# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CrNi # 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 2024-03-01 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 -3.725923247e+02 -3.725923247e+02 nan nan 0.82 nan nan nan nan -3.445387998e+02 -3.445387998e+02 nan nan 0.84 nan nan nan nan -3.183615938e+02 -3.183615938e+02 nan nan 0.86 nan nan nan nan -2.939368595e+02 -2.939368595e+02 nan nan 0.88 nan nan nan nan -2.710554973e+02 -2.710554973e+02 nan nan 0.90 -4.060075423e+02 -4.060075423e+02 nan nan -2.494838064e+02 -2.494838064e+02 nan nan 0.92 -3.794675673e+02 -3.794675673e+02 nan nan -2.291557204e+02 -2.291557204e+02 nan nan 0.94 -3.547024511e+02 -3.547024511e+02 nan nan -2.099901814e+02 -2.099901814e+02 nan nan 0.96 -3.315976876e+02 -3.315976876e+02 nan nan -1.918830523e+02 -1.918830523e+02 nan nan 0.98 -3.102793270e+02 -3.102793270e+02 nan nan -1.748963392e+02 -1.748963392e+02 nan nan 1.00 -2.906651907e+02 -2.906651907e+02 nan nan -1.590650399e+02 -1.590650399e+02 nan nan 1.02 -2.725471455e+02 -2.725471455e+02 -3.586029926e+02 -3.586029926e+02 -1.443538333e+02 -1.443538333e+02 -3.784213594e+02 -3.784213594e+02 1.04 -2.556791643e+02 -2.556791643e+02 -3.374480648e+02 -3.374480648e+02 -1.307825976e+02 -1.307825976e+02 -3.561550773e+02 -3.561550773e+02 1.06 -2.399967449e+02 -2.399967449e+02 -3.178102372e+02 -3.178102372e+02 -1.183971118e+02 -1.183971118e+02 -3.355214586e+02 -3.355214586e+02 1.08 -2.253803492e+02 -2.253803492e+02 -2.997033065e+02 -2.997033065e+02 -1.072635932e+02 -1.072635932e+02 -3.162773187e+02 -3.162773187e+02 1.10 -2.116353970e+02 -2.116353970e+02 -2.829388922e+02 -2.829388922e+02 -9.737281949e+01 -9.737281949e+01 -2.982466230e+02 -2.982466230e+02 1.12 -1.986750950e+02 -1.986750950e+02 -2.672442972e+02 -2.672442972e+02 -8.863412423e+01 -8.863412423e+01 -2.813574981e+02 -2.813574981e+02 1.14 -1.864405084e+02 -1.864405084e+02 -2.524628156e+02 -2.524628156e+02 -8.096159951e+01 -8.096159951e+01 -2.656005032e+02 -2.656005032e+02 1.16 -1.748099820e+02 -1.748099820e+02 -2.385004400e+02 -2.385004400e+02 -7.423685714e+01 -7.423685714e+01 -2.509702031e+02 -2.509702031e+02 1.18 -1.636177121e+02 -1.636177121e+02 -2.253538033e+02 -2.253538033e+02 -6.834051472e+01 -6.834051472e+01 -2.374455581e+02 -2.374455581e+02 1.20 -1.527527677e+02 -1.527527677e+02 -2.130837983e+02 -2.130837983e+02 -6.315090782e+01 -6.315090782e+01 -2.249384810e+02 -2.249384810e+02 1.22 -1.421746843e+02 -1.421746843e+02 -2.016990229e+02 -2.016990229e+02 -5.854369705e+01 -5.854369705e+01 -2.133148416e+02 -2.133148416e+02 1.24 -1.319044020e+02 -1.319044020e+02 -1.911374952e+02 -1.911374952e+02 -5.438230709e+01 -5.438230709e+01 -2.024285301e+02 -2.024285301e+02 1.26 -1.219906721e+02 -1.219906721e+02 -1.812874028e+02 -1.812874028e+02 -5.054911917e+01 -5.054911917e+01 -1.921305660e+02 -1.921305660e+02 1.28 -1.124396698e+02 -1.124396698e+02 -1.720465036e+02 -1.720465036e+02 -4.696199597e+01 -4.696199597e+01 -1.823432803e+02 -1.823432803e+02 1.30 -1.032762861e+02 -1.032762861e+02 -1.632805223e+02 -1.632805223e+02 -4.355342653e+01 -4.355342653e+01 -1.729952856e+02 -1.729952856e+02 1.32 -9.454247654e+01 -9.454247654e+01 -1.548806078e+02 -1.548806078e+02 -4.028770521e+01 -4.028770521e+01 -1.640297251e+02 -1.640297251e+02 1.34 -8.625315988e+01 -8.625315988e+01 -1.467644214e+02 -1.467644214e+02 -3.712502360e+01 -3.712502360e+01 -1.554292496e+02 -1.554292496e+02 1.36 -7.845084766e+01 -7.845084766e+01 -1.388774732e+02 -1.388774732e+02 -3.401582494e+01 -3.401582494e+01 -1.471787026e+02 -1.471787026e+02 1.38 -7.119605688e+01 -7.119605688e+01 -1.312012537e+02 -1.312012537e+02 -3.093395703e+01 -3.093395703e+01 -1.392518372e+02 -1.392518372e+02 1.40 -6.453090764e+01 -6.453090764e+01 -1.237233232e+02 -1.237233232e+02 -2.788050490e+01 -2.788050490e+01 -1.316014462e+02 -1.316014462e+02 1.42 -5.847536184e+01 -5.847536184e+01 -1.163877244e+02 -1.163877244e+02 -2.483989705e+01 -2.483989705e+01 -1.241603271e+02 -1.241603271e+02 1.44 -5.300830868e+01 -5.300830868e+01 -1.091226794e+02 -1.091226794e+02 -2.178225315e+01 -2.178225315e+01 -1.168712016e+02 -1.168712016e+02 1.46 -4.803134686e+01 -4.803134686e+01 -1.018790048e+02 -1.018790048e+02 -1.867698364e+01 -1.867698364e+01 -1.096853841e+02 -1.096853841e+02 1.48 -4.345951397e+01 -4.345951397e+01 -9.463732531e+01 -9.463732531e+01 -1.549727157e+01 -1.549727157e+01 -1.025724679e+02 -1.025724679e+02 1.50 -3.924278605e+01 -3.924278605e+01 -8.739759673e+01 -8.739759673e+01 -1.229550746e+01 -1.229550746e+01 -9.552379940e+01 -9.552379940e+01 1.52 -3.535177334e+01 -3.535177334e+01 -8.018001572e+01 -8.018001572e+01 -9.599632053e+00 -9.599632053e+00 -8.855283287e+01 -8.855283287e+01 1.54 -3.175228269e+01 -3.175228269e+01 -7.301343688e+01 -7.301343688e+01 -7.464107785e+00 -7.464107785e+00 -8.167837848e+01 -8.167837848e+01 1.56 -2.840445198e+01 -2.840445198e+01 -6.593235045e+01 -6.593235045e+01 -5.822717431e+00 -5.822717431e+00 -7.491599049e+01 -7.491599049e+01 1.58 -2.526706027e+01 -2.526706027e+01 -5.897252555e+01 -5.897252555e+01 -4.599792207e+00 -4.599792207e+00 -6.828542505e+01 -6.828542505e+01 1.60 -2.231545582e+01 -2.231545582e+01 -5.217309371e+01 -5.217309371e+01 -3.714990083e+00 -3.714990083e+00 -6.181141898e+01 -6.181141898e+01 1.62 -1.952333483e+01 -1.952333483e+01 -4.558411026e+01 -4.558411026e+01 -3.086146354e+00 -3.086146354e+00 -5.550596376e+01 -5.550596376e+01 1.64 -1.685368292e+01 -1.685368292e+01 -3.927456065e+01 -3.927456065e+01 -2.629786933e+00 -2.629786933e+00 -4.937834064e+01 -4.937834064e+01 1.66 -1.427199758e+01 -1.427199758e+01 -3.332317041e+01 -3.332317041e+01 -2.268684956e+00 -2.268684956e+00 -4.344416206e+01 -4.344416206e+01 1.68 -1.183486170e+01 -1.183486170e+01 -2.777726564e+01 -2.777726564e+01 -1.935605038e+00 -1.935605038e+00 -3.772622554e+01 -3.772622554e+01 1.70 -9.769069616e+00 -9.769069616e+00 -2.264288059e+01 -2.264288059e+01 -1.600637619e+00 -1.600637619e+00 -3.225738533e+01 -3.225738533e+01 1.72 -8.040303827e+00 -8.040303827e+00 -1.791839209e+01 -1.791839209e+01 -1.345269978e+00 -1.345269978e+00 -2.707027772e+01 -2.707027772e+01 1.74 -6.600185834e+00 -6.600185834e+00 -1.359865032e+01 -1.359865032e+01 -1.212976313e+00 -1.212976313e+00 -2.219061837e+01 -2.219061837e+01 1.76 -5.424676038e+00 -5.424676038e+00 -9.714384295e+00 -9.714384295e+00 -1.162257651e+00 -1.162257651e+00 -1.763614180e+01 -1.763614180e+01 1.78 -4.491704214e+00 -4.491704214e+00 -6.674080467e+00 -6.674080466e+00 -1.152309435e+00 -1.152309435e+00 -1.341674542e+01 -1.341674542e+01 1.80 -3.771704759e+00 -3.771704759e+00 -4.555765282e+00 -4.555765282e+00 -1.153104748e+00 -1.153104748e+00 -9.548042434e+00 -9.548042434e+00 1.82 -3.233555710e+00 -3.233555710e+00 -3.117220777e+00 -3.117220777e+00 -1.158419612e+00 -1.158419612e+00 -6.500098820e+00 -6.500098820e+00 1.84 -2.846447600e+00 -2.846447600e+00 -2.177322326e+00 -2.177322326e+00 -1.169301044e+00 -1.169301044e+00 -4.369297513e+00 -4.369297513e+00 1.86 -2.578409640e+00 -2.578409640e+00 -1.603069253e+00 -1.603069253e+00 -1.186169443e+00 -1.186169443e+00 -2.925461619e+00 -2.925461619e+00 1.88 -2.398459274e+00 -2.398459274e+00 -1.294946406e+00 -1.294946406e+00 -1.210444412e+00 -1.210444412e+00 -1.988177137e+00 -1.988177137e+00 1.90 -2.279315880e+00 -2.279315880e+00 -1.176241139e+00 -1.176241139e+00 -1.243961261e+00 -1.243961261e+00 -1.418077640e+00 -1.418077640e+00 1.92 -2.198532421e+00 -2.198532421e+00 -1.188291009e+00 -1.188291009e+00 -1.288030429e+00 -1.288030429e+00 -1.110459732e+00 -1.110459732e+00 1.94 -2.137274286e+00 -2.137274286e+00 -1.289822867e+00 -1.289822867e+00 -1.343005758e+00 -1.343005758e+00 -9.883782178e-01 -9.883782178e-01 1.96 -2.080126416e+00 -2.080126416e+00 -1.451040348e+00 -1.451040348e+00 -1.407228377e+00 -1.407228377e+00 -9.961351990e-01 -9.961351990e-01 1.98 -2.039095470e+00 -2.039095470e+00 -1.648473533e+00 -1.648473533e+00 -1.478125062e+00 -1.478125062e+00 -1.093911197e+00 -1.093911197e+00 2.00 -2.044813334e+00 -2.044813334e+00 -1.865282715e+00 -1.865282715e+00 -1.553654307e+00 -1.553654307e+00 -1.253477757e+00 -1.253477757e+00 2.02 -2.109092673e+00 -2.109092673e+00 -2.089454078e+00 -2.089454078e+00 -1.632249745e+00 -1.632249745e+00 -1.454194923e+00 -1.454194923e+00 2.04 -2.215764231e+00 -2.215764231e+00 -2.313132682e+00 -2.313132682e+00 -1.713055863e+00 -1.713055863e+00 -1.679893427e+00 -1.679893427e+00 2.06 -2.348259840e+00 -2.348259840e+00 -2.531577130e+00 -2.531577130e+00 -1.795794533e+00 -1.795794533e+00 -1.917927730e+00 -1.917927730e+00 2.08 -2.492677812e+00 -2.492677812e+00 -2.741373967e+00 -2.741373967e+00 -1.879876105e+00 -1.879876105e+00 -2.157764409e+00 -2.157764409e+00 2.10 -2.637429134e+00 -2.637429134e+00 -2.939722591e+00 -2.939722591e+00 -1.963784593e+00 -1.963784593e+00 -2.390510047e+00 -2.390510047e+00 2.12 -2.774793107e+00 -2.774793107e+00 -3.125391757e+00 -3.125391757e+00 -2.045990468e+00 -2.045990468e+00 -2.609883768e+00 -2.609883768e+00 2.14 -2.902662527e+00 -2.902662527e+00 -3.297689839e+00 -3.297689839e+00 -2.125246952e+00 -2.125246952e+00 -2.815734723e+00 -2.815734723e+00 2.16 -3.020643426e+00 -3.020643426e+00 -3.455870804e+00 -3.455870804e+00 -2.200321513e+00 -2.200321513e+00 -3.009726590e+00 -3.009726590e+00 2.18 -3.128366800e+00 -3.128366800e+00 -3.599231839e+00 -3.599231839e+00 -2.269603120e+00 -2.269603120e+00 -3.192406410e+00 -3.192406410e+00 2.20 -3.225015579e+00 -3.225015579e+00 -3.726050145e+00 -3.726050145e+00 -2.330931955e+00 -2.330931955e+00 -3.363239615e+00 -3.363239615e+00 2.22 -3.309851186e+00 -3.309851186e+00 -3.835585326e+00 -3.835585326e+00 -2.382718995e+00 -2.382718995e+00 -3.520911256e+00 -3.520911256e+00 2.24 -3.383003515e+00 -3.383003515e+00 -3.928995939e+00 -3.928995939e+00 -2.424995820e+00 -2.424995820e+00 -3.664165941e+00 -3.664165941e+00 2.26 -3.443772108e+00 -3.443772108e+00 -4.007205782e+00 -4.007205782e+00 -2.458179563e+00 -2.458179563e+00 -3.792016413e+00 -3.792016413e+00 2.28 -3.491404813e+00 -3.491404813e+00 -4.071148687e+00 -4.071148687e+00 -2.482971242e+00 -2.482971242e+00 -3.904016471e+00 -3.904016471e+00 2.30 -3.525705298e+00 -3.525705298e+00 -4.122129504e+00 -4.122129504e+00 -2.500361100e+00 -2.500361100e+00 -4.000326746e+00 -4.000326746e+00 2.32 -3.546848619e+00 -3.546848619e+00 -4.162022501e+00 -4.162022501e+00 -2.511496614e+00 -2.511496614e+00 -4.081738670e+00 -4.081738670e+00 2.34 -3.555713975e+00 -3.555713975e+00 -4.192471392e+00 -4.192471392e+00 -2.517278287e+00 -2.517278287e+00 -4.149457528e+00 -4.149457528e+00 2.36 -3.553921716e+00 -3.553921716e+00 -4.214813395e+00 -4.214813395e+00 -2.518328984e+00 -2.518328984e+00 -4.204721935e+00 -4.204721935e+00 2.38 -3.543711280e+00 -3.543711280e+00 -4.230096912e+00 -4.230096912e+00 -2.515077151e+00 -2.515077151e+00 -4.248449950e+00 -4.248449950e+00 2.40 -3.527223700e+00 -3.527223700e+00 -4.238819202e+00 -4.238819202e+00 -2.507761469e+00 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-2.369448309e+00 -4.259307414e+00 -4.259307414e+00 2.56 -3.284271069e+00 -3.284271069e+00 -4.120003848e+00 -4.120003848e+00 -2.339314325e+00 -2.339314325e+00 -4.231098174e+00 -4.231098174e+00 2.58 -3.242817696e+00 -3.242817696e+00 -4.087090530e+00 -4.087090530e+00 -2.305966623e+00 -2.305966623e+00 -4.198231798e+00 -4.198231798e+00 2.60 -3.199851864e+00 -3.199851864e+00 -4.049734659e+00 -4.049734659e+00 -2.269389282e+00 -2.269389282e+00 -4.161078064e+00 -4.161078064e+00 2.62 -3.155954270e+00 -3.155954270e+00 -4.008014555e+00 -4.008014555e+00 -2.229651956e+00 -2.229651956e+00 -4.120089656e+00 -4.120089656e+00 2.64 -3.111342406e+00 -3.111342406e+00 -3.962090375e+00 -3.962090375e+00 -2.186830356e+00 -2.186830356e+00 -4.075797107e+00 -4.075797107e+00 2.66 -3.066159117e+00 -3.066159117e+00 -3.912214036e+00 -3.912214036e+00 -2.141016538e+00 -2.141016538e+00 -4.028777176e+00 -4.028777176e+00 2.68 -3.020477701e+00 -3.020477701e+00 -3.858561483e+00 -3.858561483e+00 -2.092331756e+00 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