# 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 = HPd3 # 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 5.616945488e+03 nan nan 0.96 5.175879577e+03 nan nan 0.98 4.769537219e+03 nan nan 1.00 4.395860669e+03 nan nan 1.02 4.050320883e+03 nan nan 1.04 3.727905608e+03 5.319634524e+03 nan 1.06 3.429693357e+03 4.935861634e+03 5.499334944e+03 1.08 3.154907560e+03 4.581433503e+03 5.114001683e+03 1.10 2.901190611e+03 4.249658697e+03 4.754809569e+03 1.12 2.664612475e+03 3.941887402e+03 4.421140378e+03 1.14 2.443244339e+03 3.657349381e+03 4.109539842e+03 1.16 2.237913249e+03 3.388951214e+03 3.819914076e+03 1.18 2.044569168e+03 3.135891512e+03 3.549346409e+03 1.20 1.863600730e+03 2.901364263e+03 3.295243444e+03 1.22 1.694907332e+03 2.684926312e+03 3.059348923e+03 1.24 1.534957072e+03 2.481568821e+03 2.840341608e+03 1.26 1.383206037e+03 2.288335913e+03 2.633574900e+03 1.28 1.241272739e+03 2.107328475e+03 2.439167915e+03 1.30 1.108503342e+03 1.939522289e+03 2.257592997e+03 1.32 9.816568975e+02 1.781294875e+03 2.085610780e+03 1.34 8.614226634e+02 1.630682190e+03 1.921476870e+03 1.36 7.489359863e+02 1.486409904e+03 1.766240745e+03 1.38 6.429276928e+02 1.349358352e+03 1.621222515e+03 1.40 5.416206733e+02 1.220755297e+03 1.484612270e+03 1.42 4.441437343e+02 1.099765167e+03 1.353412476e+03 1.44 3.516324654e+02 9.850358118e+02 1.226953244e+03 1.46 2.650549347e+02 8.765832167e+02 1.107095756e+03 1.48 1.833668463e+02 7.730123332e+02 9.955732668e+02 1.50 1.052688264e+02 6.726804172e+02 8.907240289e+02 1.52 4.497972262e+01 5.762032500e+02 7.904407455e+02 1.54 3.019749591e+01 4.853884947e+02 6.946604165e+02 1.56 2.610405171e+01 4.007071164e+02 6.025518843e+02 1.58 2.348045333e+01 3.205476549e+02 5.141358598e+02 1.60 2.111928854e+01 2.433598299e+02 4.299340467e+02 1.62 1.894428152e+01 1.692170174e+02 3.499329672e+02 1.64 1.694618684e+01 9.817244021e+01 2.732172305e+02 1.66 1.510726645e+01 4.524223023e+01 1.997194456e+02 1.68 1.340899985e+01 3.094595000e+01 1.296102523e+02 1.70 1.184265812e+01 2.667902077e+01 6.351741059e+01 1.72 1.040631687e+01 2.413053261e+01 3.560165905e+01 1.74 9.085087622e+00 2.187319423e+01 2.854487619e+01 1.76 7.878185615e+00 1.979126615e+01 2.561009371e+01 1.78 6.770436567e+00 1.788674917e+01 2.333297510e+01 1.80 5.751021017e+00 1.613200432e+01 2.122602023e+01 1.82 4.815768874e+00 1.450364009e+01 1.925815042e+01 1.84 3.959223320e+00 1.299260920e+01 1.743000870e+01 1.86 3.177560856e+00 1.159521832e+01 1.573357640e+01 1.88 2.464613618e+00 1.030556178e+01 1.415992859e+01 1.90 1.804633534e+00 9.106586036e+00 1.269973318e+01 1.92 1.199961308e+00 7.997327634e+00 1.134269082e+01 1.94 6.501480261e-01 6.969988668e+00 1.006767301e+01 1.96 1.508040524e-01 6.019081469e+00 8.877524313e+00 1.98 -2.919504742e-01 5.134167052e+00 7.779569480e+00 2.00 -6.851536892e-01 4.311712925e+00 6.777927695e+00 2.02 -1.037256221e+00 3.550488565e+00 5.861387552e+00 2.04 -1.350942574e+00 2.846977198e+00 5.017912783e+00 2.06 -1.628157106e+00 2.201036831e+00 4.237350059e+00 2.08 -1.871767862e+00 1.607592490e+00 3.514446987e+00 2.10 -2.084805151e+00 1.067679858e+00 2.846062207e+00 2.12 -2.270210154e+00 5.741067742e-01 2.229382421e+00 2.14 -2.430716353e+00 1.218614535e-01 1.661469620e+00 2.16 -2.568759593e+00 -2.895771377e-01 1.139321747e+00 2.18 -2.686193458e+00 -6.633866561e-01 6.583758403e-01 2.20 -2.784643962e+00 -1.001237910e+00 2.166370318e-01 2.22 -2.866242519e+00 -1.304868283e+00 -1.863834549e-01 2.24 -2.933030557e+00 -1.576111518e+00 -5.529332267e-01 2.26 -2.986266281e+00 -1.816940042e+00 -8.850658470e-01 2.28 -3.028767641e+00 -2.029600907e+00 -1.186755225e+00 2.30 -3.057790636e+00 -2.217009898e+00 -1.460206661e+00 2.32 -3.073728369e+00 -2.383047256e+00 -1.705618052e+00 2.34 -3.078178487e+00 -2.526842269e+00 -1.923454956e+00 2.36 -3.073011479e+00 -2.650700979e+00 -2.115250330e+00 2.38 -3.060432145e+00 -2.756508954e+00 -2.285000135e+00 2.40 -3.042201308e+00 -2.845984913e+00 -2.437896229e+00 2.42 -3.014652272e+00 -2.920644973e+00 -2.569962337e+00 2.44 -2.979359842e+00 -2.981677568e+00 -2.684607192e+00 2.46 -2.937015240e+00 -3.029763752e+00 -2.783102958e+00 2.48 -2.888314772e+00 -3.065990305e+00 -2.866626204e+00 2.50 -2.833952916e+00 -3.091299061e+00 -2.936258729e+00 2.52 -2.774616927e+00 -3.106582812e+00 -2.992987033e+00 2.54 -2.710887046e+00 -3.112673517e+00 -3.037577593e+00 2.56 -2.643244346e+00 -3.110229831e+00 -3.070556443e+00 2.58 -2.572503900e+00 -3.099720031e+00 -3.092745440e+00 2.60 -2.499450230e+00 -3.081541142e+00 -3.105040311e+00 2.62 -2.425103473e+00 -3.056137499e+00 -3.108522574e+00 2.64 -2.350872194e+00 -3.024509730e+00 -3.104717630e+00 2.66 -2.278425566e+00 -2.987659214e+00 -3.096034628e+00 2.68 -2.208853717e+00 -2.946514769e+00 -3.084831578e+00 2.70 -2.138708378e+00 -2.898739533e+00 -3.065279187e+00 2.72 -2.068784992e+00 -2.845821267e+00 -3.038802944e+00 2.74 -1.999265283e+00 -2.789397609e+00 -3.006116169e+00 2.76 -1.930369193e+00 -2.731941865e+00 -2.967959273e+00 2.78 -1.862506894e+00 -2.676915361e+00 -2.925064978e+00 2.80 -1.796643914e+00 -2.626210255e+00 -2.878134895e+00 2.82 -1.733732317e+00 -2.571135935e+00 -2.827817783e+00 2.84 -1.675426836e+00 -2.513609709e+00 -2.774690261e+00 2.86 -1.624827611e+00 -2.454005511e+00 -2.719239389e+00 2.88 -1.572878360e+00 -2.392695239e+00 -2.661689641e+00 2.90 -1.521335746e+00 -2.330051520e+00 -2.602285783e+00 2.92 -1.470790855e+00 -2.266444917e+00 -2.541292117e+00 2.94 -1.421364107e+00 -2.202238734e+00 -2.477777102e+00 2.96 -1.373242836e+00 -2.137781355e+00 -2.411571355e+00 2.98 -1.326397744e+00 -2.073396511e+00 -2.343364508e+00 3.00 -1.280227782e+00 -2.009372377e+00 -2.274226883e+00 3.02 -1.234864633e+00 -1.945950993e+00 -2.205642665e+00 3.04 -1.190483847e+00 -1.883319958e+00 -2.139523842e+00 3.06 -1.147219224e+00 -1.821608730e+00 -2.078189485e+00 3.08 -1.105156241e+00 -1.760891995e+00 -2.024279537e+00 3.10 -1.064283637e+00 -1.701160395e+00 -1.975268969e+00 3.12 -1.024389125e+00 -1.642022907e+00 -1.924421183e+00 3.14 -9.854740112e-01 -1.583514141e+00 -1.873404688e+00 3.16 -9.475668927e-01 -1.525896085e+00 -1.822309004e+00 3.18 -9.106922351e-01 -1.469571882e+00 -1.771220116e+00 3.20 -8.748702620e-01 -1.415122929e+00 -1.720221841e+00 3.22 -8.401167970e-01 -1.363343729e+00 -1.669397119e+00 3.24 -8.064430795e-01 -1.315264904e+00 -1.618829111e+00 3.26 -7.738555679e-01 -1.272149795e+00 -1.568602041e+00 3.28 -7.423557512e-01 -1.234508797e+00 -1.518801671e+00 3.30 -7.119399949e-01 -1.196124903e+00 -1.469515340e+00 3.32 -6.825994413e-01 -1.158374948e+00 -1.420831495e+00 3.34 -6.543199910e-01 -1.121274997e+00 -1.372838703e+00 3.36 -6.270823829e-01 -1.084852351e+00 -1.325624146e+00 3.38 -6.008623912e-01 -1.049131879e+00 -1.279271648e+00 3.40 -5.756311499e-01 -1.014135986e+00 -1.233859372e+00 3.42 -5.513556109e-01 -9.798845577e-01 -1.189457321e+00 3.44 -5.279991330e-01 -9.463949007e-01 -1.146124884e+00 3.46 -5.055221920e-01 -9.136816752e-01 -1.103908636e+00 3.48 -4.838831949e-01 -8.817568381e-01 -1.062840713e+00 3.50 -4.630393739e-01 -8.506295949e-01 -1.022937985e+00 3.52 -4.429477284e-01 -8.203063727e-01 -9.842023111e-01 3.54 -4.235659829e-01 -7.907908195e-01 -9.466220979e-01 3.56 -4.048535191e-01 -7.620838355e-01 -9.101752963e-01 3.58 -3.867722479e-01 -7.341836420e-01 -8.748080785e-01 3.60 -3.692873800e-01 -7.070858904e-01 -8.403193938e-01 3.62 -3.523680638e-01 -6.807838146e-01 -8.066962150e-01 3.64 -3.359878590e-01 -6.552684237e-01 -7.739934944e-01 3.66 -3.201250239e-01 -6.305287365e-01 -7.422993208e-01 3.68 -3.047625978e-01 -6.065520505e-01 -7.117390731e-01 3.70 -2.898882667e-01 -5.833242396e-01 -6.824808885e-01 3.72 -2.754940324e-01 -5.608300745e-01 -6.547433053e-01 3.74 -2.615756859e-01 -5.390535527e-01 -6.288063075e-01 3.76 -2.481321028e-01 -5.179782308e-01 -6.050274990e-01 3.78 -2.351643827e-01 -4.975875456e-01 -5.838650877e-01 3.80 -2.226749241e-01 -4.778651127e-01 -5.633333761e-01 3.82 -2.106664427e-01 -4.587949917e-01 -5.431960996e-01 3.84 -1.991409646e-01 -4.403619069e-01 -5.236977637e-01 3.86 -1.880989382e-01 -4.225514157e-01 -5.048355865e-01 3.88 -1.775384695e-01 -4.053500142e-01 -4.866057455e-01 3.90 -1.674546887e-01 -3.887451757e-01 -4.690032821e-01 3.92 -1.578394405e-01 -3.727253219e-01 -4.520220050e-01 3.94 -1.486811522e-01 -3.572797232e-01 -4.356543946e-01 3.96 -1.399650097e-01 -3.423983367e-01 -4.198915136e-01 3.98 -1.316734115e-01 -3.280715781e-01 -4.047229253e-01 4.00 -1.237865637e-01 -3.142900447e-01 -3.901366255e-01 4.02 -1.162833333e-01 -3.010441963e-01 -3.761190015e-01 4.04 -1.091420437e-01 -2.883107657e-01 -3.626548149e-01 4.06 -1.023413643e-01 -2.760379808e-01 -3.497272098e-01 4.08 -9.586094676e-02 -2.642221241e-01 -3.373177446e-01 4.10 -8.968193999e-02 -2.528635573e-01 -3.254064761e-01 4.12 -8.378719135e-02 -2.419615079e-01 -3.139720760e-01 4.14 -7.816114748e-02 -2.315130819e-01 -3.029919636e-01 4.16 -7.278929637e-02 -2.215124871e-01 -2.924424914e-01 4.18 -6.759643577e-02 -2.119504636e-01 -2.822991763e-01 4.20 -6.253199483e-02 -2.028140168e-01 -2.725369202e-01 4.22 -5.761098281e-02 -1.940863988e-01 -2.631302876e-01 4.24 -5.285636522e-02 -1.857473565e-01 -2.540538106e-01 4.26 -4.830487817e-02 -1.777736286e-01 -2.452822513e-01 4.28 -4.401841181e-02 -1.701395829e-01 -2.367909458e-01 4.30 -4.010382380e-02 -1.628108596e-01 -2.285560820e-01 4.32 -3.674510911e-02 -1.557381262e-01 -2.205549916e-01 4.34 -3.425205478e-02 -1.488982032e-01 -2.127664426e-01 4.36 -3.313202001e-02 -1.422716747e-01 -2.051708466e-01 4.38 -3.255063630e-02 -1.358404403e-01 -1.977505226e-01 4.40 -3.143219793e-02 -1.295843572e-01 -1.904898069e-01 4.42 -3.038833683e-02 -1.235011589e-01 -1.833752477e-01 4.44 -2.939937057e-02 -1.175926776e-01 -1.763956143e-01 4.46 -2.841455314e-02 -1.118598063e-01 -1.695419891e-01 4.48 -2.742895649e-02 -1.063025338e-01 -1.628076785e-01 4.50 -2.644187593e-02 -1.009213615e-01 -1.561881868e-01 4.52 -2.545469034e-02 -9.572042976e-02 -1.496810415e-01 4.54 -2.455501328e-02 -9.071321378e-02 -1.432856366e-01 4.56 -2.378760833e-02 -8.593121227e-02 -1.370030118e-01 4.58 -2.313930260e-02 -8.143680609e-02 -1.308355593e-01 4.60 -2.259130926e-02 -7.734134779e-02 -1.247867886e-01 4.62 -2.212142455e-02 -7.382998839e-02 -1.188609536e-01 4.64 -2.169801092e-02 -7.081338685e-02 -1.130627446e-01 4.66 -2.128704296e-02 -6.744331762e-02 -1.073851284e-01 4.68 -2.085713777e-02 -6.408263916e-02 -1.017659695e-01 4.70 -2.038125802e-02 -6.073818893e-02 -9.621226003e-02 4.72 -1.983833782e-02 -5.742491746e-02 -9.074464276e-02 4.74 -1.921354553e-02 -5.415781411e-02 -8.538386407e-02 4.76 -1.849735728e-02 -5.095122817e-02 -8.014977006e-02 4.78 -1.768386918e-02 -4.781824386e-02 -7.506041210e-02 4.80 -1.679807540e-02 -4.477027293e-02 -7.013127362e-02 4.82 -1.592261721e-02 -4.181680088e-02 -6.537484394e-02 4.84 -1.506229095e-02 -3.896494794e-02 -6.080014958e-02 4.86 -1.421673353e-02 -3.621945867e-02 -5.641268139e-02 4.88 -1.338558157e-02 -3.358292128e-02 -5.221447649e-02 4.90 -1.256853172e-02 -3.105601507e-02 -4.820421943e-02 4.92 -1.176539593e-02 -2.863684399e-02 -4.437780458e-02 4.94 -1.097614642e-02 -2.632188794e-02 -4.072859966e-02 4.96 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5.32 2.141316568e-04 6.461480402e-04 9.692164060e-04 5.34 1.513919979e-04 4.128734939e-04 6.193100362e-04 5.36 9.444173685e-07 2.544625596e-06 3.816938408e-06 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 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 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