# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2018--Ko-W-S-Jeon-J-B--Pd-Ti # implementation = 2018--Ko-W-S--Pd-Ti--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 2026-08-31 r Pd Pd Pd Ti Ti Ti 0.02 1.302402346e+03 1.971570300e+02 2.912821135e+02 0.04 1.235968154e+03 1.930879847e+02 2.784420597e+02 0.06 1.172738979e+03 1.888532585e+02 2.663218718e+02 0.08 1.112553644e+03 1.844957558e+02 2.548559311e+02 0.10 1.055272242e+03 1.800484177e+02 2.439872802e+02 0.12 1.000761684e+03 1.755390985e+02 2.336663279e+02 0.14 9.488947087e+02 1.709914513e+02 2.238497527e+02 0.16 8.995496185e+02 1.664255905e+02 2.144995729e+02 0.18 8.526100499e+02 1.618586287e+02 2.055823587e+02 0.20 8.079647657e+02 1.573051276e+02 1.970685651e+02 0.22 7.655074527e+02 1.527774841e+02 1.889319668e+02 0.24 7.251365135e+02 1.482862564e+02 1.811491786e+02 0.26 6.867548581e+02 1.438404371e+02 1.736992508e+02 0.28 6.502697051e+02 1.394476778e+02 1.665633250e+02 0.30 6.155923935e+02 1.351144753e+02 1.597243434e+02 0.32 5.826382079e+02 1.308463283e+02 1.531668024e+02 0.34 5.513262121e+02 1.266478695e+02 1.468765431e+02 0.36 5.215790907e+02 1.225229775e+02 1.408405748e+02 0.38 4.933229968e+02 1.184748741e+02 1.350469244e+02 0.40 4.664874047e+02 1.145062069e+02 1.294845087e+02 0.42 4.410049671e+02 1.106191199e+02 1.241430264e+02 0.44 4.168113781e+02 1.068153156e+02 1.190128654e+02 0.46 3.938452404e+02 1.030961070e+02 1.140850251e+02 0.48 3.720479386e+02 9.946246282e+01 1.093510487e+02 0.50 3.513635170e+02 9.591504713e+01 1.048029666e+02 0.52 3.317385636e+02 9.245425299e+01 1.004332475e+02 0.54 3.131220983e+02 8.908023210e+01 9.623475584e+01 0.56 2.954654670e+02 8.579292090e+01 9.220071655e+01 0.58 2.787222396e+02 8.259206339e+01 8.832468341e+01 0.60 2.628481137e+02 7.947723163e+01 8.460051225e+01 0.62 2.478008207e+02 7.644784395e+01 8.102233759e+01 0.64 2.335400381e+02 7.350318137e+01 7.758455223e+01 0.66 2.200273039e+02 7.064240243e+01 7.428178934e+01 0.68 2.072259352e+02 6.786455673e+01 7.110890679e+01 0.70 1.951009505e+02 6.516859718e+01 6.806097318e+01 0.72 1.836189945e+02 6.255339126e+01 6.513325551e+01 0.74 1.727482669e+02 6.001773130e+01 6.232120811e+01 0.76 1.624584530e+02 5.756034392e+01 5.962046265e+01 0.78 1.527206586e+02 5.517989872e+01 5.702681925e+01 0.80 1.435073460e+02 5.287501616e+01 5.453623819e+01 0.82 1.347922742e+02 5.064427495e+01 5.214483252e+01 0.84 1.265504401e+02 4.848621870e+01 4.984886115e+01 0.86 1.187580235e+02 4.639936208e+01 4.764472253e+01 0.88 1.113923337e+02 4.438219648e+01 4.552894871e+01 0.90 1.044317584e+02 4.243319515e+01 4.349819992e+01 0.92 9.785571486e+01 4.055081793e+01 4.154925935e+01 0.94 9.164460354e+01 3.873351561e+01 3.967902837e+01 0.96 8.577976304e+01 3.697973384e+01 3.788452193e+01 0.98 8.024342757e+01 3.528791676e+01 3.616286424e+01 1.00 7.501868603e+01 3.365651027e+01 3.451128469e+01 1.02 7.008944295e+01 3.208396503e+01 3.292711393e+01 1.04 6.544038113e+01 3.056873918e+01 3.140778013e+01 1.06 6.105692592e+01 2.910930079e+01 2.995080547e+01 1.08 5.692521114e+01 2.770413009e+01 2.855380268e+01 1.10 5.303204642e+01 2.635172151e+01 2.721447182e+01 1.12 4.936488604e+01 2.505058546e+01 2.593059710e+01 1.14 4.591179918e+01 2.379924998e+01 2.470004391e+01 1.16 4.266144142e+01 2.259626221e+01 2.352075592e+01 1.18 3.960302757e+01 2.144018969e+01 2.239075223e+01 1.20 3.672630570e+01 2.032962149e+01 2.130812480e+01 1.22 3.402153230e+01 1.926316926e+01 2.027103574e+01 1.24 3.147944857e+01 1.823946815e+01 1.927771490e+01 1.26 2.909125775e+01 1.725717751e+01 1.832645743e+01 1.28 2.684860348e+01 1.631498168e+01 1.741562148e+01 1.30 2.474354914e+01 1.541159044e+01 1.654362592e+01 1.32 2.276855803e+01 1.454573959e+01 1.570894824e+01 1.34 2.091647453e+01 1.371619131e+01 1.491012241e+01 1.36 1.918050608e+01 1.292173444e+01 1.414573688e+01 1.38 1.755420591e+01 1.216118480e+01 1.341443268e+01 1.40 1.603145660e+01 1.143338528e+01 1.271490148e+01 1.42 1.460645438e+01 1.073720601e+01 1.204588382e+01 1.44 1.327369408e+01 1.007154439e+01 1.140616733e+01 1.46 1.202795479e+01 9.435325062e+00 1.079458510e+01 1.48 1.086428621e+01 8.827499909e+00 1.021001397e+01 1.50 9.777995511e+00 8.247047905e+00 9.651373024e+00 1.52 8.764634885e+00 7.692974995e+00 9.117622031e+00 1.54 7.819989612e+00 7.164313905e+00 8.607759997e+00 1.56 6.940066674e+00 6.660123927e+00 8.120823743e+00 1.58 6.121083896e+00 6.179490662e+00 7.655886540e+00 1.60 5.359459571e+00 5.721525737e+00 7.212056790e+00 1.62 4.651802572e+00 5.285366498e+00 6.788476752e+00 1.64 3.994902902e+00 4.870175668e+00 6.384321316e+00 1.66 3.385722692e+00 4.475140997e+00 5.998796813e+00 1.68 2.821387607e+00 4.099474873e+00 5.631139876e+00 1.70 2.299178655e+00 3.742413934e+00 5.280616332e+00 1.72 1.816524368e+00 3.403218650e+00 4.946520140e+00 1.74 1.370993358e+00 3.081172899e+00 4.628172358e+00 1.76 9.602872122e-01 2.775583523e+00 4.324920156e+00 1.78 5.822337295e-01 2.485779883e+00 4.036135858e+00 1.80 2.347804704e-01 2.211113393e+00 3.761216017e+00 1.82 -8.401138353e-02 1.950957063e+00 3.499580526e+00 1.84 -3.759728797e-01 1.704705017e+00 3.250671761e+00 1.86 -6.428328636e-01 1.471772021e+00 3.013953748e+00 1.88 -8.862232806e-01 1.251593000e+00 2.788911367e+00 1.90 -1.107684222e+00 1.043622555e+00 2.575049581e+00 1.92 -1.308668723e+00 8.473344796e-01 2.371892692e+00 1.94 -1.490547331e+00 6.622212760e-01 2.178983623e+00 1.96 -1.654612438e+00 4.877936689e-01 1.995883231e+00 1.98 -1.802082414e+00 3.235801260e-01 1.822169635e+00 2.00 -1.934105516e+00 1.691263773e-01 1.657437575e+00 2.02 -2.051763609e+00 2.399493978e-02 1.501297796e+00 2.04 -2.156075699e+00 -1.122353554e-01 1.353376443e+00 2.06 -2.248001272e+00 -2.399698302e-01 1.213314494e+00 2.08 -2.328443473e+00 -3.595984224e-01 1.080767196e+00 2.10 -2.398252102e+00 -4.714961417e-01 9.554035350e-01 2.12 -2.458226459e+00 -5.760235210e-01 8.369057173e-01 2.14 -2.509118022e+00 -6.735270596e-01 7.249686735e-01 2.16 -2.551632986e+00 -7.643396605e-01 6.192995780e-01 2.18 -2.586434649e+00 -8.487810596e-01 5.196173872e-01 2.20 -2.614145653e+00 -9.271582477e-01 4.256523935e-01 2.22 -2.635350099e+00 -9.997658846e-01 3.371457966e-01 2.24 -2.650595524e+00 -1.066886705e+00 2.538492890e-01 2.26 -2.660394743e+00 -1.128791914e+00 1.755246579e-01 2.28 -2.665227576e+00 -1.185741581e+00 1.019434004e-01 2.30 -2.665542448e+00 -1.237985012e+00 3.288635361e-02 2.32 -2.661757869e+00 -1.285761130e+00 -3.185666204e-02 2.34 -2.654263800e+00 -1.329298830e+00 -9.248718688e-02 2.36 -2.643422912e+00 -1.368817338e+00 -1.491984529e-01 2.38 -2.629571730e+00 -1.404526554e+00 -2.021757030e-01 2.40 -2.613021682e+00 -1.436627385e+00 -2.515964981e-01 2.42 -2.594060047e+00 -1.465312078e+00 -2.976310135e-01 2.44 -2.572950824e+00 -1.490764532e+00 -3.404423236e-01 2.46 -2.549935510e+00 -1.513160612e+00 -3.801866771e-01 2.48 -2.525233828e+00 -1.532668446e+00 -4.170137615e-01 2.50 -2.499044396e+00 -1.549448717e+00 -4.510669575e-01 2.52 -2.471545369e+00 -1.563654950e+00 -4.824835850e-01 2.54 -2.442895081e+00 -1.575433779e+00 -5.113951390e-01 2.56 -2.413232699e+00 -1.584925222e+00 -5.379275174e-01 2.58 -2.382678948e+00 -1.592262930e+00 -5.622012399e-01 2.60 -2.351336919e+00 -1.597574442e+00 -5.843316595e-01 2.62 -2.319293016e+00 -1.600981427e+00 -6.044291648e-01 2.64 -2.286618077e+00 -1.602599914e+00 -6.225993766e-01 2.66 -2.253368715e+00 -1.602540519e+00 -6.389433353e-01 2.68 -2.219588905e+00 -1.600908666e+00 -6.535576827e-01 2.70 -2.185311841e+00 -1.597804793e+00 -6.665348363e-01 2.72 -2.150562075e+00 -1.593324561e+00 -6.779631573e-01 2.74 -2.115357904e+00 -1.587559046e+00 -6.879271120e-01 2.76 -2.079713965e+00 -1.580594931e+00 -6.965074276e-01 2.78 -2.043643951e+00 -1.572514688e+00 -7.037812419e-01 2.80 -2.007163325e+00 -1.563396753e+00 -7.098222472e-01 2.82 -1.970291880e+00 -1.553315701e+00 -7.147008292e-01 2.84 -1.933055984e+00 -1.542342400e+00 -7.184842000e-01 2.86 -1.895490317e+00 -1.530544178e+00 -7.212365268e-01 2.88 -1.857638965e+00 -1.517984970e+00 -7.230190550e-01 2.90 -1.819555728e+00 -1.504725463e+00 -7.238902275e-01 2.92 -1.781303615e+00 -1.490823241e+00 -7.239057981e-01 2.94 -1.742953527e+00 -1.476332913e+00 -7.231189424e-01 2.96 -1.704582257e+00 -1.461306250e+00 -7.215803627e-01 2.98 -1.666269977e+00 -1.445792304e+00 -7.193383901e-01 3.00 -1.628097469e+00 -1.429837532e+00 -7.164390820e-01 3.02 -1.590143361e+00 -1.413485907e+00 -7.129263162e-01 3.04 -1.552481636e+00 -1.396779034e+00 -7.088418815e-01 3.06 -1.515179616e+00 -1.379756250e+00 -7.042255640e-01 3.08 -1.478296583e+00 -1.362454731e+00 -6.991152313e-01 3.10 -1.441883076e+00 -1.344909587e+00 -6.935469125e-01 3.12 -1.405980835e+00 -1.327153956e+00 -6.875548755e-01 3.14 -1.370623293e+00 -1.309219095e+00 -6.811717010e-01 3.16 -1.335836451e+00 -1.291134467e+00 -6.744283540e-01 3.18 -1.301639964e+00 -1.272927822e+00 -6.673542525e-01 3.20 -1.268048289e+00 -1.254625277e+00 -6.599773330e-01 3.22 -1.235071746e+00 -1.236251392e+00 -6.523241139e-01 3.24 -1.202717438e+00 -1.217829244e+00 -6.444197563e-01 3.26 -1.170989968e+00 -1.199380495e+00 -6.362881228e-01 3.28 -1.139891987e+00 -1.180925462e+00 -6.279518327e-01 3.30 -1.109424572e+00 -1.162483177e+00 -6.194323170e-01 3.32 -1.079587496e+00 -1.144071453e+00 -6.107498692e-01 3.34 -1.050379412e+00 -1.125706937e+00 -6.019236957e-01 3.36 -1.021797988e+00 -1.107405173e+00 -5.929719629e-01 3.38 -9.938400067e-01 -1.089180652e+00 -5.839118438e-01 3.40 -9.665014544e-01 -1.071046864e+00 -5.747595613e-01 3.42 -9.397775959e-01 -1.053016348e+00 -5.655304307e-01 3.44 -9.136630428e-01 -1.035100738e+00 -5.562389003e-01 3.46 -8.881518167e-01 -1.017310810e+00 -5.468985904e-01 3.48 -8.632374086e-01 -9.996565256e-01 -5.375223303e-01 3.50 -8.389128335e-01 -9.821470706e-01 -5.281221946e-01 3.52 -8.151706819e-01 -9.647908970e-01 -5.187095369e-01 3.54 -7.920031670e-01 -9.475957601e-01 -5.092950237e-01 3.56 -7.694021697e-01 -9.305687546e-01 -4.998886651e-01 3.58 -7.473592795e-01 -9.137163491e-01 -4.904998460e-01 3.60 -7.258658331e-01 -8.970444194e-01 -4.811373545e-01 3.62 -7.049129497e-01 -8.805582798e-01 -4.718094102e-01 3.64 -6.844915645e-01 -8.642627135e-01 -4.625236908e-01 3.66 -6.645924590e-01 -8.481620012e-01 -4.532873579e-01 3.68 -6.452062897e-01 -8.322599487e-01 -4.441070814e-01 3.70 -6.263236140e-01 -8.165599131e-01 -4.349890632e-01 3.72 -6.079349145e-01 -8.010648279e-01 -4.259390598e-01 3.74 -5.900306217e-01 -7.857772270e-01 -4.169624038e-01 3.76 -5.726011342e-01 -7.706992673e-01 -4.080640246e-01 3.78 -5.556368378e-01 -7.558327508e-01 -3.992484686e-01 3.80 -5.391281230e-01 -7.411791451e-01 -3.905199177e-01 3.82 -5.230654007e-01 -7.267396032e-01 -3.818822080e-01 3.84 -5.074391171e-01 -7.125149827e-01 -3.733388469e-01 3.86 -4.922397668e-01 -6.985058633e-01 -3.648930300e-01 3.88 -4.774579053e-01 -6.847125645e-01 -3.565476569e-01 3.90 -4.630841594e-01 -6.711351614e-01 -3.483053465e-01 3.92 -4.491092378e-01 -6.577735005e-01 -3.401684518e-01 3.94 -4.355239401e-01 -6.446272146e-01 -3.321390738e-01 3.96 -4.223191643e-01 -6.316957366e-01 -3.242190748e-01 3.98 -4.094859148e-01 -6.189783133e-01 -3.164100913e-01 4.00 -3.970153089e-01 -6.064740176e-01 -3.087135462e-01 4.02 -3.848985818e-01 -5.941817613e-01 -3.011306605e-01 4.04 -3.731270927e-01 -5.821003059e-01 -2.936624645e-01 4.06 -3.616923284e-01 -5.702282742e-01 -2.863098084e-01 4.08 -3.505859079e-01 -5.585641601e-01 -2.790733727e-01 4.10 -3.397995852e-01 -5.471063388e-01 -2.719536777e-01 4.12 -3.293252523e-01 -5.358530764e-01 -2.649510930e-01 4.14 -3.191549417e-01 -5.248025381e-01 -2.580658462e-01 4.16 -3.092808281e-01 -5.139527972e-01 -2.512980316e-01 4.18 -2.996952300e-01 -5.033018429e-01 -2.446476183e-01 4.20 -2.903906110e-01 -4.928475878e-01 -2.381144576e-01 4.22 -2.813595804e-01 -4.825878750e-01 -2.316982907e-01 4.24 -2.725948937e-01 -4.725204851e-01 -2.253987556e-01 4.26 -2.640894528e-01 -4.626431424e-01 -2.192153937e-01 4.28 -2.558363064e-01 -4.529535211e-01 -2.131476565e-01 4.30 -2.478286488e-01 -4.434492508e-01 -2.071949112e-01 4.32 -2.394280522e-01 -4.330539744e-01 -2.007126218e-01 4.34 -2.227877535e-01 -4.082618384e-01 -1.857433574e-01 4.36 -1.789157062e-01 -3.351088849e-01 -1.439577858e-01 4.38 -8.998348104e-02 -1.761156333e-01 -6.431803760e-02 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 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