# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Morse # implementation = 2013--Hale-L-M--Pd-Ag-H-Morse--LAMMPS--ipr1 # composition = H3Pd # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 1.195086883e+03 nan nan 0.96 1.079583598e+03 nan nan 0.98 9.734066387e+02 nan nan 1.00 8.757726743e+02 nan nan 1.02 7.847353662e+02 nan nan 1.04 6.989095021e+02 1.116096074e+03 nan 1.06 6.202949746e+02 1.016406564e+03 1.149675694e+03 1.08 5.489264473e+02 9.245384418e+02 1.050984786e+03 1.10 4.829825150e+02 8.372013641e+02 9.591156974e+02 1.12 4.215272753e+02 7.564795847e+02 8.738658352e+02 1.14 3.640322105e+02 6.829596592e+02 7.937538085e+02 1.16 3.107597202e+02 6.124897554e+02 7.196061325e+02 1.18 2.600109106e+02 5.450533498e+02 6.498212029e+02 1.20 2.127499142e+02 4.831822902e+02 5.834301869e+02 1.22 1.701604777e+02 4.272760865e+02 5.223903766e+02 1.24 1.300517936e+02 3.742394603e+02 4.665129576e+02 1.26 9.176719479e+01 3.229142658e+02 4.131737191e+02 1.28 5.673873296e+01 2.752470461e+02 3.632118051e+02 1.30 2.750220298e+01 2.322191243e+02 3.173737110e+02 1.32 1.944623609e+01 1.923614974e+02 2.741470254e+02 1.34 1.718445827e+01 1.544257721e+02 2.322537670e+02 1.36 1.547516472e+01 1.177208547e+02 1.927608002e+02 1.38 1.388949275e+01 8.308060915e+01 1.565459938e+02 1.40 1.240384070e+01 5.135420214e+01 1.231249768e+02 1.42 1.099104082e+01 2.595700689e+01 9.047104274e+01 1.44 9.669661516e+00 1.932100397e+01 5.819647733e+01 1.46 8.461978085e+00 1.721543890e+01 2.916827863e+01 1.48 7.367699716e+00 1.564041386e+01 2.019315133e+01 1.50 6.361299592e+00 1.412014461e+01 1.783125799e+01 1.52 5.428283331e+00 1.266431635e+01 1.627898937e+01 1.54 4.556577072e+00 1.131665118e+01 1.481939890e+01 1.56 3.757869669e+00 1.009353149e+01 1.341556289e+01 1.58 3.042122861e+00 8.976398086e+00 1.209178453e+01 1.60 2.406656839e+00 7.936299166e+00 1.085667518e+01 1.62 1.828725866e+00 6.968729799e+00 9.710423232e+00 1.64 1.303266920e+00 6.069333024e+00 8.636976982e+00 1.66 8.248535723e-01 5.235052223e+00 7.632751370e+00 1.68 3.885124379e-01 4.463102940e+00 6.699125072e+00 1.70 -7.504042866e-03 3.744575669e+00 5.823535430e+00 1.72 -3.621921559e-01 3.070715553e+00 4.995807305e+00 1.74 -6.749541437e-01 2.449084754e+00 4.224836955e+00 1.76 -9.477324851e-01 1.886184319e+00 3.520209537e+00 1.78 -1.186578473e+00 1.383646977e+00 2.887221327e+00 1.80 -1.396306831e+00 9.315881428e-01 2.315829530e+00 1.82 -1.579703161e+00 5.179775804e-01 1.790821727e+00 1.84 -1.738905358e+00 1.421704106e-01 1.308927320e+00 1.86 -1.875192134e+00 -1.968056239e-01 8.676410826e-01 1.88 -1.990644960e+00 -5.011866512e-01 4.646845394e-01 1.90 -2.091687422e+00 -7.766702209e-01 9.807613872e-02 1.92 -2.177124703e+00 -1.023222537e+00 -2.361769847e-01 1.94 -2.247055742e+00 -1.243592458e+00 -5.479126606e-01 1.96 -2.301781478e+00 -1.439646350e+00 -8.328809467e-01 1.98 -2.341466406e+00 -1.615344980e+00 -1.085863689e+00 2.00 -2.368513674e+00 -1.771023423e+00 -1.304271090e+00 2.02 -2.385968930e+00 -1.906618946e+00 -1.489349427e+00 2.04 -2.394605126e+00 -2.023081197e+00 -1.648720805e+00 2.06 -2.394571454e+00 -2.120129884e+00 -1.788746056e+00 2.08 -2.386819464e+00 -2.199217333e+00 -1.910780383e+00 2.10 -2.372372616e+00 -2.263234307e+00 -2.015523056e+00 2.12 -2.352130571e+00 -2.313955773e+00 -2.104154657e+00 2.14 -2.326823437e+00 -2.353576346e+00 -2.178498672e+00 2.16 -2.296908192e+00 -2.383618966e+00 -2.240501864e+00 2.18 -2.261429330e+00 -2.404896735e+00 -2.292440510e+00 2.20 -2.220644406e+00 -2.417985666e+00 -2.334936626e+00 2.22 -2.175260405e+00 -2.423049575e+00 -2.367857243e+00 2.24 -2.125328641e+00 -2.420917498e+00 -2.391818121e+00 2.26 -2.071841897e+00 -2.412553602e+00 -2.407485400e+00 2.28 -2.015150299e+00 -2.398973308e+00 -2.414821355e+00 2.30 -1.955813593e+00 -2.381274663e+00 -2.413716346e+00 2.32 -1.895349399e+00 -2.360578797e+00 -2.404886222e+00 2.34 -1.835692507e+00 -2.335632632e+00 -2.389462111e+00 2.36 -1.776568253e+00 -2.306599064e+00 -2.368855046e+00 2.38 -1.718107307e+00 -2.273910189e+00 -2.344538838e+00 2.40 -1.660662612e+00 -2.237984619e+00 -2.317686585e+00 2.42 -1.603508663e+00 -2.199207890e+00 -2.287542201e+00 2.44 -1.546639478e+00 -2.157810220e+00 -2.254065414e+00 2.46 -1.490289341e+00 -2.113677017e+00 -2.217624540e+00 2.48 -1.434657289e+00 -2.067242283e+00 -2.178571650e+00 2.50 -1.379903644e+00 -2.018911916e+00 -2.137236562e+00 2.52 -1.326150970e+00 -1.969131156e+00 -2.093921382e+00 2.54 -1.273120475e+00 -1.917835827e+00 -2.048308078e+00 2.56 -1.220147652e+00 -1.864302812e+00 -1.999436691e+00 2.58 -1.167689131e+00 -1.809166466e+00 -1.948125015e+00 2.60 -1.116206400e+00 -1.753155472e+00 -1.895478374e+00 2.62 -1.066287578e+00 -1.696933602e+00 -1.842725480e+00 2.64 -1.018685233e+00 -1.641305905e+00 -1.791148292e+00 2.66 -9.740986786e-01 -1.583396459e+00 -1.742043050e+00 2.68 -9.328315786e-01 -1.522316589e+00 -1.696098208e+00 2.70 -8.930453455e-01 -1.459002887e+00 -1.649795481e+00 2.72 -8.530389457e-01 -1.395418597e+00 -1.602968466e+00 2.74 -8.118998116e-01 -1.333948231e+00 -1.555916418e+00 2.76 -7.706423771e-01 -1.276561537e+00 -1.508954246e+00 2.78 -7.303392895e-01 -1.224502198e+00 -1.462373390e+00 2.80 -6.921163406e-01 -1.177906354e+00 -1.416422075e+00 2.82 -6.563688091e-01 -1.133378259e+00 -1.371292263e+00 2.84 -6.232610388e-01 -1.089868681e+00 -1.327114014e+00 2.86 -5.933803777e-01 -1.047445375e+00 -1.283955116e+00 2.88 -5.658272949e-01 -1.006173528e+00 -1.241665317e+00 2.90 -5.397599173e-01 -9.661142281e-01 -1.200171804e+00 2.92 -5.153735652e-01 -9.273223680e-01 -1.159388223e+00 2.94 -4.927333715e-01 -8.898440476e-01 -1.115828852e+00 2.96 -4.717766553e-01 -8.537137858e-01 -1.068941202e+00 2.98 -4.522148337e-01 -8.189519390e-01 -1.020418910e+00 3.00 -4.335508865e-01 -7.855627511e-01 -9.721598788e-01 3.02 -4.157756039e-01 -7.535334362e-01 -9.259806482e-01 3.04 -3.989673354e-01 -7.228346245e-01 -8.833667533e-01 3.06 -3.832835793e-01 -6.934223915e-01 -8.452973208e-01 3.08 -3.690057637e-01 -6.652419658e-01 -8.121542708e-01 3.10 -3.557846958e-01 -6.380913919e-01 -7.831469025e-01 3.12 -3.427660178e-01 -6.105505577e-01 -7.553176814e-01 3.14 -3.302110017e-01 -5.825929649e-01 -7.283038266e-01 3.16 -3.181035363e-01 -5.547497351e-01 -7.020915293e-01 3.18 -3.064278852e-01 -5.276363328e-01 -6.766668914e-01 3.20 -2.951686819e-01 -5.018885612e-01 -6.520163830e-01 3.22 -2.843109458e-01 -4.781134312e-01 -6.281271834e-01 3.24 -2.738400831e-01 -4.568657947e-01 -6.049873897e-01 3.26 -2.637418933e-01 -4.386596845e-01 -5.825860808e-01 3.28 -2.540025846e-01 -4.236959169e-01 -5.609132372e-01 3.30 -2.446087710e-01 -4.091995605e-01 -5.399595246e-01 3.32 -2.355474973e-01 -3.951828899e-01 -5.197159609e-01 3.34 -2.268062316e-01 -3.816269322e-01 -5.001734940e-01 3.36 -2.183728924e-01 -3.685172370e-01 -4.813225306e-01 3.38 -2.102358410e-01 -3.558397236e-01 -4.631524574e-01 3.40 -2.023839049e-01 -3.435806936e-01 -4.456512038e-01 3.42 -1.948063729e-01 -3.317268450e-01 -4.288048916e-01 3.44 -1.874930023e-01 -3.202652671e-01 -4.125976102e-01 3.46 -1.804340272e-01 -3.091834440e-01 -3.970113478e-01 3.48 -1.736201437e-01 -2.984692502e-01 -3.820260921e-01 3.50 -1.670425213e-01 -2.881109339e-01 -3.676200999e-01 3.52 -1.606927795e-01 -2.780971164e-01 -3.537703206e-01 3.54 -1.545629851e-01 -2.684167625e-01 -3.404529454e-01 3.56 -1.486456363e-01 -2.590591794e-01 -3.276440492e-01 3.58 -1.429336332e-01 -2.500139825e-01 -3.152388713e-01 3.60 -1.374202650e-01 -2.412710921e-01 -3.026718796e-01 3.62 -1.320991795e-01 -2.328206995e-01 -2.899499630e-01 3.64 -1.269643492e-01 -2.246532648e-01 -2.772442846e-01 3.66 -1.220100394e-01 -2.167594824e-01 -2.647508283e-01 3.68 -1.172307863e-01 -2.091302860e-01 -2.526725345e-01 3.70 -1.126213422e-01 -2.017568184e-01 -2.412048650e-01 3.72 -1.081766527e-01 -1.946304362e-01 -2.305274835e-01 3.74 -1.038918231e-01 -1.877426972e-01 -2.208044722e-01 3.76 -9.976208310e-02 -1.810853577e-01 -2.121954922e-01 3.78 -9.578275110e-02 -1.746503837e-01 -2.048799955e-01 3.80 -9.194921600e-02 -1.684299413e-01 -1.980820209e-01 3.82 -8.825691200e-02 -1.624164191e-01 -1.914256387e-01 3.84 -8.470130721e-02 -1.566024367e-01 -1.849769745e-01 3.86 -8.127787077e-02 -1.509808512e-01 -1.787291244e-01 3.88 -7.798209968e-02 -1.455447858e-01 -1.726754758e-01 3.90 -7.480948427e-02 -1.402876423e-01 -1.668097143e-01 3.92 -7.175555206e-02 -1.352031097e-01 -1.611258192e-01 3.94 -6.881584678e-02 -1.302851960e-01 -1.556180498e-01 3.96 -6.598595480e-02 -1.255282324e-01 -1.502809449e-01 3.98 -6.326155331e-02 -1.209268814e-01 -1.451093176e-01 4.00 -6.063839198e-02 -1.164761468e-01 -1.400982257e-01 4.02 -5.811236504e-02 -1.121713680e-01 -1.352429779e-01 4.04 -5.567952930e-02 -1.079949381e-01 -1.305391090e-01 4.06 -5.333610065e-02 -1.039018615e-01 -1.259823636e-01 4.08 -5.107854103e-02 -9.989660328e-02 -1.215686736e-01 4.10 -4.890356060e-02 -9.598935635e-02 -1.172941527e-01 4.12 -4.680853337e-02 -9.219099753e-02 -1.131550630e-01 4.14 -4.452820123e-02 -8.851220470e-02 -1.091478012e-01 4.16 -4.164729923e-02 -8.496265185e-02 -1.052688716e-01 4.18 -3.822938361e-02 -8.155034391e-02 -1.015148843e-01 4.20 -3.439854022e-02 -7.828110489e-02 -9.788251451e-02 4.22 -3.035401329e-02 -7.515823019e-02 -9.436850233e-02 4.24 -2.629555289e-02 -7.218233103e-02 -9.096962342e-02 4.26 -2.240999162e-02 -6.935134316e-02 -8.768268930e-02 4.28 -1.885929798e-02 -6.666066196e-02 -8.450453454e-02 4.30 -1.577291023e-02 -6.409625494e-02 -8.143199163e-02 4.32 -1.324125199e-02 -6.162799986e-02 -7.846191311e-02 4.34 -1.131507552e-02 -5.925033864e-02 -7.559114406e-02 4.36 -1.000680018e-02 -5.695966298e-02 -7.281653825e-02 4.38 -9.212483936e-03 -5.473643647e-02 -7.013497012e-02 4.40 -8.565982680e-03 -5.237599106e-02 -6.754331195e-02 4.42 -8.022603808e-03 -4.985372728e-02 -6.503847241e-02 4.44 -7.561907856e-03 -4.722535228e-02 -6.261740645e-02 4.46 -7.131091802e-03 -4.455286696e-02 -6.027710556e-02 4.48 -6.723225981e-03 -4.189974511e-02 -5.801464427e-02 4.50 -6.337916862e-03 -3.932654460e-02 -5.582719573e-02 4.52 -5.976506885e-03 -3.688731916e-02 -5.371201757e-02 4.54 -5.726636718e-03 -3.462695748e-02 -5.166649017e-02 4.56 -5.628253187e-03 -3.257924566e-02 -4.968816329e-02 4.58 -5.663804726e-03 -3.076583054e-02 -4.777472067e-02 4.60 -5.811155254e-03 -2.919556424e-02 -4.592399757e-02 4.62 -6.043779385e-03 -2.786406227e-02 -4.413403598e-02 4.64 -6.331186416e-03 -2.674258836e-02 -4.240303453e-02 4.66 -6.640946869e-03 -2.568439787e-02 -4.071747839e-02 4.68 -6.944523722e-03 -2.460897411e-02 -3.900912196e-02 4.70 -7.209331707e-03 -2.351734512e-02 -3.727948863e-02 4.72 -7.400082108e-03 -2.242023534e-02 -3.554462741e-02 4.74 -7.494644771e-03 -2.132926984e-02 -3.382170047e-02 4.76 -7.482049864e-03 -2.025614173e-02 -3.212810140e-02 4.78 -7.358173896e-03 -1.921206094e-02 -3.048068524e-02 4.80 -7.151008894e-03 -1.820733531e-02 -2.889501898e-02 4.82 -6.945102999e-03 -1.725095588e-02 -2.738464307e-02 4.84 -6.745261189e-03 -1.635034748e-02 -2.596062857e-02 4.86 -6.551293081e-03 -1.551147632e-02 -2.463123141e-02 4.88 -6.363015225e-03 -1.473773921e-02 -2.340180976e-02 4.90 -6.180250779e-03 -1.403040225e-02 -2.227468358e-02 4.92 -6.002829210e-03 -1.338878468e-02 -2.124905953e-02 4.94 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-1.217295447e-03 5.30 -2.304106019e-04 -4.092655809e-04 -6.126201687e-04 5.32 -8.175611158e-05 -1.427159679e-04 -2.139234395e-04 5.34 -8.886226536e-06 -1.453415347e-05 -2.180080858e-05 5.36 -2.193496727e-08 -3.231398676e-08 -4.847099069e-08 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 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