# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Ni # implementation = 2018--Jeong-G-U--Pd-Ni--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r Ni Pd Pd Pd Ni Ni 0.02 3.749891048e+03 7.208659229e+03 1.192811351e+03 0.04 3.518903629e+03 6.755898971e+03 1.123164102e+03 0.06 3.301725343e+03 6.330843010e+03 1.057435218e+03 0.08 3.097549850e+03 5.931830628e+03 9.954101019e+02 0.10 2.905616942e+03 5.557298933e+03 9.368856441e+02 0.12 2.725209946e+03 5.205777187e+03 8.816696208e+02 0.14 2.555653284e+03 4.875881459e+03 8.295801227e+02 0.16 2.396310155e+03 4.566309580e+03 7.804450126e+02 0.18 2.246580353e+03 4.275836390e+03 7.341014112e+02 0.20 2.105898208e+03 4.003309258e+03 6.903952093e+02 0.22 1.973730630e+03 3.747643854e+03 6.491806055e+02 0.24 1.849575275e+03 3.507820169e+03 6.103196675e+02 0.26 1.732958800e+03 3.282878761e+03 5.736819165e+02 0.28 1.623435228e+03 3.071917217e+03 5.391439328e+02 0.30 1.520584389e+03 2.874086819e+03 5.065889821e+02 0.32 1.424010462e+03 2.688589402e+03 4.759066609e+02 0.34 1.333340591e+03 2.514674393e+03 4.469925607e+02 0.36 1.248223574e+03 2.351636018e+03 4.197479499e+02 0.38 1.168328638e+03 2.198810678e+03 3.940794710e+02 0.40 1.093344269e+03 2.055574465e+03 3.698988555e+02 0.42 1.022977115e+03 1.921340836e+03 3.471226517e+02 0.44 9.569509490e+02 1.795558404e+03 3.256719686e+02 0.46 8.950056879e+02 1.677708876e+03 3.054722316e+02 0.48 8.368964710e+02 1.567305096e+03 2.864529518e+02 0.50 7.823927853e+02 1.463889208e+03 2.685475076e+02 0.52 7.312776429e+02 1.367030925e+03 2.516929370e+02 0.54 6.833468039e+02 1.276325897e+03 2.358297413e+02 0.56 6.384080429e+02 1.191394177e+03 2.209016993e+02 0.58 5.962804574e+02 1.111878773e+03 2.068556905e+02 0.60 5.567938147e+02 1.037444287e+03 1.936415286e+02 0.62 5.197879360e+02 9.677756331e+02 1.812118031e+02 0.64 4.851121155e+02 9.025768263e+02 1.695217293e+02 0.66 4.526245719e+02 8.415698500e+02 1.585290067e+02 0.68 4.221919314e+02 7.844935828e+02 1.481936841e+02 0.70 3.936887401e+02 7.311027918e+02 1.384780329e+02 0.72 3.669970039e+02 6.811671834e+02 1.293464261e+02 0.74 3.420057546e+02 6.344705107e+02 1.207652241e+02 0.76 3.186106407e+02 5.908097330e+02 1.127026669e+02 0.78 2.967135421e+02 5.499942246e+02 1.051287716e+02 0.80 2.762222057e+02 5.118450305e+02 9.801523555e+01 0.82 2.570499029e+02 4.761941658e+02 9.133534436e+01 0.84 2.391151059e+02 4.428839563e+02 8.506388542e+01 0.86 2.223411833e+02 4.117664184e+02 7.917706550e+01 0.88 2.066561124e+02 3.827026754e+02 7.365243296e+01 0.90 1.919922090e+02 3.555624084e+02 6.846880414e+01 0.92 1.782858712e+02 3.302233397e+02 6.360619366e+01 0.94 1.654773398e+02 3.065707471e+02 5.904574843e+01 0.96 1.535104713e+02 2.844970065e+02 5.476968530e+01 0.98 1.423325241e+02 2.639011622e+02 5.076123196e+01 1.00 1.318939576e+02 2.446885226e+02 4.700457111e+01 1.02 1.221482426e+02 2.267702799e+02 4.348478755e+01 1.04 1.130516824e+02 2.100631524e+02 4.018781824e+01 1.06 1.045632449e+02 1.944890488e+02 3.710040495e+01 1.08 9.664440418e+01 1.799747511e+02 3.421004953e+01 1.10 8.925899086e+01 1.664516185e+02 3.150497161e+01 1.12 8.237305198e+01 1.538553070e+02 2.897406860e+01 1.14 7.595471851e+01 1.421255075e+02 2.660687777e+01 1.16 6.997408071e+01 1.312056982e+02 2.439354057e+01 1.18 6.440307084e+01 1.210429130e+02 2.232476870e+01 1.20 5.921535276e+01 1.115875235e+02 2.039181218e+01 1.22 5.438621788e+01 1.027930332e+02 1.858642909e+01 1.24 4.989248734e+01 9.461588600e+01 1.690085697e+01 1.26 4.571241993e+01 8.701528421e+01 1.532778583e+01 1.28 4.182562534e+01 7.995301907e+01 1.386033258e+01 1.30 3.821298265e+01 7.339331072e+01 1.249201690e+01 1.32 3.485656354e+01 6.730265819e+01 1.121673844e+01 1.34 3.173956011e+01 6.164969832e+01 1.002875525e+01 1.36 2.884621691e+01 5.640507333e+01 8.922663442e+00 1.38 2.616176704e+01 5.154130644e+01 7.893377924e+00 1.40 2.367237205e+01 4.703268497e+01 6.936114238e+00 1.42 2.136506540e+01 4.285515067e+01 6.046371389e+00 1.44 1.922769927e+01 3.898619665e+01 5.219915627e+00 1.46 1.724889458e+01 3.540477063e+01 4.452765132e+00 1.48 1.541799396e+01 3.209118411e+01 3.741175555e+00 1.50 1.372501756e+01 2.902702710e+01 3.081626353e+00 1.52 1.216062149e+01 2.619508805e+01 2.470807903e+00 1.54 1.071605877e+01 2.357927868e+01 1.905609319e+00 1.56 9.383142573e+00 2.116456350e+01 1.383106965e+00 1.58 8.154211768e+00 1.893689355e+01 9.005536058e-01 1.60 7.022098454e+00 1.688314429e+01 4.553681649e-01 1.62 5.980097499e+00 1.499105735e+01 4.512606513e-02 1.64 5.021937908e+00 1.324918575e+01 -3.324498903e-01 1.66 4.141755921e+00 1.164684262e+01 -6.794981195e-01 1.68 3.334069742e+00 1.017405306e+01 -9.980263756e-01 1.70 2.593755805e+00 8.821508930e+00 -1.289919399e+00 1.72 1.916026474e+00 7.580526509e+00 -1.556946131e+00 1.74 1.296409109e+00 6.443006742e+00 -1.800766519e+00 1.76 7.307263909e-01 5.401397963e+00 -2.022937925e+00 1.78 2.150778610e-01 4.448660942e+00 -2.224921173e+00 1.80 -2.541774301e-01 3.578236097e+00 -2.408086242e+00 1.82 -6.804372091e-01 2.784012752e+00 -2.573717646e+00 1.84 -1.066871277e+00 2.060300312e+00 -2.723019498e+00 1.86 -1.416435871e+00 1.401801225e+00 -2.857120297e+00 1.88 -1.731887155e+00 8.035856388e-01 -2.977077443e+00 1.90 -2.015793883e+00 2.610676301e-01 -3.083881509e+00 1.92 -2.270549287e+00 -2.300170858e-01 -3.178460268e+00 1.94 -2.498382238e+00 -6.736320572e-01 -3.261682508e+00 1.96 -2.701367725e+00 -1.073459701e+00 -3.334361635e+00 1.98 -2.881436689e+00 -1.432919695e+00 -3.397259067e+00 2.00 -3.040385249e+00 -1.755186226e+00 -3.451087443e+00 2.02 -3.179883363e+00 -2.043204186e+00 -3.496513644e+00 2.04 -3.301482961e+00 -2.299704360e+00 -3.534161630e+00 2.06 -3.406625571e+00 -2.527217700e+00 -3.564615109e+00 2.08 -3.496649480e+00 -2.728088720e+00 -3.588420037e+00 2.10 -3.572796466e+00 -2.904488079e+00 -3.606086955e+00 2.12 -3.636218111e+00 -3.058424418e+00 -3.618093175e+00 2.14 -3.687981736e+00 -3.191755474e+00 -3.624884828e+00 2.16 -3.729075987e+00 -3.306198544e+00 -3.626878764e+00 2.18 -3.760416079e+00 -3.403340315e+00 -3.624464339e+00 2.20 -3.782848737e+00 -3.484646127e+00 -3.618005082e+00 2.22 -3.797156845e+00 -3.551468674e+00 -3.607840247e+00 2.24 -3.804063825e+00 -3.605056199e+00 -3.594286282e+00 2.26 -3.804237759e+00 -3.646560198e+00 -3.577638200e+00 2.28 -3.798295280e+00 -3.677042653e+00 -3.558170870e+00 2.30 -3.786805231e+00 -3.697482835e+00 -3.536140236e+00 2.32 -3.770292116e+00 -3.708783675e+00 -3.511784471e+00 2.34 -3.749239347e+00 -3.711777729e+00 -3.485325064e+00 2.36 -3.724092301e+00 -3.707232748e+00 -3.456967854e+00 2.38 -3.695261197e+00 -3.695856871e+00 -3.426904008e+00 2.40 -3.663123784e+00 -3.678303445e+00 -3.395310947e+00 2.42 -3.628027875e+00 -3.655175482e+00 -3.362353226e+00 2.44 -3.590293707e+00 -3.627029778e+00 -3.328183368e+00 2.46 -3.550216139e+00 -3.594380682e+00 -3.292942652e+00 2.48 -3.508066703e+00 -3.557703547e+00 -3.256761856e+00 2.50 -3.464095494e+00 -3.517437866e+00 -3.219761962e+00 2.52 -3.418532923e+00 -3.473990115e+00 -3.182054818e+00 2.54 -3.371591321e+00 -3.427736314e+00 -3.143743764e+00 2.56 -3.323466405e+00 -3.379024326e+00 -3.104924213e+00 2.58 -3.274338620e+00 -3.328175919e+00 -3.065684206e+00 2.60 -3.224374346e+00 -3.275488612e+00 -3.026104920e+00 2.62 -3.173726996e+00 -3.221237325e+00 -2.986261153e+00 2.64 -3.122537997e+00 -3.165675859e+00 -2.946221772e+00 2.66 -3.070937672e+00 -3.109038228e+00 -2.906050129e+00 2.68 -3.019046029e+00 -3.051539873e+00 -2.865804451e+00 2.70 -2.966973472e+00 -2.993378765e+00 -2.825538205e+00 2.72 -2.914821428e+00 -2.934736435e+00 -2.785300432e+00 2.74 -2.862682928e+00 -2.875778929e+00 -2.745136062e+00 2.76 -2.810643116e+00 -2.816657718e+00 -2.705086204e+00 2.78 -2.758779728e+00 -2.757510567e+00 -2.665188419e+00 2.80 -2.707163532e+00 -2.698462367e+00 -2.625476966e+00 2.82 -2.655858735e+00 -2.639625950e+00 -2.585983041e+00 2.84 -2.604923372e+00 -2.581102876e+00 -2.546734992e+00 2.86 -2.554409680e+00 -2.522984195e+00 -2.507758518e+00 2.88 -2.504364450e+00 -2.465351195e+00 -2.469076863e+00 2.90 -2.454829380e+00 -2.408276118e+00 -2.430710985e+00 2.92 -2.405841408e+00 -2.351822855e+00 -2.392679721e+00 2.94 -2.357433044e+00 -2.296047602e+00 -2.354999939e+00 2.96 -2.309632686e+00 -2.240999494e+00 -2.317686679e+00 2.98 -2.262464932e+00 -2.186721197e+00 -2.280753286e+00 3.00 -2.215950877e+00 -2.133249462e+00 -2.244211531e+00 3.02 -2.170108397e+00 -2.080615650e+00 -2.208071728e+00 3.04 -2.124952423e+00 -2.028846209e+00 -2.172342842e+00 3.06 -2.080495197e+00 -1.977963119e+00 -2.137032585e+00 3.08 -2.036746512e+00 -1.927984302e+00 -2.102147515e+00 3.10 -1.993713933e+00 -1.878924001e+00 -2.067693122e+00 3.12 -1.951403013e+00 -1.830793116e+00 -2.033673909e+00 3.14 -1.909817476e+00 -1.783599525e+00 -2.000093469e+00 3.16 -1.868959397e+00 -1.737348372e+00 -1.966954556e+00 3.18 -1.828829365e+00 -1.692042324e+00 -1.934259153e+00 3.20 -1.789426624e+00 -1.647681821e+00 -1.902008537e+00 3.22 -1.750749216e+00 -1.604265293e+00 -1.870203329e+00 3.24 -1.712794094e+00 -1.561789361e+00 -1.838843557e+00 3.26 -1.675557243e+00 -1.520249027e+00 -1.807928704e+00 3.28 -1.639033776e+00 -1.479637844e+00 -1.777457753e+00 3.30 -1.603218030e+00 -1.439948071e+00 -1.747429233e+00 3.32 -1.568103649e+00 -1.401170818e+00 -1.717841261e+00 3.34 -1.533683667e+00 -1.363296182e+00 -1.688691578e+00 3.36 -1.499950575e+00 -1.326313362e+00 -1.659977584e+00 3.38 -1.466896389e+00 -1.290210775e+00 -1.631696375e+00 3.40 -1.434512709e+00 -1.254976158e+00 -1.603844769e+00 3.42 -1.402790776e+00 -1.220596658e+00 -1.576419336e+00 3.44 -1.371721521e+00 -1.187058920e+00 -1.549416425e+00 3.46 -1.341295610e+00 -1.154349166e+00 -1.522832187e+00 3.48 -1.311503488e+00 -1.122453264e+00 -1.496662598e+00 3.50 -1.282335420e+00 -1.091356793e+00 -1.470903480e+00 3.52 -1.253781521e+00 -1.061045104e+00 -1.445550520e+00 3.54 -1.225831790e+00 -1.031503371e+00 -1.420599285e+00 3.56 -1.198476142e+00 -1.002716645e+00 -1.396045244e+00 3.58 -1.171704429e+00 -9.746698903e-01 -1.371883778e+00 3.60 -1.145506471e+00 -9.473480312e-01 -1.348110194e+00 3.62 -1.119872071e+00 -9.207359849e-01 -1.324719740e+00 3.64 -1.094791039e+00 -8.948186948e-01 -1.301707615e+00 3.66 -1.070253209e+00 -8.695811594e-01 -1.279068981e+00 3.68 -1.046248451e+00 -8.450084586e-01 -1.256798969e+00 3.70 -1.022766694e+00 -8.210857770e-01 -1.234892693e+00 3.72 -9.997979298e-01 -7.977984247e-01 -1.213345253e+00 3.74 -9.773322284e-01 -7.751318555e-01 -1.192151746e+00 3.76 -9.553597491e-01 -7.530716835e-01 -1.171307270e+00 3.78 -9.338707476e-01 -7.316036971e-01 -1.150806934e+00 3.80 -9.128555849e-01 -7.107138715e-01 -1.130645857e+00 3.82 -8.923047338e-01 -6.903883795e-01 -1.110819181e+00 3.84 -8.722087852e-01 -6.706136011e-01 -1.091322067e+00 3.86 -8.525584534e-01 -6.513761308e-01 -1.072149707e+00 3.88 -8.333445802e-01 -6.326627846e-01 -1.053297320e+00 3.90 -8.145581390e-01 -6.144606056e-01 -1.034760163e+00 3.92 -7.961902381e-01 -5.967568681e-01 -1.016533527e+00 3.94 -7.782321227e-01 -5.795390813e-01 -9.986127428e-01 3.96 -7.606751777e-01 -5.627949918e-01 -9.809931848e-01 3.98 -7.435109290e-01 -5.465125855e-01 -9.636702695e-01 4.00 -7.267310444e-01 -5.306800890e-01 -9.466394594e-01 4.02 -7.103273350e-01 -5.152859696e-01 -9.298962638e-01 4.04 -6.942917550e-01 -5.003189356e-01 -9.134362406e-01 4.06 -6.786164026e-01 -4.857679354e-01 -8.972549970e-01 4.08 -6.632935189e-01 -4.716221570e-01 -8.813481906e-01 4.10 -6.483154884e-01 -4.578710260e-01 -8.657115300e-01 4.12 -6.336748380e-01 -4.445042038e-01 -8.503407761e-01 4.14 -6.193642360e-01 -4.315115861e-01 -8.352317416e-01 4.16 -6.053764913e-01 -4.188832996e-01 -8.203802923e-01 4.18 -5.917045523e-01 -4.066096999e-01 -8.057823468e-01 4.20 -5.783415053e-01 -3.946813685e-01 -7.914338771e-01 4.22 -5.652805734e-01 -3.830891094e-01 -7.773309084e-01 4.24 -5.525151147e-01 -3.718239463e-01 -7.634695191e-01 4.26 -5.400386209e-01 -3.608771190e-01 -7.498458409e-01 4.28 -5.278447152e-01 -3.502400797e-01 -7.364560589e-01 4.30 -5.159271510e-01 -3.399044898e-01 -7.232964107e-01 4.32 -5.042798096e-01 -3.298622157e-01 -7.103631868e-01 4.34 -4.928966985e-01 -3.201053256e-01 -6.976527303e-01 4.36 -4.817719495e-01 -3.106260853e-01 -6.851614361e-01 4.38 -4.708998168e-01 -3.014169546e-01 -6.728857509e-01 4.40 -4.602746748e-01 -2.924705833e-01 -6.608221728e-01 4.42 -4.488189084e-01 -2.830438555e-01 -6.475041596e-01 4.44 -4.230290614e-01 -2.639678942e-01 -6.143523791e-01 4.46 -3.485957881e-01 -2.128602081e-01 -5.128474531e-01 4.48 -1.855671329e-01 -1.079698667e-01 -2.804475825e-01 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 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