# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = Mn3Pd # 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 2024-11-27 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 nan nan nan 1.06 -7.241725110e+03 nan nan 1.08 -6.381775742e+02 nan nan 1.10 -5.796093596e+02 nan nan 1.12 -5.252113270e+02 nan nan 1.14 -4.753070498e+02 nan nan 1.16 -4.298244590e+02 nan nan 1.18 -3.886199703e+02 -6.407530264e+02 -7.822376650e+03 1.20 -3.512270332e+02 -5.866137169e+02 -6.910273544e+02 1.22 -3.171885012e+02 -5.361528546e+02 -6.361160486e+02 1.24 -2.860693746e+02 -4.892905834e+02 -5.842291008e+02 1.26 -2.575087742e+02 -4.460384851e+02 -5.356969295e+02 1.28 -2.312453971e+02 -4.061306338e+02 -4.902618632e+02 1.30 -2.070442635e+02 -3.692976264e+02 -4.477192841e+02 1.32 -1.847664676e+02 -3.352895122e+02 -4.079693054e+02 1.34 -1.642741419e+02 -3.038083561e+02 -3.708992836e+02 1.36 -1.454619934e+02 -2.745614133e+02 -3.364085740e+02 1.38 -1.282447964e+02 -2.473468632e+02 -3.044083682e+02 1.40 -1.125202454e+02 -2.220820964e+02 -2.747988800e+02 1.42 -9.817156978e+01 -1.986752912e+02 -2.474718803e+02 1.44 -8.507410621e+01 -1.770607745e+02 -2.223172866e+02 1.46 -7.309773334e+01 -1.571848732e+02 -1.992112924e+02 1.48 -6.214917649e+01 -1.389653835e+02 -1.780274237e+02 1.50 -5.218984676e+01 -1.222864212e+02 -1.586444622e+02 1.52 -4.317147012e+01 -1.070320461e+02 -1.409253366e+02 1.54 -3.504881961e+01 -9.311560477e+01 -1.247194985e+02 1.56 -2.779206096e+01 -8.046843394e+01 -1.098931701e+02 1.58 -2.137102602e+01 -6.902839619e+01 -9.633468760e+01 1.60 -1.573984774e+01 -5.871583958e+01 -8.396986015e+01 1.62 -1.134831942e+01 -4.944359813e+01 -7.272761731e+01 1.64 -7.902497794e+00 -4.114295035e+01 -6.253776197e+01 1.66 -5.009616628e+00 -3.376618447e+01 -5.334354488e+01 1.68 -2.635725438e+00 -2.726796015e+01 -4.508877978e+01 1.70 -7.304199422e-01 -2.159119280e+01 -3.770428891e+01 1.72 7.591467286e-01 -1.666546055e+01 -3.110948625e+01 1.74 1.864685794e+00 -1.241241452e+01 -2.522718970e+01 1.76 2.631841836e+00 -9.037505500e+00 -1.999297077e+01 1.78 3.100523899e+00 -6.406710842e+00 -1.534786806e+01 1.80 3.311620429e+00 -4.389628396e+00 -1.123468587e+01 1.82 3.304536880e+00 -2.771131750e+00 -8.080268114e+00 1.84 3.115523291e+00 -1.465847145e+00 -5.702861803e+00 1.86 2.774022975e+00 -4.494670151e-01 -3.597991297e+00 1.88 2.303488229e+00 3.105766192e-01 -1.757649409e+00 1.90 1.727722480e+00 8.447278232e-01 -1.888683797e-01 1.92 1.074907589e+00 1.214692825e+00 1.102027700e+00 1.94 3.780771347e-01 1.470085087e+00 2.118864434e+00 1.96 -3.262648448e-01 1.633435747e+00 2.864515811e+00 1.98 -1.000676807e+00 1.707954154e+00 3.376452175e+00 2.00 -1.610960583e+00 1.690401895e+00 3.680005679e+00 2.02 -2.149663181e+00 1.579096066e+00 3.797289894e+00 2.04 -2.629509956e+00 1.377838083e+00 3.747371951e+00 2.06 -3.060408141e+00 1.094981858e+00 3.546765766e+00 2.08 -3.449186100e+00 7.413203081e-01 3.212011732e+00 2.10 -3.800093871e+00 3.286200648e-01 2.761472874e+00 2.12 -4.115882133e+00 -1.305742496e-01 2.215649102e+00 2.14 -4.398389646e+00 -6.228011462e-01 1.597053603e+00 2.16 -4.648716967e+00 -1.133370668e+00 9.301141535e-01 2.18 -4.867477377e+00 -1.646199947e+00 2.413671132e-01 2.20 -5.055389684e+00 -2.144133936e+00 -4.411054517e-01 2.22 -5.213583833e+00 -2.610119570e+00 -1.089287741e+00 2.24 -5.343456035e+00 -3.030111693e+00 -1.679455210e+00 2.26 -5.446199885e+00 -3.405670770e+00 -2.211369681e+00 2.28 -5.522674149e+00 -3.743315324e+00 -2.692646586e+00 2.30 -5.573496594e+00 -4.048340228e+00 -3.129610992e+00 2.32 -5.599359051e+00 -4.324765208e+00 -3.526974935e+00 2.34 -5.601191294e+00 -4.575648060e+00 -3.888064166e+00 2.36 -5.580065668e+00 -4.803308113e+00 -4.215256218e+00 2.38 -5.536786891e+00 -5.009390433e+00 -4.510430460e+00 2.40 -5.471544724e+00 -5.194670737e+00 -4.774949553e+00 2.42 -5.383970748e+00 -5.359122625e+00 -5.009613095e+00 2.44 -5.273571310e+00 -5.502235293e+00 -5.214556909e+00 2.46 -5.140450053e+00 -5.623278336e+00 -5.389236012e+00 2.48 -4.985873391e+00 -5.721408102e+00 -5.532645369e+00 2.50 -4.812261913e+00 -5.795617100e+00 -5.643970666e+00 2.52 -4.622509267e+00 -5.844619861e+00 -5.723483950e+00 2.54 -4.419186978e+00 -5.866898528e+00 -5.773175033e+00 2.56 -4.204172063e+00 -5.860977966e+00 -5.796395952e+00 2.58 -3.978687513e+00 -5.825831279e+00 -5.796842780e+00 2.60 -3.743536108e+00 -5.761247158e+00 -5.777607678e+00 2.62 -3.499305698e+00 -5.667937102e+00 -5.740881135e+00 2.64 -3.246467468e+00 -5.547365473e+00 -5.688096492e+00 2.66 -2.985385499e+00 -5.401526395e+00 -5.620251397e+00 2.68 -2.716308441e+00 -5.232654240e+00 -5.538220829e+00 2.70 -2.439309325e+00 -5.042918440e+00 -5.442905007e+00 2.72 -2.154182713e+00 -4.834192361e+00 -5.335199316e+00 2.74 -1.860214435e+00 -4.608025265e+00 -5.215878288e+00 2.76 -1.555644624e+00 -4.365729325e+00 -5.085481939e+00 2.78 -1.235423370e+00 -4.108498136e+00 -4.944309043e+00 2.80 -8.732008929e-01 -3.837477170e+00 -4.792496369e+00 2.82 -5.067974632e-01 -3.553792407e+00 -4.630103081e+00 2.84 -6.008364818e-01 -3.258529246e+00 -4.457186026e+00 2.86 -1.605794301e+00 -2.952620406e+00 -4.273817751e+00 2.88 -3.821414279e+00 -2.636569304e+00 -4.080090137e+00 2.90 -7.422085154e+00 -2.309861687e+00 -3.876118597e+00 2.92 -1.242098345e+01 -1.969609887e+00 -3.662083119e+00 2.94 -1.871006600e+01 -1.605770045e+00 -3.438353914e+00 2.96 -2.612313650e+01 -1.157661069e+00 -3.205600789e+00 2.98 -3.444443852e+01 -1.093357830e+00 -2.964833924e+00 3.00 -4.341503675e+01 -3.210017027e+00 -2.717301302e+00 3.02 -5.274404765e+01 -8.669376235e+00 -2.464261495e+00 3.04 -6.212285342e+01 -1.786297209e+01 -2.206740131e+00 3.06 -7.124076715e+01 -3.060880934e+01 -1.945360562e+00 3.08 -7.980131262e+01 -4.633004386e+01 -1.680245649e+00 3.10 -8.753502048e+01 -6.421132411e+01 -1.410862935e+00 3.12 -9.421173625e+01 -8.332672709e+01 -1.135647587e+00 3.14 -9.964899144e+01 -1.027417909e+02 -8.508654186e-01 3.16 -1.037169764e+02 -1.215866835e+02 -5.471667865e-01 3.18 -1.063402473e+02 -1.391012424e+02 -1.632631028e-01 3.20 -1.074927888e+02 -1.546643820e+02 -1.552655068e-01 3.22 -1.071898894e+02 -1.678110643e+02 -1.450393585e+00 3.24 -1.054766211e+02 -1.782269277e+02 -4.762826912e+00 3.26 -1.024159469e+02 -1.857357883e+02 -1.052494904e+01 3.28 -9.808353458e+01 -1.902906518e+02 -1.887586073e+01 3.30 -9.257256326e+01 -1.919565606e+02 -2.966181401e+01 3.32 -8.600994902e+01 -1.908896406e+02 -4.245291459e+01 3.34 -7.857535982e+01 -1.873171307e+02 -5.660663343e+01 3.36 -7.050923341e+01 -1.815170922e+02 -7.137834357e+01 3.38 -6.209858290e+01 -1.738013685e+02 -8.604415375e+01 3.40 -5.364525463e+01 -1.644999315e+02 -9.998977146e+01 3.42 -4.543060233e+01 -1.539480429e+02 -1.127443126e+02 3.44 -3.768918154e+01 -1.424766946e+02 -1.239717420e+02 3.46 -3.059704506e+01 -1.304033112e+02 -1.334416386e+02 3.48 -2.427150659e+01 -1.180250257e+02 -1.410033048e+02 3.50 -1.877724864e+01 -1.056118700e+02 -1.465670165e+02 3.52 -1.413249770e+01 -9.340251291e+01 -1.500960021e+02 3.54 -1.031883860e+01 -8.160172348e+01 -1.516116550e+02 3.56 -7.289272894e+00 -7.037962439e+01 -1.511954314e+02 3.58 -4.976733728e+00 -5.987260596e+01 -1.489789349e+02 3.60 -3.299403519e+00 -5.018463515e+01 -1.451322600e+02 3.62 -2.164600825e+00 -4.138902576e+01 -1.398532696e+02 3.64 -1.473851645e+00 -3.353009675e+01 -1.333567788e+02 3.66 -1.127744652e+00 -2.662544139e+01 -1.258660547e+02 3.68 -1.030088948e+00 -2.066814566e+01 -1.176045004e+02 3.70 -1.091379404e+00 -1.562959537e+01 -1.087898625e+02 3.72 -1.231469410e+00 -1.146237702e+01 -9.962841026e+01 3.74 -1.382913741e+00 -8.103706040e+00 -9.031161456e+01 3.76 -1.511078067e+00 -5.478872231e+00 -8.101339131e+01 3.78 -1.613427357e+00 -3.504645828e+00 -7.188813992e+01 3.80 -1.704537772e+00 -2.092627456e+00 -6.306955691e+01 3.82 -1.788190514e+00 -1.152380280e+00 -5.467048928e+01 3.84 -1.863742925e+00 -5.932579606e-01 -4.678265246e+01 3.86 -1.932458051e+00 -3.273360903e-01 -3.947729575e+01 3.88 -1.995227032e+00 -2.715402524e-01 -3.280597057e+01 3.90 -2.052205897e+00 -3.510640450e-01 -2.680196399e+01 3.92 -2.103499105e+00 -5.020189851e-01 -2.148173913e+01 3.94 -2.149195771e+00 -6.718035968e-01 -1.684656473e+01 3.96 -2.189318633e+00 -8.263823774e-01 -1.288408243e+01 3.98 -2.223901531e+00 -9.553954814e-01 -9.569868670e+00 4.00 -2.253021378e+00 -1.064429072e+00 -6.868678295e+00 4.02 -2.276800420e+00 -1.163295847e+00 -4.736066954e+00 4.04 -2.295392139e+00 -1.254878128e+00 -3.119688855e+00 4.06 -2.308979775e+00 -1.339577507e+00 -1.960808522e+00 4.08 -2.317756783e+00 -1.418716445e+00 -1.195129787e+00 4.10 -2.321917804e+00 -1.493848524e+00 -7.544783903e-01 4.12 -2.321654915e+00 -1.565744618e+00 -5.683411948e-01 4.14 -2.317161818e+00 -1.634561303e+00 -5.650572991e-01 4.16 -2.308631743e+00 -1.700233459e+00 -6.739225779e-01 4.18 -2.296260026e+00 -1.762451596e+00 -8.270831571e-01 4.20 -2.280243977e+00 -1.820862297e+00 -9.726092759e-01 4.22 -2.260781429e+00 -1.875221659e+00 -1.093031318e+00 4.24 -2.238071836e+00 -1.925468793e+00 -1.199623422e+00 4.26 -2.212317172e+00 -1.971611552e+00 -1.301317414e+00 4.28 -2.183719038e+00 -2.013699105e+00 -1.396736735e+00 4.30 -2.152479675e+00 -2.051798976e+00 -1.486457283e+00 4.32 -2.118802853e+00 -2.085999787e+00 -1.571439835e+00 4.34 -2.082889724e+00 -2.116395582e+00 -1.651825287e+00 4.36 -2.044940044e+00 -2.143086819e+00 -1.727729059e+00 4.38 -2.005153451e+00 -2.166174315e+00 -1.799302411e+00 4.40 -1.963726005e+00 -2.185759382e+00 -1.866620085e+00 4.42 -1.920848822e+00 -2.201944153e+00 -1.929722731e+00 4.44 -1.876710542e+00 -2.214829417e+00 -1.988637747e+00 4.46 -1.831494347e+00 -2.224517734e+00 -2.043385094e+00 4.48 -1.785377618e+00 -2.231113376e+00 -2.093981596e+00 4.50 -1.738529812e+00 -2.234720284e+00 -2.140438672e+00 4.52 -1.691115542e+00 -2.235444427e+00 -2.182774651e+00 4.54 -1.643291996e+00 -2.233393264e+00 -2.221019706e+00 4.56 -1.595206450e+00 -2.228673166e+00 -2.255214884e+00 4.58 -1.546998446e+00 -2.221392970e+00 -2.285423266e+00 4.60 -1.498798282e+00 -2.211659288e+00 -2.311727268e+00 4.62 -1.450725954e+00 -2.199580694e+00 -2.334237533e+00 4.64 -1.402891980e+00 -2.185265153e+00 -2.353088163e+00 4.66 -1.355397798e+00 -2.168819647e+00 -2.368429680e+00 4.68 -1.308334676e+00 -2.150351256e+00 -2.380422046e+00 4.70 -1.261786691e+00 -2.129965064e+00 -2.389218575e+00 4.72 -1.215829825e+00 -2.107766081e+00 -2.394954201e+00 4.74 -1.170532247e+00 -2.083855881e+00 -2.397734089e+00 4.76 -1.125956158e+00 -2.058335860e+00 -2.397631402e+00 4.78 -1.082153708e+00 -2.031305911e+00 -2.394689270e+00 4.80 -1.039170473e+00 -2.002861094e+00 -2.388926800e+00 4.82 -9.970426164e-01 -1.973096416e+00 -2.380353176e+00 4.84 -9.557999831e-01 -1.942103126e+00 -2.368975691e+00 4.86 -9.154703562e-01 -1.909970107e+00 -2.354810570e+00 4.88 -8.760722333e-01 -1.876783115e+00 -2.337884431e+00 4.90 -8.376230026e-01 -1.842625625e+00 -2.318240062e+00 4.92 -8.001354934e-01 -1.807577309e+00 -2.295936161e+00 4.94 -7.636133800e-01 -1.771715504e+00 -2.271045642e+00 4.96 -7.280541064e-01 -1.735113430e+00 -2.243652355e+00 4.98 -6.934602094e-01 -1.697842353e+00 -2.213851466e+00 5.00 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