# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-V # implementation = 2017--Kim-J-S--Pt-V--LAMMPS--ipr1 # composition = PtV # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan 9.427406431e+02 9.427406431e+02 nan nan 0.74 nan nan nan nan 8.809628656e+02 8.809628656e+02 nan nan 0.76 nan nan nan nan 8.231080684e+02 8.231080684e+02 nan nan 0.78 nan nan nan nan 7.689256424e+02 7.689256424e+02 nan nan 0.80 nan nan nan nan 7.181816733e+02 7.181816733e+02 nan nan 0.82 nan nan nan nan 6.706577467e+02 6.706577467e+02 nan nan 0.84 9.472083197e+02 9.472083197e+02 nan nan 6.261498459e+02 6.261498459e+02 nan nan 0.86 8.861230504e+02 8.861230504e+02 nan nan 5.844673353e+02 5.844673353e+02 nan nan 0.88 8.287507860e+02 8.287507860e+02 nan nan 5.454320210e+02 5.454320210e+02 nan nan 0.90 7.748748867e+02 7.748748867e+02 nan nan 5.088772837e+02 5.088772837e+02 nan nan 0.92 7.242909727e+02 7.242909727e+02 1.046555047e+03 1.046555047e+03 4.746472773e+02 4.746472773e+02 nan nan 0.94 6.768062444e+02 6.768062444e+02 9.796980968e+02 9.796980968e+02 4.425961872e+02 4.425961872e+02 1.281159247e+03 1.281159247e+03 0.96 6.322388407e+02 6.322388407e+02 9.168612683e+02 9.168612683e+02 4.125875446e+02 4.125875446e+02 1.197160162e+03 1.197160162e+03 0.98 5.904172320e+02 5.904172320e+02 8.578134643e+02 8.578134643e+02 3.844935921e+02 3.844935921e+02 1.118396293e+03 1.118396293e+03 1.00 5.511796468e+02 5.511796468e+02 8.023363540e+02 8.023363540e+02 3.581946953e+02 3.581946953e+02 1.044552845e+03 1.044552845e+03 1.02 5.143735296e+02 5.143735296e+02 7.502236950e+02 7.502236950e+02 3.335787984e+02 3.335787984e+02 9.753333980e+02 9.753333980e+02 1.04 4.798550283e+02 4.798550283e+02 7.012806891e+02 7.012806891e+02 3.105409186e+02 3.105409186e+02 9.104588621e+02 9.104588621e+02 1.06 4.474885106e+02 4.474885106e+02 6.553233718e+02 6.553233718e+02 2.889826779e+02 2.889826779e+02 8.496664900e+02 8.496664900e+02 1.08 4.171461056e+02 4.171461056e+02 6.121780321e+02 6.121780321e+02 2.688118679e+02 2.688118679e+02 7.927089460e+02 7.927089460e+02 1.10 3.887072717e+02 3.887072717e+02 5.716806637e+02 5.716806637e+02 2.499420458e+02 2.499420458e+02 7.393534263e+02 7.393534263e+02 1.12 3.620583876e+02 3.620583876e+02 5.336764427e+02 5.336764427e+02 2.322921593e+02 2.322921593e+02 6.893808275e+02 6.893808275e+02 1.14 3.370923657e+02 3.370923657e+02 4.980192333e+02 4.980192333e+02 2.157861972e+02 2.157861972e+02 6.425849626e+02 6.425849626e+02 1.16 3.137082872e+02 3.137082872e+02 4.645711192e+02 4.645711192e+02 2.003528648e+02 2.003528648e+02 5.987718202e+02 5.987718202e+02 1.18 2.918110566e+02 2.918110566e+02 4.332019588e+02 4.332019588e+02 1.859252818e+02 1.859252818e+02 5.577588651e+02 5.577588651e+02 1.20 2.713110757e+02 2.713110757e+02 4.037889635e+02 4.037889635e+02 1.724407009e+02 1.724407009e+02 5.193743781e+02 5.193743781e+02 1.22 2.521239350e+02 2.521239350e+02 3.762162985e+02 3.762162985e+02 1.598402453e+02 1.598402453e+02 4.834568332e+02 4.834568332e+02 1.24 2.341701225e+02 2.341701225e+02 3.503747039e+02 3.503747039e+02 1.480686645e+02 1.480686645e+02 4.498543093e+02 4.498543093e+02 1.26 2.173747485e+02 2.173747485e+02 3.261611360e+02 3.261611360e+02 1.370741060e+02 1.370741060e+02 4.184239349e+02 4.184239349e+02 1.28 2.016672848e+02 2.016672848e+02 3.034784275e+02 3.034784275e+02 1.268079029e+02 1.268079029e+02 3.890313650e+02 3.890313650e+02 1.30 1.869813193e+02 1.869813193e+02 2.822349647e+02 2.822349647e+02 1.172243746e+02 1.172243746e+02 3.615502860e+02 3.615502860e+02 1.32 1.732543235e+02 1.732543235e+02 2.623443833e+02 2.623443833e+02 1.082806417e+02 1.082806417e+02 3.358619501e+02 3.358619501e+02 1.34 1.604274328e+02 1.604274328e+02 2.437252784e+02 2.437252784e+02 9.993645249e+01 9.993645249e+01 3.118547348e+02 3.118547348e+02 1.36 1.484452391e+02 1.484452391e+02 2.263009317e+02 2.263009317e+02 9.215402052e+01 9.215402052e+01 2.894237280e+02 2.894237280e+02 1.38 1.372555949e+02 1.372555949e+02 2.099990516e+02 2.099990516e+02 8.489787315e+01 8.489787315e+01 2.684703367e+02 2.684703367e+02 1.40 1.268094277e+02 1.268094277e+02 1.947515280e+02 1.947515280e+02 7.813470951e+01 7.813470951e+01 2.489019175e+02 2.489019175e+02 1.42 1.170605659e+02 1.170605659e+02 1.804942003e+02 1.804942003e+02 7.183326763e+01 7.183326763e+01 2.306314284e+02 2.306314284e+02 1.44 1.079655723e+02 1.079655723e+02 1.671666369e+02 1.671666369e+02 6.596418828e+01 6.596418828e+01 2.135771002e+02 2.135771002e+02 1.46 9.948358920e+01 9.948358920e+01 1.547119276e+02 1.547119276e+02 6.049977849e+01 6.049977849e+01 1.976621270e+02 1.976621270e+02 1.48 9.157619011e+01 9.157619011e+01 1.430764861e+02 1.430764861e+02 5.541399682e+01 5.541399682e+01 1.828143742e+02 1.828143742e+02 1.50 8.420724084e+01 8.420724084e+01 1.322098643e+02 1.322098643e+02 5.068245261e+01 5.068245261e+01 1.689661030e+02 1.689661030e+02 1.52 7.734276787e+01 7.734276787e+01 1.220645752e+02 1.220645752e+02 4.628229781e+01 4.628229781e+01 1.560537112e+02 1.560537112e+02 1.54 7.095083414e+01 7.095083414e+01 1.125959268e+02 1.125959268e+02 4.219212497e+01 4.219212497e+01 1.440174881e+02 1.440174881e+02 1.56 6.500142176e+01 6.500142176e+01 1.037618638e+02 1.037618638e+02 3.839187285e+01 3.839187285e+01 1.328013846e+02 1.328013846e+02 1.58 5.946632126e+01 5.946632126e+01 9.552281866e+01 9.552281866e+01 3.486273898e+01 3.486273898e+01 1.223527951e+02 1.223527951e+02 1.60 5.431901799e+01 5.431901799e+01 8.784157039e+01 8.784157039e+01 3.158709852e+01 3.158709852e+01 1.126223535e+02 1.126223535e+02 1.62 4.953458136e+01 4.953458136e+01 8.068311128e+01 8.068311128e+01 2.854842898e+01 2.854842898e+01 1.035637397e+02 1.035637397e+02 1.64 4.508959819e+01 4.508959819e+01 7.401452066e+01 7.401452066e+01 2.573124011e+01 2.573124011e+01 9.513349831e+01 9.513349831e+01 1.66 4.096208806e+01 4.096208806e+01 6.780484574e+01 6.780484574e+01 2.312100881e+01 2.312100881e+01 8.729086688e+01 8.729086688e+01 1.68 3.713141855e+01 3.713141855e+01 6.202498894e+01 6.202498894e+01 2.070411842e+01 2.070411842e+01 7.999761501e+01 7.999761501e+01 1.70 3.357822544e+01 3.357822544e+01 5.664760142e+01 5.664760142e+01 1.846780213e+01 1.846780213e+01 7.321789229e+01 7.321789229e+01 1.72 3.028433758e+01 3.028433758e+01 5.164698249e+01 5.164698249e+01 1.640009019e+01 1.640009019e+01 6.691808516e+01 6.691808516e+01 1.74 2.723270604e+01 2.723270604e+01 4.699898455e+01 4.699898455e+01 1.448976061e+01 1.448976061e+01 6.106668227e+01 6.106668227e+01 1.76 2.440733748e+01 2.440733748e+01 4.268092333e+01 4.268092333e+01 1.272629309e+01 1.272629309e+01 5.563414751e+01 5.563414751e+01 1.78 2.179323137e+01 2.179323137e+01 3.867149311e+01 3.867149311e+01 1.109982590e+01 1.109982590e+01 5.059280065e+01 5.059280065e+01 1.80 1.937632082e+01 1.937632082e+01 3.495068659e+01 3.495068659e+01 9.601115571e+00 9.601115571e+00 4.591670488e+01 4.591670488e+01 1.82 1.714341688e+01 1.714341688e+01 3.149971935e+01 3.149971935e+01 8.221499129e+00 8.221499129e+00 4.158156092e+01 4.158156092e+01 1.84 1.508215610e+01 1.508215610e+01 2.830095841e+01 2.830095841e+01 6.952858672e+00 6.952858672e+00 3.756460748e+01 3.756460748e+01 1.86 1.318095108e+01 1.318095108e+01 2.533785487e+01 2.533785487e+01 5.787588213e+00 5.787588213e+00 3.384452746e+01 3.384452746e+01 1.88 1.142894395e+01 1.142894395e+01 2.259488031e+01 2.259488031e+01 4.718562541e+00 4.718562541e+00 3.040135978e+01 3.040135978e+01 1.90 9.815962542e+00 9.815962542e+00 2.005746676e+01 2.005746676e+01 3.739108014e+00 3.739108014e+00 2.721641633e+01 2.721641633e+01 1.92 8.332479113e+00 8.332479113e+00 1.771195005e+01 1.771195005e+01 2.842975135e+00 2.842975135e+00 2.427220395e+01 2.427220395e+01 1.94 6.969571459e+00 6.969571459e+00 1.554551641e+01 1.554551641e+01 2.024312797e+00 2.024312797e+00 2.155235096e+01 2.155235096e+01 1.96 5.718886325e+00 5.718886325e+00 1.354615204e+01 1.354615204e+01 1.277644087e+00 1.277644087e+00 1.904153806e+01 1.904153806e+01 1.98 4.572604928e+00 4.572604928e+00 1.170259555e+01 1.170259555e+01 5.978435461e-01 5.978435461e-01 1.672543340e+01 1.672543340e+01 2.00 3.523410511e+00 3.523410511e+00 1.000429318e+01 1.000429318e+01 -1.988420164e-02 -1.988420164e-02 1.459063146e+01 1.459063146e+01 2.02 2.564457784e+00 2.564457784e+00 8.441356461e+00 8.441356461e+00 -5.800245459e-01 -5.800245459e-01 1.262459566e+01 1.262459566e+01 2.04 1.689344165e+00 1.689344165e+00 7.004522417e+00 7.004522417e+00 -1.086771785e+00 -1.086771785e+00 1.081560430e+01 1.081560430e+01 2.06 8.920826984e-01 8.920826984e-01 5.685115947e+00 5.685115947e+00 -1.544046896e+00 -1.544046896e+00 9.152699866e+00 9.152699866e+00 2.08 1.670765742e-01 1.670765742e-01 4.475014442e+00 4.475014442e+00 -1.955514252e+00 -1.955514252e+00 7.625641290e+00 7.625641290e+00 2.10 -4.909048601e-01 -4.909048601e-01 3.366614402e+00 3.366614402e+00 -2.324597342e+00 -2.324597342e+00 6.224859131e+00 6.224859131e+00 2.12 -1.086748671e+00 -1.086748671e+00 2.352800003e+00 2.352800003e+00 -2.654493564e+00 -2.654493564e+00 4.941413457e+00 4.941413457e+00 2.14 -1.625019578e+00 -1.625019578e+00 1.426913472e+00 1.426913472e+00 -2.948188136e+00 -2.948188136e+00 3.766954261e+00 3.766954261e+00 2.16 -2.109979938e+00 -2.109979938e+00 5.827271849e-01 5.827271849e-01 -3.208467183e+00 -3.208467183e+00 2.693684292e+00 2.693684292e+00 2.18 -2.545608542e+00 -2.545608542e+00 -1.855826062e-01 -1.855826062e-01 -3.437930052e+00 -3.437930052e+00 1.714324128e+00 1.714324128e+00 2.20 -2.935618299e+00 -2.935618299e+00 -8.834605193e-01 -8.834605193e-01 -3.639000888e+00 -3.639000888e+00 8.220793893e-01 8.220793893e-01 2.22 -3.283472869e+00 -3.283472869e+00 -1.515995338e+00 -1.515995338e+00 -3.813939524e+00 -3.813939524e+00 1.060994142e-02 1.060994142e-02 2.24 -3.592402298e+00 -3.592402298e+00 -2.087941939e+00 -2.087941939e+00 -3.964851725e+00 -3.964851725e+00 -7.259990170e-01 -7.259990170e-01 2.26 -3.865417726e+00 -3.865417726e+00 -2.603741936e+00 -2.603741936e+00 -4.093698808e+00 -4.093698808e+00 -1.393264096e+00 -1.393264096e+00 2.28 -4.105325210e+00 -4.105325210e+00 -3.067543099e+00 -3.067543099e+00 -4.202306702e+00 -4.202306702e+00 -1.996329191e+00 -1.996329191e+00 2.30 -4.314738717e+00 -4.314738717e+00 -3.483217632e+00 -3.483217632e+00 -4.292373571e+00 -4.292373571e+00 -2.539989392e+00 -2.539989392e+00 2.32 -4.496092339e+00 -4.496092339e+00 -3.854379364e+00 -3.854379364e+00 -4.356325892e+00 -4.356325892e+00 -3.028713415e+00 -3.028713415e+00 2.34 -4.651651767e+00 -4.651651767e+00 -4.184399920e+00 -4.184399920e+00 -4.328156808e+00 -4.328156808e+00 -3.466664657e+00 -3.466664657e+00 2.36 -4.783525073e+00 -4.783525073e+00 -4.476423928e+00 -4.476423928e+00 -4.326586460e+00 -4.326586460e+00 -3.857720940e+00 -3.857720940e+00 2.38 -4.893672838e+00 -4.893672838e+00 -4.733383319e+00 -4.733383319e+00 -4.359308822e+00 -4.359308822e+00 -4.205493032e+00 -4.205493032e+00 2.40 -4.983917666e+00 -4.983917666e+00 -4.958010766e+00 -4.958010766e+00 -4.380456309e+00 -4.380456309e+00 -4.513342015e+00 -4.513342015e+00 2.42 -5.055953113e+00 -5.055953113e+00 -5.152852324e+00 -5.152852324e+00 -4.391105188e+00 -4.391105188e+00 -4.784395574e+00 -4.784395574e+00 2.44 -5.111352075e+00 -5.111352075e+00 -5.320279298e+00 -5.320279298e+00 -4.392252678e+00 -4.392252678e+00 -5.021563263e+00 -5.021563263e+00 2.46 -5.151574661e+00 -5.151574661e+00 -5.462499404e+00 -5.462499404e+00 -4.384822085e+00 -4.384822085e+00 -5.227550818e+00 -5.227550818e+00 2.48 -5.177975578e+00 -5.177975578e+00 -5.581567248e+00 -5.581567248e+00 -4.369667593e+00 -4.369667593e+00 -5.404873571e+00 -5.404873571e+00 2.50 -5.191811066e+00 -5.191811066e+00 -5.679394171e+00 -5.679394171e+00 -4.347578759e+00 -4.347578759e+00 -5.555869020e+00 -5.555869020e+00 2.52 -5.194245400e+00 -5.194245400e+00 -5.757757493e+00 -5.757757493e+00 -4.319284707e+00 -4.319284707e+00 -5.682708606e+00 -5.682708606e+00 2.54 -5.186356988e+00 -5.186356988e+00 -5.818309193e+00 -5.818309193e+00 -4.285458046e+00 -4.285458046e+00 -5.787408743e+00 -5.787408743e+00 2.56 -5.168403051e+00 -5.168403051e+00 -5.862584057e+00 -5.862584057e+00 -4.246718530e+00 -4.246718530e+00 -5.871841149e+00 -5.871841149e+00 2.58 -5.132658800e+00 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