# 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 = TaW # 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 4.932428729e+03 4.932428729e+03 nan nan 0.80 nan nan nan nan 4.435421702e+03 4.435421702e+03 nan nan 0.82 nan nan nan nan 3.999385128e+03 3.999385128e+03 nan nan 0.84 nan nan nan nan 3.614402311e+03 3.614402311e+03 nan nan 0.86 nan nan nan nan 3.273264942e+03 3.273264942e+03 nan nan 0.88 nan nan nan nan 2.970784796e+03 2.970784796e+03 nan nan 0.90 4.438818828e+03 4.438818828e+03 nan nan 2.701877877e+03 2.701877877e+03 nan nan 0.92 4.036115262e+03 4.036115262e+03 nan nan 2.462063165e+03 2.462063165e+03 nan nan 0.94 3.677115055e+03 3.677115055e+03 nan nan 2.247706794e+03 2.247706794e+03 nan nan 0.96 3.356494727e+03 3.356494727e+03 nan nan 2.055750164e+03 2.055750164e+03 nan nan 0.98 3.069686087e+03 3.069686087e+03 nan nan 1.883425308e+03 1.883425308e+03 nan nan 1.00 2.812422671e+03 2.812422671e+03 3.999383882e+03 3.999383882e+03 1.727993930e+03 1.727993930e+03 4.344392603e+03 4.344392603e+03 1.02 2.534269242e+03 2.534269242e+03 3.600506878e+03 3.600506878e+03 1.555868360e+03 1.555868360e+03 3.914181430e+03 3.914181430e+03 1.04 2.288391388e+03 2.288391388e+03 3.247284069e+03 3.247284069e+03 1.403328363e+03 1.403328363e+03 3.532588977e+03 3.532588977e+03 1.06 2.070814521e+03 2.070814521e+03 2.935593966e+03 2.935593966e+03 1.268688734e+03 1.268688734e+03 3.193740302e+03 3.193740302e+03 1.08 1.877859331e+03 1.877859331e+03 2.659228394e+03 2.659228394e+03 1.149225000e+03 1.149225000e+03 2.892373631e+03 2.892373631e+03 1.10 1.706261664e+03 1.706261664e+03 2.413498396e+03 2.413498396e+03 1.042963666e+03 1.042963666e+03 2.623880125e+03 2.623880125e+03 1.12 1.553118874e+03 1.553118874e+03 2.194721061e+03 2.194721061e+03 9.483595193e+02 9.483595193e+02 2.384326355e+03 2.384326355e+03 1.14 1.415909463e+03 1.415909463e+03 1.999698630e+03 1.999698630e+03 8.640661546e+02 8.640661546e+02 2.170894373e+03 2.170894373e+03 1.16 1.292940366e+03 1.292940366e+03 1.825619831e+03 1.825619831e+03 7.888932904e+02 7.888932904e+02 1.979996076e+03 1.979996076e+03 1.18 1.182873867e+03 1.182873867e+03 1.669983354e+03 1.669983354e+03 7.217608980e+02 7.217608980e+02 1.808925100e+03 1.808925100e+03 1.20 1.083856277e+03 1.083856277e+03 1.530567023e+03 1.530567023e+03 6.616834317e+02 6.616834317e+02 1.655392059e+03 1.655392059e+03 1.22 9.944895832e+02 9.944895832e+02 1.405395934e+03 1.405395934e+03 6.077697736e+02 6.077697736e+02 1.517285989e+03 1.517285989e+03 1.24 9.136333089e+02 9.136333089e+02 1.293151497e+03 1.293151497e+03 5.596350807e+02 5.596350807e+02 1.392882545e+03 1.392882545e+03 1.26 8.403532890e+02 8.403532890e+02 1.191868034e+03 1.191868034e+03 5.161521531e+02 5.161521531e+02 1.280628908e+03 1.280628908e+03 1.28 7.738448235e+02 7.738448235e+02 1.100051481e+03 1.100051481e+03 4.766046647e+02 4.766046647e+02 1.179154430e+03 1.179154430e+03 1.30 7.134111688e+02 7.134111688e+02 1.016467851e+03 1.016467851e+03 4.404737163e+02 4.404737163e+02 1.087241428e+03 1.087241428e+03 1.32 6.584368504e+02 6.584368504e+02 9.400030359e+02 9.400030359e+02 4.072907062e+02 4.072907062e+02 1.003797481e+03 1.003797481e+03 1.34 6.083548713e+02 6.083548713e+02 8.699091429e+02 8.699091429e+02 3.767584265e+02 3.767584265e+02 9.278473329e+02 9.278473329e+02 1.36 5.626419921e+02 5.626419921e+02 8.056765269e+02 8.056765269e+02 3.486850049e+02 3.486850049e+02 8.585155949e+02 8.585155949e+02 1.38 5.208234923e+02 5.208234923e+02 7.468104214e+02 7.468104214e+02 3.228818073e+02 3.228818073e+02 7.951411284e+02 7.951411284e+02 1.40 4.824634938e+02 4.824634938e+02 6.927093375e+02 6.927093375e+02 2.991046313e+02 2.991046313e+02 7.368427728e+02 7.368427728e+02 1.42 4.473248274e+02 4.473248274e+02 6.427972199e+02 6.427972199e+02 2.771106648e+02 2.771106648e+02 6.829555006e+02 6.829555006e+02 1.44 4.151730854e+02 4.151730854e+02 5.965952370e+02 5.965952370e+02 2.566907884e+02 2.566907884e+02 6.330449837e+02 6.330449837e+02 1.46 3.853173875e+02 3.853173875e+02 5.537180991e+02 5.537180991e+02 2.376780934e+02 2.376780934e+02 5.868308714e+02 5.868308714e+02 1.48 3.575584497e+02 3.575584497e+02 5.138297085e+02 5.138297085e+02 2.199265321e+02 2.199265321e+02 5.440975355e+02 5.440975355e+02 1.50 3.317461912e+02 3.317461912e+02 4.766609864e+02 4.766609864e+02 2.033279236e+02 2.033279236e+02 5.045425240e+02 5.045425240e+02 1.52 3.077392458e+02 3.077392458e+02 4.419923108e+02 4.419923108e+02 1.878017317e+02 1.878017317e+02 4.678096841e+02 4.678096841e+02 1.54 2.853712253e+02 2.853712253e+02 4.096308716e+02 4.096308716e+02 1.732754797e+02 1.732754797e+02 4.336325935e+02 4.336325935e+02 1.56 2.644858363e+02 2.644858363e+02 3.794032519e+02 3.794032519e+02 1.596810205e+02 1.596810205e+02 4.017970365e+02 4.017970365e+02 1.58 2.449442654e+02 2.449442654e+02 3.511534007e+02 3.511534007e+02 1.469530947e+02 1.469530947e+02 3.721116062e+02 3.721116062e+02 1.60 2.266307274e+02 2.266307274e+02 3.247486862e+02 3.247486862e+02 1.350354553e+02 1.350354553e+02 3.444043609e+02 3.444043609e+02 1.62 2.094401545e+02 2.094401545e+02 3.000735189e+02 3.000735189e+02 1.238796521e+02 1.238796521e+02 3.185189712e+02 3.185189712e+02 1.64 1.932772470e+02 1.932772470e+02 2.770235911e+02 2.770235911e+02 1.134440437e+02 1.134440437e+02 2.943061500e+02 2.943061500e+02 1.66 1.780616471e+02 1.780616471e+02 2.555086623e+02 2.555086623e+02 1.036944016e+02 1.036944016e+02 2.716323099e+02 2.716323099e+02 1.68 1.637235657e+02 1.637235657e+02 2.354412492e+02 2.354412492e+02 9.459423231e+01 9.459423231e+01 2.503882324e+02 2.503882324e+02 1.70 1.502009457e+02 1.502009457e+02 2.167197090e+02 2.167197090e+02 8.609388066e+01 8.609388066e+01 2.304773807e+02 2.304773807e+02 1.72 1.374420366e+02 1.374420366e+02 1.992360414e+02 1.992360414e+02 7.813907179e+01 7.813907179e+01 2.118135249e+02 2.118135249e+02 1.74 1.254133184e+02 1.254133184e+02 1.829738982e+02 1.829738982e+02 7.068327543e+01 7.068327543e+01 1.943195478e+02 1.943195478e+02 1.76 1.140860616e+02 1.140860616e+02 1.678546083e+02 1.678546083e+02 6.369223506e+01 6.369223506e+01 1.779255668e+02 1.779255668e+02 1.78 1.034347992e+02 1.034347992e+02 1.536735541e+02 1.536735541e+02 5.715803350e+01 5.715803350e+01 1.625721416e+02 1.625721416e+02 1.80 9.343334405e+01 9.343334405e+01 1.403706653e+02 1.403706653e+02 5.108822014e+01 5.108822014e+01 1.482106570e+02 1.482106570e+02 1.82 8.405656240e+01 8.405656240e+01 1.278939423e+02 1.278939423e+02 4.545628809e+01 4.545628809e+01 1.347972272e+02 1.347972272e+02 1.84 7.528285332e+01 7.528285332e+01 1.161949332e+02 1.161949332e+02 4.023630353e+01 4.023630353e+01 1.222853543e+02 1.222853543e+02 1.86 6.709226651e+01 6.709226651e+01 1.052284672e+02 1.052284672e+02 3.540425027e+01 3.540425027e+01 1.106271800e+02 1.106271800e+02 1.88 5.947185999e+01 5.947185999e+01 9.495439852e+01 9.495439852e+01 3.093996638e+01 3.093996638e+01 9.977378969e+01 9.977378969e+01 1.90 5.245338585e+01 5.245338585e+01 8.533574647e+01 8.533574647e+01 2.682504873e+01 2.682504873e+01 8.967628721e+01 8.967628721e+01 1.92 4.602095733e+01 4.602095733e+01 7.634018010e+01 7.634018010e+01 2.304349438e+01 2.304349438e+01 8.028625561e+01 8.028625561e+01 1.94 4.013966351e+01 4.013966351e+01 6.793737869e+01 6.793737869e+01 1.958048985e+01 1.958048985e+01 7.163365788e+01 7.163365788e+01 1.96 3.477005702e+01 3.477005702e+01 6.012543795e+01 6.012543795e+01 1.642235849e+01 1.642235849e+01 6.363515205e+01 6.363515205e+01 1.98 2.987343544e+01 2.987343544e+01 5.293614500e+01 5.293614500e+01 1.355586266e+01 1.355586266e+01 5.626753023e+01 5.626753023e+01 2.00 2.541591173e+01 2.541591173e+01 4.633896739e+01 4.633896739e+01 1.096575686e+01 1.096575686e+01 4.951875998e+01 4.951875998e+01 2.02 2.154729797e+01 2.154729797e+01 4.053532497e+01 4.053532497e+01 8.753639920e+00 8.753639920e+00 4.358672817e+01 4.358672817e+01 2.04 1.803052482e+01 1.803052482e+01 3.520974511e+01 3.520974511e+01 6.762299523e+00 6.762299523e+00 3.815193750e+01 3.815193750e+01 2.06 1.484431977e+01 1.484431977e+01 3.033533631e+01 3.033533631e+01 4.978547122e+00 4.978547122e+00 3.318450983e+01 3.318450983e+01 2.08 1.196839735e+01 1.196839735e+01 2.588658122e+01 2.588658122e+01 3.389698723e+00 3.389698723e+00 2.865741716e+01 2.865741716e+01 2.10 9.382858474e+00 9.382858474e+00 2.183934802e+01 2.183934802e+01 1.983201119e+00 1.983201119e+00 2.454495241e+01 2.454495241e+01 2.12 7.068454776e+00 7.068454776e+00 1.817400685e+01 1.817400685e+01 7.477754799e-01 7.477754799e-01 2.082229425e+01 2.082229425e+01 2.14 5.006130687e+00 5.006130687e+00 1.487161090e+01 1.487161090e+01 -3.274072755e-01 -3.274072755e-01 1.746501146e+01 1.746501146e+01 2.16 3.178731824e+00 3.178731824e+00 1.191282703e+01 1.191282703e+01 -1.253342862e+00 -1.253342862e+00 1.444899495e+01 1.444899495e+01 2.18 1.570089257e+00 1.570089257e+00 9.277606426e+00 9.277606426e+00 -2.041456756e+00 -2.041456756e+00 1.175069278e+01 1.175069278e+01 2.20 1.641256859e-01 1.641256859e-01 6.944687374e+00 6.944687374e+00 -2.703444667e+00 -2.703444667e+00 9.346539449e+00 9.346539449e+00 2.22 -1.054942357e+00 -1.054942357e+00 4.891187979e+00 4.891187979e+00 -3.251647031e+00 -3.251647031e+00 7.212277627e+00 7.212277627e+00 2.24 -2.102435053e+00 -2.102435053e+00 3.093085346e+00 3.093085346e+00 -3.698760738e+00 -3.698760738e+00 5.323800481e+00 5.323800481e+00 2.26 -2.993465988e+00 -2.993465988e+00 1.526725515e+00 1.526725515e+00 -4.057279477e+00 -4.057279477e+00 3.657471906e+00 3.657471906e+00 2.28 -3.743167635e+00 -3.743167635e+00 1.689380795e-01 1.689380795e-01 -4.339613663e+00 -4.339613663e+00 2.190211716e+00 2.190211716e+00 2.30 -4.368322671e+00 -4.368322671e+00 -1.002640362e+00 -1.002640362e+00 -4.557801285e+00 -4.557801285e+00 8.997046968e-01 8.997046968e-01 2.32 -4.885943072e+00 -4.885943072e+00 -2.009498349e+00 -2.009498349e+00 -4.723421957e+00 -4.723421957e+00 -2.354089968e-01 -2.354089968e-01 2.34 -5.312232089e+00 -5.312232089e+00 -2.872101376e+00 -2.872101376e+00 -4.847518314e+00 -4.847518314e+00 -1.234685912e+00 -1.234685912e+00 2.36 -5.662373095e+00 -5.662373095e+00 -3.610412686e+00 -3.610412686e+00 -4.940382411e+00 -4.940382411e+00 -2.115269421e+00 -2.115269421e+00 2.38 -5.950433577e+00 -5.950433577e+00 -4.245572944e+00 -4.245572944e+00 -5.011413519e+00 -5.011413519e+00 -2.892936070e+00 -2.892936070e+00 2.40 -6.189172894e+00 -6.189172894e+00 -4.797826864e+00 -4.797826864e+00 -5.068875052e+00 -5.068875052e+00 -3.583345036e+00 -3.583345036e+00 2.42 -6.389650849e+00 -6.389650849e+00 -5.285490714e+00 -5.285490714e+00 -5.119454078e+00 -5.119454078e+00 -4.201100107e+00 -4.201100107e+00 2.44 -6.560224252e+00 -6.560224252e+00 -5.724151493e+00 -5.724151493e+00 -5.167875427e+00 -5.167875427e+00 -4.758837664e+00 -4.758837664e+00 2.46 -6.707672093e+00 -6.707672093e+00 -6.125504757e+00 -6.125504757e+00 -5.217120521e+00 -5.217120521e+00 -5.267486486e+00 -5.267486486e+00 2.48 -6.837463768e+00 -6.837463768e+00 -6.498296609e+00 -6.498296609e+00 -5.268257899e+00 -5.268257899e+00 -5.736289011e+00 -5.736289011e+00 2.50 -6.953661640e+00 -6.953661640e+00 -6.849385140e+00 -6.849385140e+00 -5.320514067e+00 -5.320514067e+00 -6.172964027e+00 -6.172964027e+00 2.52 -7.058163520e+00 -7.058163520e+00 -7.182382929e+00 -7.182382929e+00 -5.371585202e+00 -5.371585202e+00 -6.581944293e+00 -6.581944293e+00 2.54 -7.148471457e+00 -7.148471457e+00 -7.493206884e+00 -7.493206884e+00 -5.418193393e+00 -5.418193393e+00 -6.959437182e+00 -6.959437182e+00 2.56 -7.221087001e+00 -7.221087001e+00 -7.775944938e+00 -7.775944938e+00 -5.456934476e+00 -5.456934476e+00 -7.299655064e+00 -7.299655064e+00 2.58 -7.272139486e+00 -7.272139486e+00 -8.024643492e+00 -8.024643492e+00 -5.484393894e+00 -5.484393894e+00 -7.596850695e+00 -7.596850695e+00 2.60 -7.297554952e+00 -7.297554952e+00 -8.233505279e+00 -8.233505279e+00 -5.497390316e+00 -5.497390316e+00 -7.845224774e+00 -7.845224774e+00 2.62 -7.294810608e+00 -7.294810608e+00 -8.398820262e+00 -8.398820262e+00 -5.493986279e+00 -5.493986279e+00 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