# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Ko-W-S-Lee-B-J--V-Pd-Y # implementation = 2013--Ko-W-S--V-Pd-Y--LAMMPS--ipr1 # composition = PdV3 # 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 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 4.002129563e+02 nan nan 1.06 3.711777948e+02 nan nan 1.08 3.441237434e+02 nan nan 1.10 3.189193927e+02 nan nan 1.12 2.954419066e+02 3.926401534e+02 nan 1.14 2.735764690e+02 3.661861254e+02 nan 1.16 2.532157670e+02 3.414167506e+02 4.080170932e+02 1.18 2.342595079e+02 3.182271444e+02 3.814267678e+02 1.20 2.166139643e+02 2.965188812e+02 3.564675873e+02 1.22 2.001915515e+02 2.761995987e+02 3.330422680e+02 1.24 1.849104294e+02 2.571826278e+02 3.110592310e+02 1.26 1.706941308e+02 2.393866438e+02 2.904322727e+02 1.28 1.574712139e+02 2.227353396e+02 2.710802526e+02 1.30 1.451749356e+02 2.071571184e+02 2.529268006e+02 1.32 1.337429475e+02 1.925848051e+02 2.359000401e+02 1.34 1.231170105e+02 1.789553757e+02 2.199323269e+02 1.36 1.132427268e+02 1.662097022e+02 2.049600035e+02 1.38 1.040692915e+02 1.542923143e+02 1.909231677e+02 1.40 9.554925746e+01 1.431511743e+02 1.777654534e+02 1.42 8.763831712e+01 1.327374671e+02 1.654338251e+02 1.44 8.029509786e+01 1.230054017e+02 1.538783842e+02 1.46 7.348097003e+01 1.139120256e+02 1.430521852e+02 1.48 6.715986829e+01 1.054170506e+02 1.329110642e+02 1.50 6.129812358e+01 9.748268847e+01 1.234134758e+02 1.52 5.586430644e+01 9.007349751e+01 1.145203407e+02 1.54 5.082908054e+01 8.315623798e+01 1.061949009e+02 1.56 4.616506513e+01 7.669973659e+01 9.840258380e+01 1.58 4.184670706e+01 7.067475914e+01 9.111087471e+01 1.60 3.785016065e+01 6.505389108e+01 8.428919566e+01 1.62 3.415317541e+01 5.981142521e+01 7.790879198e+01 1.64 3.073499132e+01 5.492325653e+01 7.194262520e+01 1.66 2.757624047e+01 5.036678318e+01 6.636527216e+01 1.68 2.465885548e+01 4.612081379e+01 6.115283004e+01 1.70 2.196598370e+01 4.216548027e+01 5.628282683e+01 1.72 1.948190695e+01 3.848215607e+01 5.173413706e+01 1.74 1.719196666e+01 3.505337940e+01 4.748690241e+01 1.76 1.508249370e+01 3.186278124e+01 4.352245693e+01 1.78 1.314074294e+01 2.889501763e+01 3.982325662e+01 1.80 1.135483201e+01 2.613570632e+01 3.637281314e+01 1.82 9.713684054e+00 2.357136709e+01 3.315563136e+01 1.84 8.206974288e+00 2.118936594e+01 3.015715056e+01 1.86 6.825080007e+00 1.897786259e+01 2.736368905e+01 1.88 5.559033861e+00 1.692576124e+01 2.476239208e+01 1.90 4.400480289e+00 1.502266438e+01 2.234118274e+01 1.92 3.341634653e+00 1.325882945e+01 2.008871577e+01 1.94 2.375245217e+00 1.162512813e+01 1.799433407e+01 1.96 1.494557535e+00 1.011300819e+01 1.604802772e+01 1.98 6.932811775e-01 8.714457625e+00 1.424039550e+01 2.00 -3.444126631e-02 7.421971108e+00 1.256260857e+01 2.02 -6.940632557e-01 6.228518398e+00 1.100637632e+01 2.04 -1.290661360e+00 5.127514788e+00 9.563914295e+00 2.06 -1.828960560e+00 4.112793320e+00 8.227913868e+00 2.08 -2.313357914e+00 3.178578756e+00 6.991513840e+00 2.10 -2.747944580e+00 2.319463134e+00 5.848273631e+00 2.12 -3.136526460e+00 1.530382850e+00 4.792148086e+00 2.14 -3.482643430e+00 8.065971497e-01 3.817463755e+00 2.16 -3.789587292e+00 1.436679596e-01 2.918896583e+00 2.18 -4.060418572e+00 -4.625590435e-01 2.091450919e+00 2.20 -4.297982152e+00 -1.015972176e+00 1.330439760e+00 2.22 -4.504921902e+00 -1.520210407e+00 6.314661792e-01 2.24 -4.683694324e+00 -1.978678970e+00 -9.594161317e-03 2.26 -4.836581273e+00 -2.394564017e+00 -5.966094457e-01 2.28 -4.965701855e+00 -2.770846355e+00 -1.133207172e+00 2.30 -5.073023514e+00 -3.110314339e+00 -1.622788699e+00 2.32 -5.160372375e+00 -3.415575951e+00 -2.068542925e+00 2.34 -5.229442917e+00 -3.689070145e+00 -2.473459154e+00 2.36 -5.281806967e+00 -3.933077468e+00 -2.840339201e+00 2.38 -5.318922122e+00 -4.149730039e+00 -3.171808762e+00 2.40 -5.342139583e+00 -4.341020890e+00 -3.470328122e+00 2.42 -5.352711474e+00 -4.508812740e+00 -3.738202212e+00 2.44 -5.351797670e+00 -4.654846212e+00 -3.977590066e+00 2.46 -5.340472158e+00 -4.780747544e+00 -4.190513721e+00 2.48 -5.319728976e+00 -4.888035816e+00 -4.378866573e+00 2.50 -5.290487752e+00 -4.978129731e+00 -4.544421240e+00 2.52 -5.253598859e+00 -5.052353963e+00 -4.688836950e+00 2.54 -5.209848239e+00 -5.111945125e+00 -4.813666486e+00 2.56 -5.159961884e+00 -5.158057343e+00 -4.920362718e+00 2.58 -5.104610023e+00 -5.191767504e+00 -5.010284736e+00 2.60 -5.044411023e+00 -5.214080157e+00 -5.084703617e+00 2.62 -4.979935021e+00 -5.225932123e+00 -5.144807846e+00 2.64 -4.911707319e+00 -5.228196801e+00 -5.191708409e+00 2.66 -4.840211536e+00 -5.221688218e+00 -5.226443578e+00 2.68 -4.765892553e+00 -5.207164819e+00 -5.249983409e+00 2.70 -4.689159258e+00 -5.185333020e+00 -5.263233967e+00 2.72 -4.610387095e+00 -5.156850535e+00 -5.267041296e+00 2.74 -4.529920445e+00 -5.122329502e+00 -5.262195148e+00 2.76 -4.448074849e+00 -5.082339407e+00 -5.249432488e+00 2.78 -4.365139064e+00 -5.037409823e+00 -5.229440782e+00 2.80 -4.281376990e+00 -4.988032982e+00 -5.202861094e+00 2.82 -4.197029460e+00 -4.934666179e+00 -5.170290983e+00 2.84 -4.112315908e+00 -4.877734033e+00 -5.132287234e+00 2.86 -4.027435918e+00 -4.817630596e+00 -5.089368419e+00 2.88 -3.942570669e+00 -4.754721334e+00 -5.042017303e+00 2.90 -3.857884281e+00 -4.689344985e+00 -4.990683096e+00 2.92 -3.773525062e+00 -4.621815292e+00 -4.935783584e+00 2.94 -3.689626677e+00 -4.552422639e+00 -4.877707109e+00 2.96 -3.606309225e+00 -4.481435568e+00 -4.816814448e+00 2.98 -3.523680249e+00 -4.409102211e+00 -4.753440559e+00 3.00 -3.441835671e+00 -4.335651630e+00 -4.687896235e+00 3.02 -3.360860661e+00 -4.261295065e+00 -4.620469646e+00 3.04 -3.280830450e+00 -4.186227113e+00 -4.551427792e+00 3.06 -3.201811076e+00 -4.110626821e+00 -4.481017862e+00 3.08 -3.123860086e+00 -4.034658717e+00 -4.409468516e+00 3.10 -3.047027183e+00 -3.958473774e+00 -4.336991082e+00 3.12 -2.971354829e+00 -3.882210309e+00 -4.263780680e+00 3.14 -2.896878804e+00 -3.805994829e+00 -4.190017280e+00 3.16 -2.823628723e+00 -3.729942815e+00 -4.115866690e+00 3.18 -2.751628516e+00 -3.654159468e+00 -4.041481485e+00 3.20 -2.680896878e+00 -3.578740394e+00 -3.967001880e+00 3.22 -2.611447678e+00 -3.503772253e+00 -3.892556547e+00 3.24 -2.543290342e+00 -3.429333362e+00 -3.818263377e+00 3.26 -2.476430205e+00 -3.355494261e+00 -3.744230204e+00 3.28 -2.410868844e+00 -3.282318239e+00 -3.670555475e+00 3.30 -2.346604370e+00 -3.209861832e+00 -3.597328882e+00 3.32 -2.283631716e+00 -3.138175277e+00 -3.524631955e+00 3.34 -2.221942886e+00 -3.067302951e+00 -3.452538613e+00 3.36 -2.161527195e+00 -2.997283764e+00 -3.381115690e+00 3.38 -2.102371482e+00 -2.928151542e+00 -3.310423415e+00 3.40 -2.044460310e+00 -2.859935370e+00 -3.240515874e+00 3.42 -1.987776145e+00 -2.792659924e+00 -3.171441432e+00 3.44 -1.932299523e+00 -2.726345771e+00 -3.103243140e+00 3.46 -1.878009192e+00 -2.661009651e+00 -3.035959100e+00 3.48 -1.824882253e+00 -2.596664745e+00 -2.969622826e+00 3.50 -1.772894273e+00 -2.533320915e+00 -2.904263564e+00 3.52 -1.722019396e+00 -2.470984933e+00 -2.839906607e+00 3.54 -1.672230433e+00 -2.409660692e+00 -2.776573574e+00 3.56 -1.623498945e+00 -2.349349402e+00 -2.714282684e+00 3.58 -1.575795308e+00 -2.290049769e+00 -2.653049009e+00 3.60 -1.529088774e+00 -2.231758167e+00 -2.592884703e+00 3.62 -1.483347522e+00 -2.174468790e+00 -2.533799228e+00 3.64 -1.438538689e+00 -2.118173796e+00 -2.475799553e+00 3.66 -1.394628407e+00 -2.062863441e+00 -2.418890351e+00 3.68 -1.351581828e+00 -2.008526205e+00 -2.363074176e+00 3.70 -1.309363142e+00 -1.955148902e+00 -2.308351629e+00 3.72 -1.267935600e+00 -1.902716789e+00 -2.254721513e+00 3.74 -1.227261541e+00 -1.851213670e+00 -2.202180982e+00 3.76 -1.187302424e+00 -1.800621992e+00 -2.150725670e+00 3.78 -1.148018882e+00 -1.750922936e+00 -2.100349825e+00 3.80 -1.109370808e+00 -1.702096514e+00 -2.051046417e+00 3.82 -1.071317470e+00 -1.654121663e+00 -2.002807256e+00 3.84 -1.033817702e+00 -1.606976345e+00 -1.955623084e+00 3.86 -9.968301663e-01 -1.560637656e+00 -1.909483679e+00 3.88 -9.603137303e-01 -1.515081950e+00 -1.864377932e+00 3.90 -9.242279929e-01 -1.470284976e+00 -1.820293935e+00 3.92 -8.885339959e-01 -1.426222051e+00 -1.777219053e+00 3.94 -8.531951782e-01 -1.382868252e+00 -1.735139993e+00 3.96 -8.181786234e-01 -1.340198664e+00 -1.694042866e+00 3.98 -7.834566615e-01 -1.298188675e+00 -1.653913251e+00 4.00 -7.490088758e-01 -1.256814332e+00 -1.614736243e+00 4.02 -7.148245543e-01 -1.216052786e+00 -1.576496504e+00 4.04 -6.809055879e-01 -1.175882820e+00 -1.539178312e+00 4.06 -6.472697635e-01 -1.136285491e+00 -1.502765598e+00 4.08 -6.139543071e-01 -1.097244886e+00 -1.467241988e+00 4.10 -5.810194149e-01 -1.058749008e+00 -1.432590833e+00 4.12 -5.485513495e-01 -1.020790788e+00 -1.398795244e+00 4.14 -5.166645172e-01 -9.833692252e-01 -1.365838121e+00 4.16 -4.855017926e-01 -9.464906134e-01 -1.333702176e+00 4.18 -4.552322929e-01 -9.101698217e-01 -1.302369639e+00 4.20 -4.260458898e-01 -8.744315468e-01 -1.271778072e+00 4.22 -3.981440495e-01 -8.393114309e-01 -1.241691968e+00 4.24 -3.717271432e-01 -8.048569009e-01 -1.212114909e+00 4.26 -3.469791160e-01 -7.711275519e-01 -1.183808059e+00 4.28 -3.240511960e-01 -7.381948737e-01 -1.156234753e+00 4.30 -3.030469259e-01 -7.061411183e-01 -1.129358606e+00 4.32 -2.840109756e-01 -6.750571349e-01 -1.103161573e+00 4.34 -2.669237749e-01 -6.450390721e-01 -1.077625580e+00 4.36 -2.517030539e-01 -6.161839633e-01 -1.052732532e+00 4.38 -2.382121007e-01 -5.885843718e-01 -1.028464329e+00 4.40 -2.262733172e-01 -5.623224491e-01 -1.004802878e+00 4.42 -2.156847914e-01 -5.374639288e-01 -9.817301086e-01 4.44 -2.062373064e-01 -5.140526932e-01 -9.592279896e-01 4.46 -1.977294698e-01 -4.921065733e-01 -9.372785459e-01 4.48 -1.899793129e-01 -4.716149548e-01 -9.158638788e-01 4.50 -1.828315649e-01 -4.525385624e-01 -8.949661878e-01 4.52 -1.761606251e-01 -4.348115150e-01 -8.745677957e-01 4.54 -1.698698963e-01 -4.183454382e-01 -8.546511756e-01 4.56 -1.638885247e-01 -4.030351477e-01 -8.351989820e-01 4.58 -1.581667030e-01 -3.887652348e-01 -8.161940851e-01 4.60 -1.526705806e-01 -3.754168125e-01 -7.976196078e-01 4.62 -1.473775621e-01 -3.628737289e-01 -7.794589667e-01 4.64 -1.422724512e-01 -3.510276978e-01 -7.616959168e-01 4.66 -1.373445928e-01 -3.397819985e-01 -7.443145982e-01 4.68 -1.325859490e-01 -3.290536197e-01 -7.272995866e-01 4.70 -1.279899158e-01 -3.187739243e-01 -7.106359454e-01 4.72 -1.235506602e-01 -3.088880769e-01 -6.943092793e-01 4.74 -1.192627812e-01 -2.993535703e-01 -6.783057892e-01 4.76 -1.151211503e-01 -2.901382259e-01 -6.626123258e-01 4.78 -1.111208424e-01 -2.812180159e-01 -6.472164428e-01 4.80 -1.072571067e-01 -2.725749856e-01 -6.321064462e-01 4.82 -1.035252989e-01 -2.641954602e-01 -6.172714410e-01 4.84 -9.964941896e-02 -2.560686269e-01 -6.027013704e-01 4.86 -9.327315404e-02 -2.481854976e-01 -5.883870503e-01 4.88 -2.420162688e-01 -2.405382087e-01 -5.743201934e-01 4.90 -2.112890828e-01 -2.331195813e-01 -5.604934252e-01 4.92 -2.047332058e-01 -2.259228656e-01 -5.469002887e-01 4.94 -1.983708672e-01 -2.189416037e-01 -5.335352375e-01 4.96 -1.921969119e-01 -2.121695594e-01 -5.203936173e-01 4.98 -1.862062694e-01 -2.056006850e-01 -5.074716350e-01 5.00 -1.803939609e-01 -1.992291051e-01 -4.947663153e-01 5.02 -1.747551048e-01 -1.930491081e-01 -4.822754462e-01 5.04 -1.692849210e-01 -1.870551403e-01 -4.699975141e-01 5.06 -1.639787334e-01 -1.812418019e-01 -4.579316285e-01 5.08 -1.588319715e-01 -1.756038426e-01 -4.460774404e-01 5.10 -1.538401711e-01 -1.701361577e-01 -4.344350543e-01 5.12 -1.489989743e-01 -1.648255691e-01 -4.230049357e-01 5.14 -1.443041291e-01 -1.591252283e-01 -4.117878187e-01 5.16 -1.397514882e-01 -1.507930734e-01 -4.007846127e-01 5.18 -1.353370077e-01 -1.379541672e-01 -3.899963129e-01 5.20 -1.310567460e-01 -1.283630630e-01 -3.794239151e-01 5.22 -1.269068616e-01 -1.244289154e-01 -3.690683370e-01 5.24 -1.228836115e-01 -1.206116308e-01 -3.589303481e-01 5.26 -1.189833497e-01 -1.169078609e-01 -3.490105078e-01 5.28 -1.152024325e-01 -1.133143495e-01 -3.393091146e-01 5.30 -1.111834251e-01 -1.098279298e-01 -3.298261649e-01 5.32 -1.038459430e-01 -1.064455226e-01 -3.205613226e-01 5.34 -8.753416835e-02 -1.031641333e-01 -3.115138993e-01 5.36 -6.392814858e-02 -9.998085021e-02 -3.026828439e-01 5.38 -5.884651386e-02 -9.689284229e-02 -2.940667419e-01 5.40 -5.709048475e-02 -9.389735680e-02 -2.856638221e-01 5.42 -5.538496977e-02 -9.099171745e-02 -2.774719709e-01 5.44 -5.372859383e-02 -8.817332226e-02 -2.694887524e-01 5.46 -5.212001591e-02 -8.543964165e-02 -2.617114334e-01 5.48 -5.055792843e-02 -8.278821653e-02 -2.541370112e-01 5.50 -4.904105649e-02 -8.021665636e-02 -2.467622449e-01 5.52 -4.756815725e-02 -7.772263739e-02 -2.395836867e-01 5.54 -4.613801922e-02 -7.530390083e-02 -2.325977147e-01 5.56 -4.474946161e-02 -7.295825116e-02 -2.258005642e-01 5.58 -4.340133367e-02 -7.068355440e-02 -2.191883584e-01 5.60 -4.209251401e-02 -6.847773649e-02 -2.127571371e-01 5.62 -4.082191003e-02 -6.633878163e-02 -2.065028833e-01 5.64 -3.958845720e-02 -6.426473080e-02 -2.004215468e-01 5.66 -3.839111850e-02 -6.225368013e-02 -1.945090658e-01 5.68 -3.722888378e-02 -6.030377951e-02 -1.887613857e-01 5.70 -3.610076916e-02 -5.841323106e-02 -1.831744744e-01 5.72 -3.500581643e-02 -5.658028778e-02 -1.777443365e-01 5.74 -3.394309247e-02 -5.480325211e-02 -1.724670235e-01 5.76 -3.291168867e-02 -5.308047465e-02 -1.673386433e-01 5.78 -3.191072036e-02 -5.141035282e-02 -1.623553666e-01 5.80 -3.093932624e-02 -4.979132959e-02 -1.575134326e-01 5.82 -2.999666788e-02 -4.822189224e-02 -1.528091525e-01 5.84 -2.908192911e-02 -4.670057115e-02 -1.482389122e-01 5.86 -2.819431555e-02 -4.522593866e-02 -1.437991739e-01 5.88 -2.733305406e-02 -4.379660786e-02 -1.394864773e-01 5.90 -2.649739225e-02 -4.241123151e-02 -1.352974395e-01 5.92 -2.561360596e-02 -4.094837643e-02 -1.308718843e-01 5.94 -2.377738352e-02 -3.792361767e-02 -1.217769362e-01 5.96 -1.884608425e-02 -2.985775021e-02 -9.735877819e-02 5.98 -9.099071303e-03 -1.415148702e-02 -4.819801858e-02 6.00 -4.959498832e-24 -1.603465114e-23 -1.134805342e-23