.20 -3.016310640e+00 -3.016310640e+00 1.592648810e+00 1.592648810e+00 -3.785051345e+00 -3.785051345e+00 6.355593147e+00 6.355593147e+00 2.22 -3.265750082e+00 -3.265750082e+00 -5.450189831e-01 -5.450189831e-01 -3.979355972e+00 -3.979355972e+00 2.649873399e+00 2.649873399e+00 2.24 -3.526204936e+00 -3.526204936e+00 -1.977058735e+00 -1.977058735e+00 -4.156319880e+00 -4.156319880e+00 2.613311801e-01 2.613311801e-01 2.26 -3.785878543e+00 -3.785878543e+00 -2.960283791e+00 -2.960283791e+00 -4.315778851e+00 -4.315778851e+00 -1.277794626e+00 -1.277794626e+00 2.28 -4.031548337e+00 -4.031548337e+00 -3.661697775e+00 -3.661697775e+00 -4.457385506e+00 -4.457385506e+00 -2.285951054e+00 -2.285951054e+00 2.30 -4.254906606e+00 -4.254906606e+00 -4.186281478e+00 -4.186281478e+00 -4.580487298e+00 -4.580487298e+00 -2.973754342e+00 -2.973754342e+00 2.32 -4.451787209e+00 -4.451787209e+00 -4.596834888e+00 -4.596834888e+00 -4.684212416e+00 -4.684212416e+00 -3.474058680e+00 -3.474058680e+00 2.34 -4.621036351e+00 -4.621036351e+00 -4.927673599e+00 -4.927673599e+00 -4.767759209e+00 -4.767759209e+00 -3.865668993e+00 -3.865668993e+00 2.36 -4.763699715e+00 -4.763699715e+00 -5.194969769e+00 -5.194969769e+00 -4.830673237e+00 -4.830673237e+00 -4.193536466e+00 -4.193536466e+00 2.38 -4.882425370e+00 -4.882425370e+00 -5.405581322e+00 -5.405581322e+00 -4.873002481e+00 -4.873002481e+00 -4.481347834e+00 -4.481347834e+00 2.40 -4.980921119e+00 -4.980921119e+00 -5.562646892e+00 -5.562646892e+00 -4.895394418e+00 -4.895394418e+00 -4.739695588e+00 -4.739695588e+00 2.42 -5.063361667e+00 -5.063361667e+00 -5.669208004e+00 -5.669208004e+00 -4.899227725e+00 -4.899227725e+00 -4.971683801e+00 -4.971683801e+00 2.44 -5.133662085e+00 -5.133662085e+00 -5.730321583e+00 -5.730321583e+00 -4.886750950e+00 -4.886750950e+00 -5.176721805e+00 -5.176721805e+00 2.46 -5.194539705e+00 -5.194539705e+00 -5.753218178e+00 -5.753218178e+00 -4.860985890e+00 -4.860985890e+00 -5.353365994e+00 -5.353365994e+00 2.48 -5.246918668e+00 -5.246918668e+00 -5.746271298e+00 -5.746271298e+00 -4.825567395e+00 -4.825567395e+00 -5.500703821e+00 -5.500703821e+00 2.50 -5.290927258e+00 -5.290927258e+00 -5.718538707e+00 -5.718538707e+00 -4.784577269e+00 -4.784577269e+00 -5.618567548e+00 -5.618567548e+00 2.52 -5.326486854e+00 -5.326486854e+00 -5.679421041e+00 -5.679421041e+00 -4.742378428e+00 -4.742378428e+00 -5.707615052e+00 -5.707615052e+00 2.54 -5.353492935e+00 -5.353492935e+00 -5.638177449e+00 -5.638177449e+00 -4.703387880e+00 -4.703387880e+00 -5.769345382e+00 -5.769345382e+00 2.56 -5.371967309e+00 -5.371967309e+00 -5.603116936e+00 -5.603116936e+00 -4.671640522e+00 -4.671640522e+00 -5.806022729e+00 -5.806022729e+00 2.58 -5.382034272e+00 -5.382034272e+00 -5.580476861e+00 -5.580476861e+00 -4.650142042e+00 -4.650142042e+00 -5.820481078e+00 -5.820481078e+00 2.60 -5.383880857e+00 -5.383880857e+00 -5.572907550e+00 -5.572907550e+00 -4.639713224e+00 -4.639713224e+00 -5.815789265e+00 -5.815789265e+00 2.62 -5.377870320e+00 -5.377870320e+00 -5.577618395e+00 -5.577618395e+00 -4.637579150e+00 -4.637579150e+00 -5.795051453e+00 -5.795051453e+00 2.64 -5.364609357e+00 -5.364609357e+00 -5.586826744e+00 -5.586826744e+00 -4.637807576e+00 -4.637807576e+00 -5.761620050e+00 -5.761620050e+00 2.66 -5.344942572e+00 -5.344942572e+00 -5.594215580e+00 -5.594215580e+00 -4.634834117e+00 -4.634834117e+00 -5.719118111e+00 -5.719118111e+00 2.68 -5.319897533e+00 -5.319897533e+00 -5.596719299e+00 -5.596719299e+00 -4.624537085e+00 -4.624537085e+00 -5.671442293e+00 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