# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Cu-Pt # implementation = 2017--Kim-J-S--Cu-Pt--LAMMPS--ipr1 # composition = CuPt # 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 3.755412231e+02 3.755412231e+02 nan nan 0.74 nan nan nan nan 3.521467046e+02 3.521467046e+02 nan nan 0.76 nan nan nan nan 3.301135309e+02 3.301135309e+02 nan nan 0.78 nan nan nan nan 3.093659491e+02 3.093659491e+02 nan nan 0.80 nan nan nan nan 2.898322766e+02 2.898322766e+02 nan nan 0.82 nan nan nan nan 2.714446891e+02 2.714446891e+02 nan nan 0.84 3.960429392e+02 3.960429392e+02 nan nan 2.541390188e+02 2.541390188e+02 nan nan 0.86 3.710859146e+02 3.710859146e+02 nan nan 2.378545632e+02 2.378545632e+02 nan nan 0.88 3.475930141e+02 3.475930141e+02 nan nan 2.225339036e+02 2.225339036e+02 nan nan 0.90 3.254821594e+02 3.254821594e+02 nan nan 2.081227327e+02 2.081227327e+02 nan nan 0.92 3.046757148e+02 3.046757148e+02 5.901743357e+02 5.901743357e+02 1.945696914e+02 1.945696914e+02 nan nan 0.94 2.851002540e+02 2.851002540e+02 5.505626737e+02 5.505626737e+02 1.818262135e+02 1.818262135e+02 9.083091403e+02 9.083091403e+02 0.96 2.666863386e+02 2.666863386e+02 5.134906072e+02 5.134906072e+02 1.698463784e+02 1.698463784e+02 8.472261198e+02 8.472261198e+02 0.98 2.493683076e+02 2.493683076e+02 4.787989321e+02 4.787989321e+02 1.585867716e+02 1.585867716e+02 7.900707662e+02 7.900707662e+02 1.00 2.330840790e+02 2.330840790e+02 4.463383008e+02 4.463383008e+02 1.480063522e+02 1.480063522e+02 7.365976202e+02 7.365976202e+02 1.02 2.177749596e+02 2.177749596e+02 4.159686158e+02 4.159686158e+02 1.380663274e+02 1.380663274e+02 6.865762327e+02 6.865762327e+02 1.04 2.033854664e+02 2.033854664e+02 3.875584615e+02 3.875584615e+02 1.287300330e+02 1.287300330e+02 6.397902631e+02 6.397902631e+02 1.06 1.898631562e+02 1.898631562e+02 3.609845698e+02 3.609845698e+02 1.199628203e+02 1.199628203e+02 5.960366311e+02 5.960366311e+02 1.08 1.771584640e+02 1.771584640e+02 3.361313187e+02 3.361313187e+02 1.117319495e+02 1.117319495e+02 5.551247185e+02 5.551247185e+02 1.10 1.652245503e+02 1.652245503e+02 3.128902625e+02 3.128902625e+02 1.040064872e+02 1.040064872e+02 5.168756190e+02 5.168756190e+02 1.12 1.540171561e+02 1.540171561e+02 2.911596892e+02 2.911596892e+02 9.675721067e+01 9.675721067e+01 4.811214312e+02 4.811214312e+02 1.14 1.434944646e+02 1.434944646e+02 2.708442067e+02 2.708442067e+02 8.995651592e+01 8.995651592e+01 4.477045949e+02 4.477045949e+02 1.16 1.336169713e+02 1.336169713e+02 2.518543528e+02 2.518543528e+02 8.357833135e+01 8.357833135e+01 4.164772662e+02 4.164772662e+02 1.18 1.243473604e+02 1.243473604e+02 2.341062305e+02 2.341062305e+02 7.759803550e+01 7.759803550e+01 3.873007295e+02 3.873007295e+02 1.20 1.156503868e+02 1.156503868e+02 2.175211648e+02 2.175211648e+02 7.199237911e+01 7.199237911e+01 3.600448454e+02 3.600448454e+02 1.22 1.074927657e+02 1.074927657e+02 2.020253805e+02 2.020253805e+02 6.673941133e+01 6.673941133e+01 3.345875303e+02 3.345875303e+02 1.24 9.984306692e+01 9.984306692e+01 1.875497006e+02 1.875497006e+02 6.181840975e+01 6.181840975e+01 3.108142677e+02 3.108142677e+02 1.26 9.267161483e+01 9.267161483e+01 1.740292620e+02 1.740292620e+02 5.720981407e+01 5.720981407e+01 2.886176488e+02 2.886176488e+02 1.28 8.595039399e+01 8.595039399e+01 1.614032497e+02 1.614032497e+02 5.289516327e+01 5.289516327e+01 2.678969404e+02 2.678969404e+02 1.30 7.965295934e+01 7.965295934e+01 1.496146469e+02 1.496146469e+02 4.885703603e+01 4.885703603e+01 2.485576780e+02 2.485576780e+02 1.32 7.375435120e+01 7.375435120e+01 1.386100001e+02 1.386100001e+02 4.507899435e+01 4.507899435e+01 2.305112845e+02 2.305112845e+02 1.34 6.823101473e+01 6.823101473e+01 1.283391991e+02 1.283391991e+02 4.154553008e+01 4.154553008e+01 2.136747102e+02 2.136747102e+02 1.36 6.306072369e+01 6.306072369e+01 1.187552705e+02 1.187552705e+02 3.824201426e+01 3.824201426e+01 1.979700958e+02 1.979700958e+02 1.38 5.822250811e+01 5.822250811e+01 1.098141836e+02 1.098141836e+02 3.515464921e+01 3.515464921e+01 1.833244549e+02 1.833244549e+02 1.40 5.369658583e+01 5.369658583e+01 1.014746681e+02 1.014746681e+02 3.227042301e+01 3.227042301e+01 1.696693754e+02 1.696693754e+02 1.42 4.946429771e+01 4.946429771e+01 9.369804364e+01 9.369804364e+01 2.957706658e+01 2.957706658e+01 1.569407393e+02 1.569407393e+02 1.44 4.550804614e+01 4.550804614e+01 8.644805924e+01 8.644805924e+01 2.706301283e+01 2.706301283e+01 1.450784593e+02 1.450784593e+02 1.46 4.181123690e+01 4.181123690e+01 7.969074272e+01 7.969074272e+01 2.471735816e+01 2.471735816e+01 1.340262309e+02 1.340262309e+02 1.48 3.835822414e+01 3.835822414e+01 7.339425955e+01 7.339425955e+01 2.252982585e+01 2.252982585e+01 1.237312999e+02 1.237312999e+02 1.50 3.513425815e+01 3.513425815e+01 6.752878021e+01 6.752878021e+01 2.049073156e+01 2.049073156e+01 1.141442435e+02 1.141442435e+02 1.52 3.212543604e+01 3.212543604e+01 6.206635578e+01 6.206635578e+01 1.859095049e+01 1.859095049e+01 1.052187651e+02 1.052187651e+02 1.54 2.931865500e+01 2.931865500e+01 5.698080119e+01 5.698080119e+01 1.682188649e+01 1.682188649e+01 9.691150118e+01 9.691150118e+01 1.56 2.670156804e+01 2.670156804e+01 5.224758563e+01 5.224758563e+01 1.517544263e+01 1.517544263e+01 8.918183974e+01 8.918183974e+01 1.58 2.426254213e+01 2.426254213e+01 4.784372968e+01 4.784372968e+01 1.364399351e+01 1.364399351e+01 8.199175023e+01 8.199175023e+01 1.60 2.199061855e+01 2.199061855e+01 4.374770888e+01 4.374770888e+01 1.222035895e+01 1.222035895e+01 7.530562339e+01 7.530562339e+01 1.62 1.987547541e+01 1.987547541e+01 3.993936309e+01 3.993936309e+01 1.089777915e+01 1.089777915e+01 6.909012098e+01 6.909012098e+01 1.64 1.790739213e+01 1.790739213e+01 3.639981156e+01 3.639981156e+01 9.669891145e+00 9.669891145e+00 6.331403460e+01 6.331403460e+01 1.66 1.607721590e+01 1.607721590e+01 3.311137321e+01 3.311137321e+01 8.530706603e+00 8.530706603e+00 5.794815312e+01 5.794815312e+01 1.68 1.437632989e+01 1.437632989e+01 3.005749175e+01 3.005749175e+01 7.474590732e+00 7.474590732e+00 5.296513818e+01 5.296513818e+01 1.70 1.279662320e+01 1.279662320e+01 2.722266549e+01 2.722266549e+01 6.496242396e+00 6.496242396e+00 4.833940734e+01 4.833940734e+01 1.72 1.133046243e+01 1.133046243e+01 2.459238152e+01 2.459238152e+01 5.590675284e+00 5.590675284e+00 4.404702427e+01 4.404702427e+01 1.74 9.970664835e+00 9.970664835e+00 2.215305383e+01 2.215305383e+01 4.753200105e+00 4.753200105e+00 4.006559573e+01 4.006559573e+01 1.76 8.710472840e+00 8.710472840e+00 1.989196535e+01 1.989196535e+01 3.979407755e+00 3.979407755e+00 3.637417481e+01 3.637417481e+01 1.78 7.543530052e+00 7.543530052e+00 1.779721355e+01 1.779721355e+01 3.265153399e+00 3.265153399e+00 3.295317016e+01 3.295317016e+01 1.80 6.463858507e+00 6.463858507e+00 1.585765941e+01 1.585765941e+01 2.606541430e+00 2.606541430e+00 2.978426072e+01 2.978426072e+01 1.82 5.465837183e+00 5.465837183e+00 1.406287949e+01 1.406287949e+01 1.999911240e+00 1.999911240e+00 2.685031575e+01 2.685031575e+01 1.84 4.544181688e+00 4.544181688e+00 1.240312105e+01 1.240312105e+01 1.441823783e+00 1.441823783e+00 2.413531975e+01 2.413531975e+01 1.86 3.693925060e+00 3.693925060e+00 1.086925989e+01 1.086925989e+01 9.290488684e-01 9.290488684e-01 2.162430198e+01 2.162430198e+01 1.88 2.910399618e+00 2.910399618e+00 9.452760797e+00 9.452760797e+00 4.585531579e-01 4.585531579e-01 1.930327040e+01 1.930327040e+01 1.90 2.189219812e+00 2.189219812e+00 8.145640522e+00 8.145640522e+00 2.748882444e-02 2.748882444e-02 1.715914961e+01 1.715914961e+01 1.92 1.526266025e+00 1.526266025e+00 6.940432943e+00 6.940432943e+00 -3.668171632e-01 -3.668171632e-01 1.517972268e+01 1.517972268e+01 1.94 9.176692546e-01 9.176692546e-01 5.830156463e+00 5.830156463e+00 -7.268731614e-01 -7.268731614e-01 1.335357657e+01 1.335357657e+01 1.96 3.597966585e-01 3.597966585e-01 4.808283417e+00 4.808283417e+00 -1.055032411e+00 -1.055032411e+00 1.167005091e+01 1.167005091e+01 1.98 -1.507621124e-01 -1.507621124e-01 3.868711361e+00 3.868711361e+00 -1.353502066e+00 -1.353502066e+00 1.011918999e+01 1.011918999e+01 2.00 -6.172078146e-01 -6.172078146e-01 3.005736168e+00 3.005736168e+00 -1.624351716e+00 -1.624351716e+00 8.691697749e+00 8.691697749e+00 2.02 -1.042543797e+00 -1.042543797e+00 2.214026786e+00 2.214026786e+00 -1.869521439e+00 -1.869521439e+00 7.378895487e+00 7.378895487e+00 2.04 -1.429587508e+00 -1.429587508e+00 1.488601570e+00 1.488601570e+00 -2.090829393e+00 -2.090829393e+00 6.172682317e+00 6.172682317e+00 2.06 -1.780981356e+00 -1.780981356e+00 8.248060847e-01 8.248060847e-01 -2.289978994e+00 -2.289978994e+00 5.065498014e+00 5.065498014e+00 2.08 -2.099202969e+00 -2.099202969e+00 2.182922985e-01 2.182922985e-01 -2.468565682e+00 -2.468565682e+00 4.050288213e+00 4.050288213e+00 2.10 -2.386574868e+00 -2.386574868e+00 -3.350009327e-01 -3.350009327e-01 -2.628083309e+00 -2.628083309e+00 3.120471790e+00 3.120471790e+00 2.12 -2.645273609e+00 -2.645273609e+00 -8.388661579e-01 -8.388661579e-01 -2.769930164e+00 -2.769930164e+00 2.269910277e+00 2.269910277e+00 2.14 -2.877338402e+00 -2.877338402e+00 -1.296844483e+00 -1.296844483e+00 -2.895414664e+00 -2.895414664e+00 1.492879206e+00 1.492879206e+00 2.16 -3.084679245e+00 -3.084679245e+00 -1.712241649e+00 -1.712241649e+00 -3.005760708e+00 -3.005760708e+00 7.840412489e-01 7.840412489e-01 2.18 -3.269084598e+00 -3.269084598e+00 -2.088143106e+00 -2.088143106e+00 -3.102112746e+00 -3.102112746e+00 1.384210548e-01 1.384210548e-01 2.20 -3.432228624e+00 -3.432228624e+00 -2.427428142e+00 -2.427428142e+00 -3.185540539e+00 -3.185540539e+00 -4.486183253e-01 -4.486183253e-01 2.22 -3.575678018e+00 -3.575678018e+00 -2.732783123e+00 -2.732783123e+00 -3.257043663e+00 -3.257043663e+00 -9.813975241e-01 -9.813975241e-01 2.24 -3.700898444e+00 -3.700898444e+00 -3.006713907e+00 -3.006713907e+00 -3.317555748e+00 -3.317555748e+00 -1.463941548e+00 -1.463941548e+00 2.26 -3.809260606e+00 -3.809260606e+00 -3.251557477e+00 -3.251557477e+00 -3.367948470e+00 -3.367948470e+00 -1.899999152e+00 -1.899999152e+00 2.28 -3.902045976e+00 -3.902045976e+00 -3.469492838e+00 -3.469492838e+00 -3.409035324e+00 -3.409035324e+00 -2.293060991e+00 -2.293060991e+00 2.30 -3.980452189e+00 -3.980452189e+00 -3.662551236e+00 -3.662551236e+00 -3.441575166e+00 -3.441575166e+00 -2.646376601e+00 -2.646376601e+00 2.32 -4.045598126e+00 -4.045598126e+00 -3.832625727e+00 -3.832625727e+00 -3.466275563e+00 -3.466275563e+00 -2.962970318e+00 -2.962970318e+00 2.34 -4.098528712e+00 -4.098528712e+00 -3.981480144e+00 -3.981480144e+00 -3.483795938e+00 -3.483795938e+00 -3.245656164e+00 -3.245656164e+00 2.36 -4.140219426e+00 -4.140219426e+00 -4.110757502e+00 -4.110757502e+00 -3.494750539e+00 -3.494750539e+00 -3.497051787e+00 -3.497051787e+00 2.38 -4.171580562e+00 -4.171580562e+00 -4.221987863e+00 -4.221987863e+00 -3.499711230e+00 -3.499711230e+00 -3.719591517e+00 -3.719591517e+00 2.40 -4.193461234e+00 -4.193461234e+00 -4.316595711e+00 -4.316595711e+00 -3.499210124e+00 -3.499210124e+00 -3.915538565e+00 -3.915538565e+00 2.42 -4.206653149e+00 -4.206653149e+00 -4.395906857e+00 -4.395906857e+00 -3.493742057e+00 -3.493742057e+00 -4.086996454e+00 -4.086996454e+00 2.44 -4.211894163e+00 -4.211894163e+00 -4.461154908e+00 -4.461154908e+00 -3.483766916e+00 -3.483766916e+00 -4.235919705e+00 -4.235919705e+00 2.46 -4.209871629e+00 -4.209871629e+00 -4.513487318e+00 -4.513487318e+00 -3.469711837e+00 -3.469711837e+00 -4.364123839e+00 -4.364123839e+00 2.48 -4.201225543e+00 -4.201225543e+00 -4.553971065e+00 -4.553971065e+00 -3.451973262e+00 -3.451973262e+00 -4.473294725e+00 -4.473294725e+00 2.50 -4.186551514e+00 -4.186551514e+00 -4.583597955e+00 -4.583597955e+00 -3.430918882e+00 -3.430918882e+00 -4.564997329e+00 -4.564997329e+00 2.52 -4.166403548e+00 -4.166403548e+00 -4.603289598e+00 -4.603289598e+00 -3.406889463e+00 -3.406889463e+00 -4.640683891e+00 -4.640683891e+00 2.54 -4.141296680e+00 -4.141296680e+00 -4.613902060e+00 -4.613902060e+00 -3.380200558e+00 -3.380200558e+00 -4.701701569e+00 -4.701701569e+00 2.56 -4.111709437e+00 -4.111709437e+00 -4.616230219e+00 -4.616230219e+00 -3.351144124e+00 -3.351144124e+00 -4.749299593e+00 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