# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = HeTa # 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 nan nan nan nan 0.78 nan nan nan nan 5.898154346e+02 5.898154346e+02 nan nan 0.80 nan nan nan nan 5.142669274e+02 5.142669274e+02 nan nan 0.82 nan nan nan nan 4.478045387e+02 4.478045387e+02 nan nan 0.84 nan nan nan nan 3.905862983e+02 3.905862983e+02 nan nan 0.86 nan nan nan nan 3.411490668e+02 3.411490668e+02 nan nan 0.88 nan nan nan nan 2.983937800e+02 2.983937800e+02 nan nan 0.90 5.597825234e+02 5.597825234e+02 nan nan 2.612289337e+02 2.612289337e+02 nan nan 0.92 4.928091250e+02 4.928091250e+02 nan nan 2.287022332e+02 2.287022332e+02 nan nan 0.94 4.342332698e+02 4.342332698e+02 nan nan 2.000859328e+02 2.000859328e+02 nan nan 0.96 3.829463118e+02 3.829463118e+02 nan nan 1.750379416e+02 1.750379416e+02 nan nan 0.98 3.379930214e+02 3.379930214e+02 nan nan 1.532377280e+02 1.532377280e+02 nan nan 1.00 2.984593856e+02 2.984593856e+02 5.361265165e+02 5.361265165e+02 1.342009465e+02 1.342009465e+02 6.545313307e+02 6.545313307e+02 1.02 2.637700445e+02 2.637700445e+02 4.770155609e+02 4.770155609e+02 1.175345785e+02 1.175345785e+02 5.857848487e+02 5.857848487e+02 1.04 2.331523501e+02 2.331523501e+02 4.245323712e+02 4.245323712e+02 1.029603551e+02 1.029603551e+02 5.244459710e+02 5.244459710e+02 1.06 2.060227074e+02 2.060227074e+02 3.780797512e+02 3.780797512e+02 9.023625686e+01 9.023625686e+01 4.696185404e+02 4.696185404e+02 1.08 1.818955255e+02 1.818955255e+02 3.370290409e+02 3.370290409e+02 7.913092759e+01 7.913092759e+01 4.206130025e+02 4.206130025e+02 1.10 1.605241812e+02 1.605241812e+02 3.006617800e+02 3.006617800e+02 6.943777886e+01 6.943777886e+01 3.768639422e+02 3.768639422e+02 1.12 1.417312902e+02 1.417312902e+02 2.683705121e+02 2.683705121e+02 6.095817008e+01 6.095817008e+01 3.378051885e+02 3.378051885e+02 1.14 1.252150081e+02 1.252150081e+02 2.396377169e+02 2.396377169e+02 5.351831390e+01 5.351831390e+01 3.029038328e+02 3.029038328e+02 1.16 1.106561051e+02 1.106561051e+02 2.140260294e+02 2.140260294e+02 4.698843172e+01 4.698843172e+01 2.717240325e+02 2.717240325e+02 1.18 9.781201965e+01 9.781201965e+01 1.911954940e+02 1.911954940e+02 4.127206532e+01 4.127206532e+01 2.439602951e+02 2.439602951e+02 1.20 8.647255871e+01 8.647255871e+01 1.708427975e+02 1.708427975e+02 3.627157113e+01 3.627157113e+01 2.192098666e+02 2.192098666e+02 1.22 7.644637378e+01 7.644637378e+01 1.526820206e+02 1.526820206e+02 3.187995030e+01 3.187995030e+01 1.970347597e+02 1.970347597e+02 1.24 6.756879258e+01 6.756879258e+01 1.366492125e+02 1.366492125e+02 2.818457638e+01 2.818457638e+01 1.771322813e+02 1.771322813e+02 1.26 5.970248566e+01 5.970248566e+01 1.223260612e+02 1.223260612e+02 2.490206112e+01 2.490206112e+01 1.592400692e+02 1.592400692e+02 1.28 5.271942278e+01 5.271942278e+01 1.094732326e+02 1.094732326e+02 2.193283858e+01 2.193283858e+01 1.431377769e+02 1.431377769e+02 1.30 4.650808191e+01 4.650808191e+01 9.792383257e+01 9.792383257e+01 1.924960490e+01 1.924960490e+01 1.286383224e+02 1.286383224e+02 1.32 4.118317402e+01 4.118317402e+01 8.779777321e+01 8.779777321e+01 1.696022103e+01 1.696022103e+01 1.158475804e+02 1.158475804e+02 1.34 3.647800413e+01 3.647800413e+01 7.872248441e+01 7.872248441e+01 1.490604660e+01 1.490604660e+01 1.043633587e+02 1.043633587e+02 1.36 3.234402638e+01 3.234402638e+01 7.062527422e+01 7.062527422e+01 1.306898993e+01 1.306898993e+01 9.407838365e+01 9.407838365e+01 1.38 2.872508771e+01 2.872508771e+01 6.341971804e+01 6.341971804e+01 1.143068168e+01 1.143068168e+01 8.493933662e+01 8.493933662e+01 1.40 2.555440428e+01 2.555440428e+01 5.700303951e+01 5.700305938e+01 9.972028967e+00 9.972031295e+00 7.675121686e+01 7.675121686e+01 1.42 2.283871593e+01 2.283871593e+01 5.127962030e+01 5.127962030e+01 8.673207355e+00 8.673207355e+00 6.939901414e+01 6.939901414e+01 1.44 2.056782371e+01 2.056782371e+01 4.617198345e+01 4.617198345e+01 7.515532255e+00 7.515532255e+00 6.279896713e+01 6.279896713e+01 1.46 1.852399045e+01 1.852399045e+01 4.161298835e+01 4.161298835e+01 6.483985959e+00 6.483985959e+00 5.687599267e+01 5.687599267e+01 1.48 1.668530559e+01 1.668530559e+01 3.754039411e+01 3.754039411e+01 5.564282826e+00 5.564282826e+00 5.157369578e+01 5.157369578e+01 1.50 1.503121252e+01 1.503121252e+01 3.389862872e+01 3.389862872e+01 4.745884908e+00 4.745884908e+00 4.681473878e+01 4.681473878e+01 1.52 1.354124370e+01 1.354124370e+01 3.063962130e+01 3.063962130e+01 4.021875082e+00 4.021875082e+00 4.250575547e+01 4.250575547e+01 1.54 1.219723781e+01 1.219723781e+01 2.772032946e+01 2.772032946e+01 3.385197121e+00 3.385197121e+00 3.858930115e+01 3.858930115e+01 1.56 1.098135793e+01 1.098135793e+01 2.509168133e+01 2.509168133e+01 2.819295149e+00 2.819295149e+00 3.503146318e+01 3.503146318e+01 1.58 9.875069345e+00 9.875069345e+00 2.269958818e+01 2.269958818e+01 2.298321953e+00 2.298321953e+00 3.180666600e+01 3.180666600e+01 1.60 8.858917474e+00 8.858917474e+00 2.049436559e+01 2.049436559e+01 1.796653792e+00 1.796653792e+00 2.888611717e+01 2.888611717e+01 1.62 7.915539299e+00 7.915539299e+00 1.844838488e+01 1.844838488e+01 1.307071818e+00 1.307071818e+00 2.622770124e+01 2.622770124e+01 1.64 7.034701679e+00 7.034701679e+00 1.656640288e+01 1.656640288e+01 8.497508980e-01 8.497508980e-01 2.379624728e+01 2.379624728e+01 1.66 6.209593937e+00 6.209593937e+00 1.485878529e+01 1.485878529e+01 4.473134594e-01 4.473134594e-01 2.156371775e+01 2.156371775e+01 1.68 5.435402735e+00 5.435402735e+00 1.332315477e+01 1.332315477e+01 1.084688707e-01 1.084688707e-01 1.951124498e+01 1.951124498e+01 1.70 4.707330807e+00 4.707330807e+00 1.193592137e+01 1.193592137e+01 -1.803282194e-01 -1.803282194e-01 1.762273935e+01 1.762273935e+01 1.72 4.021779660e+00 4.021779660e+00 1.067189539e+01 1.067189539e+01 -4.349999405e-01 -4.349999405e-01 1.588334557e+01 1.588334557e+01 1.74 3.378295647e+00 3.378295647e+00 9.547255113e+00 9.547255113e+00 -6.673520029e-01 -6.673520029e-01 1.427694965e+01 1.427694965e+01 1.76 2.777177600e+00 2.777177600e+00 8.547630973e+00 8.547630973e+00 -8.807028724e-01 -8.807028724e-01 1.278785948e+01 1.278785948e+01 1.78 2.218395291e+00 2.218395291e+00 7.603575281e+00 7.603575281e+00 -1.077563552e+00 -1.077563552e+00 1.140240846e+01 1.140240846e+01 1.80 1.694451506e+00 1.694451506e+00 6.710957882e+00 6.710957882e+00 -1.260449297e+00 -1.260449297e+00 1.011297594e+01 1.011297594e+01 1.82 1.194050472e+00 1.194050472e+00 5.866182654e+00 5.866182654e+00 -1.431637511e+00 -1.431637511e+00 8.918465031e+00 8.918465031e+00 1.84 7.073284003e-01 7.073284003e-01 5.067559736e+00 5.067559736e+00 -1.592571793e+00 -1.592571793e+00 7.819978727e+00 7.819978727e+00 1.86 2.301995959e-01 2.301995959e-01 4.314283981e+00 4.314283981e+00 -1.743838003e+00 -1.743838003e+00 6.817689990e+00 6.817689990e+00 1.88 -2.244270242e-01 -2.244270242e-01 3.607219651e+00 3.607219651e+00 -1.884339096e+00 -1.884339096e+00 5.905064043e+00 5.905064043e+00 1.90 -6.404311291e-01 -6.404311291e-01 2.947562514e+00 2.947562514e+00 -2.012711962e+00 -2.012711962e+00 5.073749473e+00 5.073749473e+00 1.92 -1.002470351e+00 -1.002470351e+00 2.336505023e+00 2.336505023e+00 -2.127454484e+00 -2.127454484e+00 4.315159045e+00 4.315159045e+00 1.94 -1.307487415e+00 -1.307487415e+00 1.775120611e+00 1.775120611e+00 -2.226533880e+00 -2.226533880e+00 3.656968934e+00 3.656968934e+00 1.96 -1.563658702e+00 -1.563658702e+00 1.264390591e+00 1.264390591e+00 -2.307830341e+00 -2.307830341e+00 3.070562089e+00 3.070562089e+00 1.98 -1.779521325e+00 -1.779521325e+00 8.051184790e-01 8.051184790e-01 -2.369386979e+00 -2.369386979e+00 2.534934593e+00 2.534934593e+00 2.00 -1.962366382e+00 -1.962366382e+00 3.964150877e-01 3.964150877e-01 -2.411021792e+00 -2.411021792e+00 2.052025909e+00 2.052025909e+00 2.02 -2.113931005e+00 -2.113931005e+00 3.699682048e-02 3.699682048e-02 -2.432708526e+00 -2.432708526e+00 1.621255262e+00 1.621255262e+00 2.04 -2.237004248e+00 -2.237004248e+00 -2.773321955e-01 -2.773321955e-01 -2.436207880e+00 -2.436207880e+00 1.238081613e+00 1.238081613e+00 2.06 -2.334995094e+00 -2.334995094e+00 -5.512750157e-01 -5.512750157e-01 -2.423674987e+00 -2.423674987e+00 8.972432352e-01 8.972432352e-01 2.08 -2.411336980e+00 -2.411336980e+00 -7.894977904e-01 -7.894977904e-01 -2.397326999e+00 -2.397326999e+00 5.938712392e-01 5.938712392e-01 2.10 -2.469484867e+00 -2.469484867e+00 -9.963081735e-01 -9.963081735e-01 -2.359244358e+00 -2.359244358e+00 3.240948974e-01 3.240948974e-01 2.12 -2.512884916e+00 -2.512884916e+00 -1.174632328e+00 -1.174632328e+00 -2.310860353e+00 -2.310860353e+00 8.389045897e-02 8.389045897e-02 2.14 -2.544745927e+00 -2.544745927e+00 -1.326808236e+00 -1.326808236e+00 -2.253259789e+00 -2.253259789e+00 -1.301962678e-01 -1.301962678e-01 2.16 -2.567182115e+00 -2.567182115e+00 -1.455211973e+00 -1.455211973e+00 -2.187568508e+00 -2.187568508e+00 -3.215997528e-01 -3.215997528e-01 2.18 -2.582013194e+00 -2.582013194e+00 -1.562547224e+00 -1.562547224e+00 -2.115454115e+00 -2.115454115e+00 -4.937020879e-01 -4.937020879e-01 2.20 -2.591073208e+00 -2.591073208e+00 -1.654296763e+00 -1.654296763e+00 -2.038822494e+00 -2.038822494e+00 -6.498971226e-01 -6.498971226e-01 2.22 -2.595676866e+00 -2.595676866e+00 -1.736057275e+00 -1.736057275e+00 -1.959352101e+00 -1.959352101e+00 -7.934082337e-01 -7.934082337e-01 2.24 -2.595575877e+00 -2.595575877e+00 -1.811735423e+00 -1.811735423e+00 -1.877661268e+00 -1.877661268e+00 -9.257251035e-01 -9.257251035e-01 2.26 -2.590154792e+00 -2.590154792e+00 -1.884624152e+00 -1.884624152e+00 -1.794058037e+00 -1.794058037e+00 -1.047843407e+00 -1.047843407e+00 2.28 -2.578890861e+00 -2.578890861e+00 -1.955004155e+00 -1.955004155e+00 -1.708846446e+00 -1.708846446e+00 -1.160789569e+00 -1.160789569e+00 2.30 -2.561835710e+00 -2.561835710e+00 -2.019418181e+00 -2.019418181e+00 -1.622326095e+00 -1.622326095e+00 -1.265204032e+00 -1.265204032e+00 2.32 -2.539898335e+00 -2.539898335e+00 -2.074186320e+00 -2.074186320e+00 -1.534818696e+00 -1.534818696e+00 -1.361659067e+00 -1.361659067e+00 2.34 -2.513367165e+00 -2.513367165e+00 -2.115669471e+00 -2.115669471e+00 -1.446685701e+00 -1.446685701e+00 -1.450500386e+00 -1.450500386e+00 2.36 -2.482616840e+00 -2.482616840e+00 -2.141764554e+00 -2.141764554e+00 -1.358460011e+00 -1.358460011e+00 -1.531695417e+00 -1.531695417e+00 2.38 -2.448042595e+00 -2.448042595e+00 -2.154814487e+00 -2.154814487e+00 -1.270809567e+00 -1.270809567e+00 -1.605051591e+00 -1.605051591e+00 2.40 -2.410068555e+00 -2.410068555e+00 -2.158068345e+00 -2.158068345e+00 -1.184445059e+00 -1.184445059e+00 -1.670511372e+00 -1.670511372e+00 2.42 -2.369045924e+00 -2.369045924e+00 -2.154724569e+00 -2.154724569e+00 -1.099947186e+00 -1.099947186e+00 -1.728087029e+00 -1.728087029e+00 2.44 -2.325008077e+00 -2.325008077e+00 -2.147701939e+00 -2.147701939e+00 -1.017719202e+00 -1.017719202e+00 -1.778830288e+00 -1.778830288e+00 2.46 -2.277820713e+00 -2.277820713e+00 -2.138564519e+00 -2.138564519e+00 -9.383100039e-01 -9.383100039e-01 -1.824365527e+00 -1.824365527e+00 2.48 -2.227323284e+00 -2.227323284e+00 -2.127796437e+00 -2.127796437e+00 -8.619237991e-01 -8.619237991e-01 -1.866395386e+00 -1.866395386e+00 2.50 -2.173517529e+00 -2.173517529e+00 -2.115748155e+00 -2.115748155e+00 -7.886131203e-01 -7.886131203e-01 -1.906575613e+00 -1.906575613e+00 2.52 -2.116750472e+00 -2.116750472e+00 -2.102770573e+00 -2.102770573e+00 -7.184378523e-01 -7.184378523e-01 -1.946335335e+00 -1.946335335e+00 2.54 -2.057414480e+00 -2.057414480e+00 -2.089222376e+00 -2.089222376e+00 -6.514764874e-01 -6.514764874e-01 -1.985014507e+00 -1.985014507e+00 2.56 -1.995894198e+00 -1.995894198e+00 -2.075470291e+00 -2.075470291e+00 -5.878298941e-01 -5.878298941e-01 -2.020769024e+00 -2.020769024e+00 2.58 -1.932441535e+00 -1.932441535e+00 -2.061883775e+00 -2.061883775e+00 -5.276252220e-01 -5.276252220e-01 -2.051733032e+00 -2.051733032e+00 2.60 -1.867235455e+00 -1.867235455e+00 -2.048816299e+00 -2.048816299e+00 -4.710026840e-01 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-1.884106073e-01 -2.085232881e+00 -2.085232881e+00 2.76 -1.310121312e+00 -1.310121312e+00 -1.966347132e+00 -1.966347132e+00 -1.652804388e-01 -1.652804388e-01 -2.076088678e+00 -2.076088678e+00 2.78 -1.241103335e+00 -1.241103335e+00 -1.956317803e+00 -1.956317803e+00 -1.463111516e-01 -1.463111516e-01 -2.065680028e+00 -2.065680028e+00 2.80 -1.173537473e+00 -1.173537473e+00 -1.945531527e+00 -1.945539413e+00 -1.312050510e-01 -1.312050510e-01 -2.054181158e+00 -2.054179917e+00 2.82 -1.107803638e+00 -1.107803638e+00 -1.933960294e+00 -1.933960294e+00 -1.194885456e-01 -1.194885456e-01 -2.041859695e+00 -2.041859695e+00 2.84 -1.044195745e+00 -1.044195745e+00 -1.921587348e+00 -1.921587348e+00 -1.105378462e-01 -1.105378462e-01 -2.028953001e+00 -2.028953001e+00 2.86 -9.828578198e-01 -9.828578198e-01 -1.908301084e+00 -1.908301084e+00 -1.035077256e-01 -1.035077256e-01 -2.015663615e+00 -2.015663615e+00 2.88 -9.238253926e-01 -9.238253926e-01 -1.894004236e+00 -1.894004236e+00 -9.740071163e-02 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