# 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 = HeW # 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 6.321453333e+02 6.321453333e+02 nan nan 0.80 nan nan nan nan 5.496424105e+02 5.496424105e+02 nan nan 0.82 nan nan nan nan 4.839343191e+02 4.839343191e+02 nan nan 0.84 nan nan nan nan 4.279451325e+02 4.279451325e+02 nan nan 0.86 nan nan nan nan 3.796050243e+02 3.796050243e+02 nan nan 0.88 nan nan nan nan 3.376617021e+02 3.376617021e+02 nan nan 0.90 6.212234100e+02 6.212234100e+02 nan nan 3.009655952e+02 3.009655952e+02 nan nan 0.92 5.526272925e+02 5.526272925e+02 nan nan 2.687739884e+02 2.687739884e+02 nan nan 0.94 4.933973645e+02 4.933973645e+02 nan nan 2.405195575e+02 2.405195575e+02 nan nan 0.96 4.418881142e+02 4.418881142e+02 nan nan 2.155026717e+02 2.155026717e+02 nan nan 0.98 3.966775400e+02 3.966775400e+02 nan nan 1.931858138e+02 1.931858138e+02 nan nan 1.00 3.566289247e+02 3.566289247e+02 6.260777793e+02 6.260777793e+02 1.732227152e+02 1.732227152e+02 7.778304937e+02 7.778304937e+02 1.02 3.211387410e+02 3.211387410e+02 5.609241519e+02 5.609241519e+02 1.553324477e+02 1.553324477e+02 6.975520077e+02 6.975520077e+02 1.04 2.894260603e+02 2.894260603e+02 5.035012040e+02 5.035012040e+02 1.393160516e+02 1.393160516e+02 6.262201190e+02 6.262201190e+02 1.06 2.610829340e+02 2.610829340e+02 4.527815584e+02 4.527815584e+02 1.250136225e+02 1.250136225e+02 5.627873751e+02 5.627873751e+02 1.08 2.357962215e+02 2.357962215e+02 4.079459112e+02 4.079459112e+02 1.122513702e+02 1.122513702e+02 5.063469131e+02 5.063469131e+02 1.10 2.131542430e+02 2.131542430e+02 3.682213034e+02 3.682213034e+02 1.008816467e+02 1.008816467e+02 4.560852848e+02 4.560852848e+02 1.12 1.927684344e+02 1.927684344e+02 3.329498070e+02 3.329498070e+02 9.080552189e+01 9.080552189e+01 4.113267399e+02 4.113267399e+02 1.14 1.743764710e+02 1.743764710e+02 3.015506015e+02 3.015506015e+02 8.189201427e+01 8.189201427e+01 3.715053517e+02 3.715053517e+02 1.16 1.577655595e+02 1.577655595e+02 2.734587134e+02 2.734587134e+02 7.397462864e+01 7.397462864e+01 3.360232048e+02 3.360232048e+02 1.18 1.427481727e+02 1.427481727e+02 2.481960501e+02 2.481960501e+02 6.689280137e+01 6.689280137e+01 3.044070603e+02 3.044070603e+02 1.20 1.291363506e+02 1.291363506e+02 2.254057169e+02 2.254057169e+02 6.053202616e+01 6.053202616e+01 2.761619998e+02 2.761619998e+02 1.22 1.167631766e+02 1.167631766e+02 2.047994369e+02 2.047994369e+02 5.480189923e+01 5.480189923e+01 2.507637392e+02 2.507637392e+02 1.24 1.054980883e+02 1.054980883e+02 1.863695189e+02 1.863695189e+02 4.984780096e+01 4.984780096e+01 2.278626348e+02 2.278626348e+02 1.26 9.524073496e+01 9.524073496e+01 1.696945263e+02 1.696945263e+02 4.538327066e+01 4.538327066e+01 2.071613488e+02 2.071613488e+02 1.28 8.593807660e+01 8.593807660e+01 1.545340812e+02 1.545340812e+02 4.129246734e+01 4.129246734e+01 1.884330573e+02 1.884330573e+02 1.30 7.751957391e+01 7.751957391e+01 1.407410167e+02 1.407410167e+02 3.753791494e+01 3.753791494e+01 1.714746897e+02 1.714746897e+02 1.32 6.878462605e+01 6.878462605e+01 1.266542789e+02 1.266542789e+02 3.332265022e+01 3.332265022e+01 1.545768654e+02 1.545768654e+02 1.34 6.102956475e+01 6.102956475e+01 1.139664076e+02 1.139664076e+02 2.953677594e+01 2.953677594e+01 1.393934863e+02 1.393934863e+02 1.36 5.415179281e+01 5.415179281e+01 1.025273565e+02 1.025273565e+02 2.614540146e+01 2.614540146e+01 1.257382558e+02 1.257382558e+02 1.38 4.805917834e+01 4.805917834e+01 9.220458753e+01 9.220458753e+01 2.311351972e+01 2.311351972e+01 1.135177020e+02 1.135177020e+02 1.40 4.267406120e+01 4.267406120e+01 8.291039089e+01 8.291037102e+01 2.041017668e+01 2.041017901e+01 1.025084114e+02 1.025084114e+02 1.42 3.800491250e+01 3.800491250e+01 7.455536991e+01 7.455536991e+01 1.800373864e+01 1.800373864e+01 9.257120008e+01 9.257120008e+01 1.44 3.405702424e+01 3.405702424e+01 6.704764960e+01 6.704764960e+01 1.586341627e+01 1.586341627e+01 8.360944850e+01 8.360944850e+01 1.46 3.056514687e+01 3.056514687e+01 6.030324460e+01 6.030324460e+01 1.396136695e+01 1.396136695e+01 7.555240820e+01 7.555240820e+01 1.48 2.748031111e+01 2.748031111e+01 5.424343862e+01 5.424343862e+01 1.227154609e+01 1.227154609e+01 6.833328108e+01 6.833328108e+01 1.50 2.475623392e+01 2.475623392e+01 4.879815164e+01 4.879815164e+01 1.077181381e+01 1.077181381e+01 6.187980138e+01 6.187980138e+01 1.52 2.234670112e+01 2.234670112e+01 4.390765871e+01 4.390765871e+01 9.441582608e+00 9.441582608e+00 5.610227150e+01 5.610227150e+01 1.54 2.020880895e+01 2.020880895e+01 3.951526240e+01 3.951526240e+01 8.258550347e+00 8.258550347e+00 5.094124997e+01 5.094124997e+01 1.56 1.830320278e+01 1.830320278e+01 3.557128570e+01 3.557128570e+01 7.206931944e+00 7.206931944e+00 4.632134464e+01 4.632134464e+01 1.58 1.659244980e+01 1.659244980e+01 3.203531937e+01 3.203531937e+01 6.280963310e+00 6.280963310e+00 4.216414749e+01 4.216414749e+01 1.60 1.504054669e+01 1.504054669e+01 2.887305555e+01 2.887305555e+01 5.478056688e+00 5.478056688e+00 3.839366422e+01 3.839366422e+01 1.62 1.361572317e+01 1.361572317e+01 2.604290403e+01 2.604290403e+01 4.784273978e+00 4.784273978e+00 3.494755978e+01 3.494755978e+01 1.64 1.229938460e+01 1.229938460e+01 2.350034815e+01 2.350034815e+01 4.175498520e+00 4.175498520e+00 3.178466404e+01 3.178466404e+01 1.66 1.107631361e+01 1.107631361e+01 2.120424843e+01 2.120424843e+01 3.629931998e+00 3.629931998e+00 2.887253452e+01 2.887253452e+01 1.68 9.932586798e+00 9.932586798e+00 1.912003010e+01 1.912003010e+01 3.131838977e+00 3.131838977e+00 2.618604813e+01 2.618604813e+01 1.70 8.855456513e+00 8.855456513e+00 1.722313197e+01 1.722313197e+01 2.673101301e+00 2.673101301e+00 2.370236538e+01 2.370236538e+01 1.72 7.835228591e+00 7.835228591e+00 1.548946918e+01 1.548946918e+01 2.245716908e+00 2.245716908e+00 2.140131982e+01 2.140131982e+01 1.74 6.866782274e+00 6.866782274e+00 1.394062145e+01 1.394062145e+01 1.842778005e+00 1.842778005e+00 1.926742417e+01 1.926742417e+01 1.76 5.944087293e+00 5.944087293e+00 1.256358244e+01 1.256358244e+01 1.460107824e+00 1.460107824e+00 1.728767339e+01 1.728767339e+01 1.78 5.061792887e+00 5.061792887e+00 1.127085300e+01 1.127085300e+01 1.093789328e+00 1.093789328e+00 1.545087683e+01 1.545087683e+01 1.80 4.219804160e+00 4.219804160e+00 1.004903835e+01 1.004903835e+01 7.403546156e-01 7.403546156e-01 1.374442566e+01 1.374442566e+01 1.82 3.424957532e+00 3.424957532e+00 8.888475859e+00 8.888475859e+00 3.980526923e-01 3.980526923e-01 1.215387723e+01 1.215387723e+01 1.84 2.690645667e+00 2.690645667e+00 7.787852591e+00 7.787852591e+00 6.894274410e-02 6.894274410e-02 1.067158861e+01 1.067158861e+01 1.86 2.027022585e+00 2.027022585e+00 6.747960233e+00 6.747960233e+00 -2.440738107e-01 -2.440738107e-01 9.292755896e+00 9.292755896e+00 1.88 1.427610583e+00 1.427610583e+00 5.770776968e+00 5.770776968e+00 -5.374298652e-01 -5.374298652e-01 8.016724542e+00 8.016724542e+00 1.90 8.829952370e-01 8.829952370e-01 4.858848478e+00 4.858848478e+00 -8.073905908e-01 -8.073905908e-01 6.843343199e+00 6.843343199e+00 1.92 3.846668428e-01 3.846668428e-01 4.015107869e+00 4.015107869e+00 -1.050133512e+00 -1.050133512e+00 5.771724348e+00 5.771724348e+00 1.94 -7.086941299e-02 -7.086941299e-02 3.242835931e+00 3.242835931e+00 -1.261820004e+00 -1.261820004e+00 4.840764134e+00 4.840764134e+00 1.96 -4.829069496e-01 -4.829069496e-01 2.545578065e+00 2.545578065e+00 -1.438605566e+00 -1.438605566e+00 4.021782759e+00 4.021782759e+00 1.98 -8.503816588e-01 -8.503816588e-01 1.926793185e+00 1.926793185e+00 -1.577035338e+00 -1.577035338e+00 3.288545059e+00 3.288545059e+00 2.00 -1.171635482e+00 -1.171635482e+00 1.387624022e+00 1.387624022e+00 -1.676245911e+00 -1.676245911e+00 2.641296945e+00 2.641296945e+00 2.02 -1.444280735e+00 -1.444280735e+00 9.277646269e-01 9.277646269e-01 -1.736168370e+00 -1.736168370e+00 2.079951643e+00 2.079951643e+00 2.04 -1.671293134e+00 -1.671293134e+00 5.394640825e-01 5.394640825e-01 -1.760746465e+00 -1.760746465e+00 1.597942785e+00 1.597942785e+00 2.06 -1.857025187e+00 -1.857025187e+00 2.133009903e-01 2.133009903e-01 -1.755028691e+00 -1.755028691e+00 1.186767369e+00 1.186767369e+00 2.08 -2.005762964e+00 -2.005762964e+00 -5.985634433e-02 -5.985634433e-02 -1.724120544e+00 -1.724120544e+00 8.381905958e-01 8.381905958e-01 2.10 -2.121754854e+00 -2.121754854e+00 -2.884351860e-01 -2.884351860e-01 -1.672987274e+00 -1.672987274e+00 5.444477086e-01 5.444477086e-01 2.12 -2.209258907e+00 -2.209258907e+00 -4.792845183e-01 -4.792845183e-01 -1.605752918e+00 -1.605752918e+00 2.975345464e-01 2.975345464e-01 2.14 -2.272683933e+00 -2.272683933e+00 -6.393574015e-01 -6.393574015e-01 -1.526280827e+00 -1.526280827e+00 8.978935184e-02 8.978935184e-02 2.16 -2.316009144e+00 -2.316009144e+00 -7.758854623e-01 -7.758854623e-01 -1.438488229e+00 -1.438488229e+00 -8.641211073e-02 -8.641211073e-02 2.18 -2.343051929e+00 -2.343051929e+00 -8.958572234e-01 -8.958572234e-01 -1.346342815e+00 -1.346342815e+00 -2.385330143e-01 -2.385330143e-01 2.20 -2.357596410e+00 -2.357596410e+00 -1.004812059e+00 -1.004812059e+00 -1.253858378e+00 -1.253858378e+00 -3.738750262e-01 -3.738750262e-01 2.22 -2.362666917e+00 -2.362666917e+00 -1.105527615e+00 -1.105527615e+00 -1.164564675e+00 -1.164564675e+00 -4.990331043e-01 -4.990331043e-01 2.24 -2.358321901e+00 -2.358321901e+00 -1.196478710e+00 -1.196478710e+00 -1.079669740e+00 -1.079669740e+00 -6.165547845e-01 -6.165547845e-01 2.26 -2.343874444e+00 -2.343874444e+00 -1.274904662e+00 -1.274904662e+00 -9.997776318e-01 -9.997776318e-01 -7.276125374e-01 -7.276125374e-01 2.28 -2.318873973e+00 -2.318873973e+00 -1.340846007e+00 -1.340846007e+00 -9.255545276e-01 -9.255545276e-01 -8.334132798e-01 -8.334132798e-01 2.30 -2.283977059e+00 -2.283977059e+00 -1.397615681e+00 -1.397615681e+00 -8.572466765e-01 -8.572466765e-01 -9.348553715e-01 -9.348553715e-01 2.32 -2.240849499e+00 -2.240849499e+00 -1.448436559e+00 -1.448436559e+00 -7.948227328e-01 -7.948227328e-01 -1.032711952e+00 -1.032711952e+00 2.34 -2.190575757e+00 -2.190575757e+00 -1.496324489e+00 -1.496324489e+00 -7.382413660e-01 -7.382413660e-01 -1.127434394e+00 -1.127434394e+00 2.36 -2.134473653e+00 -2.134473653e+00 -1.543574707e+00 -1.543574707e+00 -6.873348180e-01 -6.873348180e-01 -1.219155888e+00 -1.219155888e+00 2.38 -2.073949079e+00 -2.073949079e+00 -1.590960051e+00 -1.590960051e+00 -6.418452838e-01 -6.418452838e-01 -1.308075359e+00 -1.308075359e+00 2.40 -2.010424488e+00 -2.010424488e+00 -1.638963857e+00 -1.638963857e+00 -6.015031055e-01 -6.015031055e-01 -1.394631814e+00 -1.394631814e+00 2.42 -1.945242764e+00 -1.945242764e+00 -1.688018653e+00 -1.688018653e+00 -5.660125975e-01 -5.660125975e-01 -1.479234605e+00 -1.479234605e+00 2.44 -1.879146656e+00 -1.879146656e+00 -1.738329345e+00 -1.738329345e+00 -5.349656175e-01 -5.349656175e-01 -1.561510410e+00 -1.561510410e+00 2.46 -1.812630483e+00 -1.812630483e+00 -1.789764225e+00 -1.789764225e+00 -5.080534966e-01 -5.080534966e-01 -1.639983814e+00 -1.639983814e+00 2.48 -1.746214245e+00 -1.746214245e+00 -1.841770056e+00 -1.841770056e+00 -4.847463276e-01 -4.847463276e-01 -1.713192867e+00 -1.713192867e+00 2.50 -1.680449623e+00 -1.680449623e+00 -1.893772082e+00 -1.893772082e+00 -4.644758384e-01 -4.644758384e-01 -1.779751482e+00 -1.779751482e+00 2.52 -1.615914713e+00 -1.615914713e+00 -1.945168028e+00 -1.945168028e+00 -4.466338237e-01 -4.466338237e-01 -1.838408844e+00 -1.838408844e+00 2.54 -1.553213665e+00 -1.553213665e+00 -1.995361509e+00 -1.995361509e+00 -4.306816224e-01 -4.306816224e-01 -1.889708121e+00 -1.889708121e+00 2.56 -1.492959372e+00 -1.492959372e+00 -2.043775762e+00 -2.043775762e+00 -4.161861275e-01 -4.161861275e-01 -1.935115008e+00 -1.935115008e+00 2.58 -1.435539490e+00 -1.435539490e+00 -2.089820888e+00 -2.089820888e+00 -4.027171133e-01 -4.027171133e-01 -1.975994533e+00 -1.975994533e+00 2.60 -1.381244014e+00 -1.381244014e+00 -2.133088636e+00 -2.133088636e+00 -3.900351181e-01 -3.900351181e-01 -2.013627623e+00 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