# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Chen-Y-Fang-J-Liu-L-et-al--W-Re # implementation = 2019--Chen-Y--W-Re--LAMMPS--ipr1 # composition = ReW # 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 2022-12-14 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 4.360809655e+03 4.360809655e+03 nan nan 0.78 nan nan nan nan 3.869657197e+03 3.869657197e+03 nan nan 0.80 nan nan nan nan 3.443634238e+03 3.443634238e+03 nan nan 0.82 nan nan nan nan 3.072675694e+03 3.072675694e+03 nan nan 0.84 nan nan nan nan 2.748242503e+03 2.748242503e+03 nan nan 0.86 4.181594543e+03 4.181594543e+03 nan nan 2.463728423e+03 2.463728423e+03 nan nan 0.88 3.748190287e+03 3.748190287e+03 nan nan 2.213847487e+03 2.213847487e+03 nan nan 0.90 3.367263521e+03 3.367263521e+03 nan nan 1.993578317e+03 1.993578317e+03 nan nan 0.92 3.031617011e+03 3.031617011e+03 nan nan 1.798948448e+03 1.798948448e+03 nan nan 0.94 2.734888221e+03 2.734888221e+03 nan nan 1.626667765e+03 1.626667765e+03 nan nan 0.96 2.471938976e+03 2.471938976e+03 3.644370296e+03 3.644370296e+03 1.473604472e+03 1.473604472e+03 4.016929156e+03 4.016929156e+03 0.98 2.238287359e+03 2.238287359e+03 3.296662998e+03 3.296662998e+03 1.337072555e+03 1.337072555e+03 3.636273450e+03 3.636273450e+03 1.00 2.030105607e+03 2.030105607e+03 2.987088982e+03 2.987088982e+03 1.214963073e+03 1.214963073e+03 3.292830695e+03 3.292830695e+03 1.02 1.818878790e+03 1.818878790e+03 2.677463795e+03 2.677463795e+03 1.088506759e+03 1.088506759e+03 2.952470609e+03 2.952470609e+03 1.04 1.630698024e+03 1.630698024e+03 2.402055771e+03 2.402055771e+03 9.756444648e+02 9.756444648e+02 2.648971646e+03 2.648971646e+03 1.06 1.463050246e+03 1.463050246e+03 2.156896803e+03 2.156896803e+03 8.749138838e+02 8.749138838e+02 2.378187118e+03 2.378187118e+03 1.08 1.313608997e+03 1.313608997e+03 1.937998625e+03 1.937998625e+03 7.847355249e+02 7.847355249e+02 2.136384630e+03 2.136384630e+03 1.10 1.180119268e+03 1.180119268e+03 1.742315520e+03 1.742315520e+03 7.039343404e+02 7.039343404e+02 1.920316728e+03 1.920316728e+03 1.12 1.060610395e+03 1.060610395e+03 1.567283530e+03 1.567283530e+03 6.315388958e+02 6.315388958e+02 1.727214872e+03 1.727214872e+03 1.14 9.536250820e+02 9.536250820e+02 1.410675596e+03 1.410675596e+03 5.667106881e+02 5.667106881e+02 1.554707719e+03 1.554707719e+03 1.16 8.579647242e+02 8.579647242e+02 1.270453325e+03 1.270453325e+03 5.086479348e+02 5.086479348e+02 1.400324098e+03 1.400324098e+03 1.18 7.722989554e+02 7.722989554e+02 1.144745382e+03 1.144745382e+03 4.565831444e+02 4.565831444e+02 1.262212569e+03 1.262212569e+03 1.20 6.953065437e+02 6.953065437e+02 1.031939615e+03 1.031939615e+03 4.098520031e+02 4.098520031e+02 1.138553625e+03 1.138553625e+03 1.22 6.259940660e+02 6.259940660e+02 9.306512374e+02 9.306512374e+02 3.678870994e+02 3.678870994e+02 1.027604600e+03 1.027604600e+03 1.24 5.635409478e+02 5.635409478e+02 8.400369774e+02 8.400369774e+02 3.305502009e+02 3.305502009e+02 9.280034191e+02 9.280034191e+02 1.26 5.072681496e+02 5.072681496e+02 7.586103552e+02 7.586103552e+02 2.969711869e+02 2.969711869e+02 8.385510501e+02 8.385510501e+02 1.28 4.565799452e+02 4.565799452e+02 6.852938784e+02 6.852938784e+02 2.666440325e+02 2.666440325e+02 7.581608636e+02 7.581608636e+02 1.30 4.109434254e+02 4.109434254e+02 6.192442310e+02 6.192442310e+02 2.392381705e+02 2.392381705e+02 6.858555931e+02 6.858555931e+02 1.32 3.698742767e+02 3.698742767e+02 5.597711648e+02 5.597711648e+02 2.144925318e+02 2.144925318e+02 6.207657134e+02 6.207657134e+02 1.34 3.329028793e+02 3.329028793e+02 5.062800649e+02 5.062800649e+02 1.922015165e+02 1.922015165e+02 5.621003324e+02 5.621003324e+02 1.36 2.996003486e+02 2.996003486e+02 4.581585696e+02 4.581585696e+02 1.721420576e+02 1.721420576e+02 5.091510211e+02 5.091510211e+02 1.38 2.696044150e+02 2.696044150e+02 4.147720919e+02 4.147720919e+02 1.540624576e+02 1.540624576e+02 4.614240001e+02 4.614240001e+02 1.40 2.426001381e+02 2.426001381e+02 3.755558850e+02 3.755558850e+02 1.377549717e+02 1.377549717e+02 4.182368807e+02 4.182368807e+02 1.42 2.184294907e+02 2.184294907e+02 3.400413927e+02 3.400413927e+02 1.230343429e+02 1.230343429e+02 3.791390368e+02 3.791390368e+02 1.44 1.969119988e+02 1.969119988e+02 3.078285203e+02 3.078285203e+02 1.097279916e+02 1.097279916e+02 3.437930477e+02 3.437930477e+02 1.46 1.774448959e+02 1.774448959e+02 2.785715893e+02 2.785715893e+02 9.768672361e+01 9.768672361e+01 3.118739353e+02 3.118739353e+02 1.48 1.598513520e+02 1.598513520e+02 2.519735223e+02 2.519735223e+02 8.678208009e+01 8.678208009e+01 2.830465241e+02 2.830465241e+02 1.50 1.439494497e+02 1.439494497e+02 2.277784861e+02 2.277784861e+02 7.690974220e+01 7.690974220e+01 2.569707569e+02 2.569707569e+02 1.52 1.295514280e+02 1.295514280e+02 2.057702954e+02 2.057702954e+02 6.798762301e+01 6.798762301e+01 2.333179352e+02 2.333179352e+02 1.54 1.164910207e+02 1.164910207e+02 1.857592066e+02 1.857592066e+02 5.994165777e+01 5.994165777e+01 2.118517390e+02 2.118517390e+02 1.56 1.046297248e+02 1.046297248e+02 1.675807488e+02 1.675807488e+02 5.270857112e+01 5.270857112e+01 1.923417199e+02 1.923417199e+02 1.58 9.387386724e+01 9.387386724e+01 1.510962470e+02 1.510962470e+02 4.623690814e+01 4.623690814e+01 1.745839690e+02 1.745839690e+02 1.60 8.411429371e+01 8.411429371e+01 1.361854339e+02 1.361854339e+02 4.048184105e+01 4.048184105e+01 1.583964183e+02 1.583964183e+02 1.62 7.525262904e+01 7.525262904e+01 1.227258597e+02 1.227258597e+02 3.538705363e+01 3.538705363e+01 1.436246684e+02 1.436246684e+02 1.64 6.719872902e+01 6.719872902e+01 1.105822178e+02 1.105822178e+02 3.087755828e+01 3.087755828e+01 1.301307747e+02 1.301307747e+02 1.66 5.987215210e+01 5.987215210e+01 9.961813088e+01 9.961813088e+01 2.687764717e+01 2.687764717e+01 1.177932965e+02 1.177932965e+02 1.68 5.320127016e+01 5.320127016e+01 8.970191773e+01 8.970191773e+01 2.331906609e+01 2.331906609e+01 1.065099897e+02 1.065099897e+02 1.70 4.712086174e+01 4.712086174e+01 8.073652432e+01 8.073652432e+01 2.015239234e+01 2.015239234e+01 9.619181647e+01 9.619181647e+01 1.72 4.157598004e+01 4.157598004e+01 7.265037360e+01 7.265037360e+01 1.733281781e+01 1.733281781e+01 8.676032067e+01 8.676032067e+01 1.74 3.652838624e+01 3.652838624e+01 6.542959356e+01 6.542959356e+01 1.482013364e+01 1.482013364e+01 7.816020278e+01 7.816020278e+01 1.76 3.194496760e+01 3.194496760e+01 5.899290371e+01 5.899290371e+01 1.257973840e+01 1.257973840e+01 7.034950094e+01 7.034950094e+01 1.78 2.779651648e+01 2.779651648e+01 5.314614298e+01 5.314614298e+01 1.058226471e+01 1.058226471e+01 6.327532491e+01 6.327532491e+01 1.80 2.405940548e+01 2.405940548e+01 4.783225264e+01 4.783225264e+01 8.800740148e+00 8.800740148e+00 5.687787312e+01 5.687787312e+01 1.82 2.071609822e+01 2.071609822e+01 4.299763002e+01 4.299763002e+01 7.209726914e+00 7.209726914e+00 5.109228088e+01 5.109228088e+01 1.84 1.775067494e+01 1.775067494e+01 3.859256237e+01 3.859256237e+01 5.785422985e+00 5.785422985e+00 4.585664651e+01 4.585664651e+01 1.86 1.514028775e+01 1.514028775e+01 3.457330446e+01 3.457330446e+01 4.507358752e+00 4.507358752e+00 4.111513250e+01 4.111513250e+01 1.88 1.284077985e+01 1.284077985e+01 3.090505317e+01 3.090505317e+01 3.360902239e+00 3.360902239e+00 3.682270193e+01 3.682270193e+01 1.90 1.080616347e+01 1.080616347e+01 2.755679413e+01 2.755679413e+01 2.333651697e+00 2.333651697e+00 3.294020733e+01 3.294020733e+01 1.92 8.994248305e+00 8.994248305e+00 2.450095755e+01 2.450095755e+01 1.414968143e+00 1.414968143e+00 2.943262708e+01 2.943262708e+01 1.94 7.374602766e+00 7.374602766e+00 2.171338583e+01 2.171338583e+01 5.959538979e-01 5.959538979e-01 2.633447572e+01 2.633447572e+01 1.96 5.927952226e+00 5.927952226e+00 1.917208990e+01 1.917208990e+01 -1.311952238e-01 -1.311952238e-01 2.355846077e+01 2.355846077e+01 1.98 4.636854823e+00 4.636854823e+00 1.685680006e+01 1.685680006e+01 -7.737169054e-01 -7.737169054e-01 2.102830569e+01 2.102830569e+01 2.00 3.484770676e+00 3.484770676e+00 1.474742241e+01 1.474742241e+01 -1.339645818e+00 -1.339645818e+00 1.871766326e+01 1.871766326e+01 2.02 2.499096678e+00 2.499096678e+00 1.288055581e+01 1.288055581e+01 -1.808878188e+00 -1.808878188e+00 1.666165295e+01 1.666165295e+01 2.04 1.604554090e+00 1.604554090e+00 1.115531249e+01 1.115531249e+01 -2.230227945e+00 -2.230227945e+00 1.476020478e+01 1.476020478e+01 2.06 7.921719640e-01 7.921719640e-01 9.558454139e+00 9.558454139e+00 -2.608811699e+00 -2.608811699e+00 1.300094297e+01 1.300094297e+01 2.08 5.369640039e-02 5.369640039e-02 8.077410814e+00 8.077410814e+00 -2.949464961e+00 -2.949464961e+00 1.137296181e+01 1.137296181e+01 2.10 -6.190299455e-01 -6.190299455e-01 6.701047360e+00 6.701047360e+00 -3.256721221e+00 -3.256721221e+00 9.866099043e+00 9.866099043e+00 2.12 -1.233306639e+00 -1.233306639e+00 5.423928784e+00 5.423928784e+00 -3.533483503e+00 -3.533483503e+00 8.471288489e+00 8.471288489e+00 2.14 -1.794928554e+00 -1.794928554e+00 4.243324705e+00 4.243324705e+00 -3.781557602e+00 -3.781557602e+00 7.180822590e+00 7.180822590e+00 2.16 -2.307657749e+00 -2.307657749e+00 3.156343357e+00 3.156343357e+00 -4.002783912e+00 -4.002783912e+00 5.987175561e+00 5.987175561e+00 2.18 -2.774620050e+00 -2.774620050e+00 2.158549431e+00 2.158549431e+00 -4.199724651e+00 -4.199724651e+00 4.882749240e+00 4.882749240e+00 2.20 -3.199019118e+00 -3.199019118e+00 1.245171225e+00 1.245171225e+00 -4.375590764e+00 -4.375590764e+00 3.859836933e+00 3.859836933e+00 2.22 -3.584180307e+00 -3.584180307e+00 4.122027026e-01 4.122027026e-01 -4.533506000e+00 -4.533506000e+00 2.910384587e+00 2.910384587e+00 2.24 -3.933294841e+00 -3.933294841e+00 -3.438612095e-01 -3.438612095e-01 -4.676263055e+00 -4.676263055e+00 2.026806126e+00 2.026806126e+00 2.26 -4.249383704e+00 -4.249383704e+00 -1.026323748e+00 -1.026323748e+00 -4.806505509e+00 -4.806505509e+00 1.201968971e+00 1.201968971e+00 2.28 -4.535505567e+00 -4.535505567e+00 -1.641786522e+00 -1.641786522e+00 -4.926821757e+00 -4.926821757e+00 4.294085388e-01 4.294085388e-01 2.30 -4.795606478e+00 -4.795606478e+00 -2.200887635e+00 -2.200887635e+00 -5.039580138e+00 -5.039580138e+00 -2.965580646e-01 -2.965580646e-01 2.32 -5.033943667e+00 -5.033943667e+00 -2.714269391e+00 -2.714269391e+00 -5.146985627e+00 -5.146985627e+00 -9.813531991e-01 -9.813531991e-01 2.34 -5.254338553e+00 -5.254338553e+00 -3.192397221e+00 -3.192397221e+00 -5.251186148e+00 -5.251186148e+00 -1.629792754e+00 -1.629792754e+00 2.36 -5.459451434e+00 -5.459451434e+00 -3.643321499e+00 -3.643321499e+00 -5.353568361e+00 -5.353568361e+00 -2.245190516e+00 -2.245190516e+00 2.38 -5.651222530e+00 -5.651222530e+00 -4.070892712e+00 -4.070892712e+00 -5.454838143e+00 -5.454838143e+00 -2.829731425e+00 -2.829731425e+00 2.40 -5.831508517e+00 -5.831508517e+00 -4.477802564e+00 -4.477802564e+00 -5.555361810e+00 -5.555361810e+00 -3.385130702e+00 -3.385130702e+00 2.42 -6.002447749e+00 -6.002447749e+00 -4.866605314e+00 -4.866605314e+00 -5.655386593e+00 -5.655386593e+00 -3.912992483e+00 -3.912992483e+00 2.44 -6.165625654e+00 -6.165625654e+00 -5.239736905e+00 -5.239736905e+00 -5.755050757e+00 -5.755050757e+00 -4.414384020e+00 -4.414384020e+00 2.46 -6.322061739e+00 -6.322061739e+00 -5.598969208e+00 -5.598969208e+00 -5.854262306e+00 -5.854262306e+00 -4.889530780e+00 -4.889530780e+00 2.48 -6.470323545e+00 -6.470323545e+00 -5.942476671e+00 -5.942476671e+00 -5.951071521e+00 -5.951071521e+00 -5.335370470e+00 -5.335370470e+00 2.50 -6.607085096e+00 -6.607085096e+00 -6.265766221e+00 -6.265766221e+00 -6.042060153e+00 -6.042060153e+00 -5.746424418e+00 -5.746424418e+00 2.52 -6.728554808e+00 -6.728554808e+00 -6.563742613e+00 -6.563742613e+00 -6.123556075e+00 -6.123556075e+00 -6.116959053e+00 -6.116959053e+00 2.54 -6.830309425e+00 -6.830309425e+00 -6.830348908e+00 -6.830348908e+00 -6.191864642e+00 -6.191864642e+00 -6.442413046e+00 -6.442413046e+00 2.56 -6.908322951e+00 -6.908322951e+00 -7.060123309e+00 -7.060123309e+00 -6.243798507e+00 -6.243798507e+00 -6.719879712e+00 -6.719879712e+00 2.58 -6.963643858e+00 -6.963643858e+00 -7.254440158e+00 -7.254440158e+00 -6.279590243e+00 -6.279590243e+00 -6.953175818e+00 -6.953175818e+00 2.60 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