# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 # composition = Mn3Ni # 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 1.766316297e+03 nan nan 0.92 1.599672850e+03 nan nan 0.94 1.448563879e+03 nan nan 0.96 1.311263478e+03 nan nan 0.98 1.186234064e+03 nan nan 1.00 1.072152106e+03 1.627662466e+03 1.870911828e+03 1.02 9.678234098e+02 1.487216870e+03 1.714077988e+03 1.04 8.721476940e+02 1.358367656e+03 1.570410160e+03 1.06 7.842056609e+02 1.239798955e+03 1.438556592e+03 1.08 7.031685011e+02 1.130549322e+03 1.317287132e+03 1.10 6.282722870e+02 1.029737861e+03 1.205563936e+03 1.12 5.589051983e+02 9.365933206e+02 1.102378463e+03 1.14 4.945681303e+02 8.504102875e+02 1.006846795e+03 1.16 4.348918326e+02 7.705394432e+02 9.181885643e+02 1.18 3.795850312e+02 6.963965559e+02 8.357527117e+02 1.20 3.283581092e+02 6.274765729e+02 7.590539701e+02 1.22 2.809127133e+02 5.633384378e+02 6.876865207e+02 1.24 2.383251746e+02 5.035594244e+02 6.213021078e+02 1.26 2.028878738e+02 4.478476341e+02 5.595183686e+02 1.28 1.732615519e+02 3.959745750e+02 5.019909717e+02 1.30 1.483088408e+02 3.476588364e+02 4.484426176e+02 1.32 1.271539470e+02 3.026326045e+02 3.985723539e+02 1.34 1.091039905e+02 2.607143874e+02 3.520934874e+02 1.36 9.359993189e+01 2.241762964e+02 3.087625114e+02 1.38 8.020163440e+01 1.933220767e+02 2.683664437e+02 1.40 6.856701548e+01 1.671184216e+02 2.320734869e+02 1.42 5.843438364e+01 1.447578708e+02 2.012749279e+02 1.44 4.961322211e+01 1.255840159e+02 1.749141165e+02 1.46 4.195056911e+01 1.090508665e+02 1.521611149e+02 1.48 3.531585175e+01 9.470134531e+01 1.324034255e+02 1.50 2.959194508e+01 8.216882550e+01 1.151659754e+02 1.52 2.467820107e+01 7.116723563e+01 1.000680114e+02 1.54 2.048328130e+01 6.147157744e+01 8.680189830e+01 1.56 1.692410031e+01 5.291963255e+01 7.511870343e+01 1.58 1.391578071e+01 4.538290437e+01 6.482432482e+01 1.60 1.137463826e+01 3.874816662e+01 5.575891141e+01 1.62 9.221042241e+00 3.291361663e+01 4.778708681e+01 1.64 7.378035369e+00 2.779339950e+01 4.079500283e+01 1.66 5.782856517e+00 2.331101157e+01 3.467025259e+01 1.68 4.400979246e+00 1.939808288e+01 2.930556062e+01 1.70 3.205952157e+00 1.599478713e+01 2.460107820e+01 1.72 2.174163690e+00 1.304483762e+01 2.046892155e+01 1.74 1.287964170e+00 1.049149222e+01 1.684449736e+01 1.76 5.325225193e-01 8.289020013e+00 1.367859504e+01 1.78 -1.106634431e-01 6.404939583e+00 1.092831787e+01 1.80 -6.599229541e-01 4.807795186e+00 8.561130167e+00 1.82 -1.126311518e+00 3.467891940e+00 6.549910396e+00 1.84 -1.517850204e+00 2.357682802e+00 4.863463406e+00 1.86 -1.844401528e+00 1.448903656e+00 3.467098401e+00 1.88 -2.112069395e+00 7.140360459e-01 2.326240624e+00 1.90 -2.326338044e+00 1.275760983e-01 1.404487223e+00 1.92 -2.492604883e+00 -3.356329652e-01 6.630903643e-01 1.94 -2.614255620e+00 -7.028151123e-01 6.935429103e-02 1.96 -2.695307383e+00 -9.993756656e-01 -4.051339135e-01 1.98 -2.746215034e+00 -1.250268069e+00 -7.881135884e-01 2.00 -2.778323714e+00 -1.479395281e+00 -1.106982762e+00 2.02 -2.802468521e+00 -1.702114276e+00 -1.383748442e+00 2.04 -2.828272248e+00 -1.918373554e+00 -1.623452359e+00 2.06 -2.862462179e+00 -2.125045254e+00 -1.827030796e+00 2.08 -2.903904389e+00 -2.318819061e+00 -1.995826548e+00 2.10 -2.949926071e+00 -2.496651041e+00 -2.131153243e+00 2.12 -2.997594078e+00 -2.657764612e+00 -2.237292352e+00 2.14 -3.042919009e+00 -2.801482940e+00 -2.322906057e+00 2.16 -3.082452701e+00 -2.926220211e+00 -2.396879851e+00 2.18 -3.115425285e+00 -3.030463508e+00 -2.467976573e+00 2.20 -3.141566031e+00 -3.113387064e+00 -2.543751255e+00 2.22 -3.160608409e+00 -3.174410165e+00 -2.628527068e+00 2.24 -3.172297335e+00 -3.213790288e+00 -2.720052669e+00 2.26 -3.176374903e+00 -3.235147404e+00 -2.814264181e+00 2.28 -3.172575730e+00 -3.242869134e+00 -2.907057303e+00 2.30 -3.160631814e+00 -3.241305943e+00 -2.994357283e+00 2.32 -3.140419062e+00 -3.234844174e+00 -3.072401112e+00 2.34 -3.112251781e+00 -3.227874712e+00 -3.139791523e+00 2.36 -3.076570120e+00 -3.223038871e+00 -3.196759186e+00 2.38 -3.034350410e+00 -3.219508934e+00 -3.243544644e+00 2.40 -2.986946852e+00 -3.215828733e+00 -3.280294350e+00 2.42 -2.935715925e+00 -3.210505439e+00 -3.307627330e+00 2.44 -2.882007179e+00 -3.202057290e+00 -3.326775834e+00 2.46 -2.827089781e+00 -3.189037777e+00 -3.338570951e+00 2.48 -2.772158119e+00 -3.170999196e+00 -3.343362103e+00 2.50 -2.718406437e+00 -3.148448709e+00 -3.341477080e+00 2.52 -2.666743210e+00 -3.122058777e+00 -3.333139723e+00 2.54 -2.616896169e+00 -3.092430590e+00 -3.318168786e+00 2.56 -2.568284890e+00 -3.060108522e+00 -3.296280710e+00 2.58 -2.520329943e+00 -3.025637837e+00 -3.267350807e+00 2.60 -2.472452458e+00 -2.989561933e+00 -3.232311751e+00 2.62 -2.424073805e+00 -2.952397318e+00 -3.192483904e+00 2.64 -2.374617753e+00 -2.914646182e+00 -3.149077538e+00 2.66 -2.323539146e+00 -2.876805767e+00 -3.103329851e+00 2.68 -2.270695802e+00 -2.839082913e+00 -3.056529700e+00 2.70 -2.216574246e+00 -2.801218695e+00 -3.010000382e+00 2.72 -2.161736921e+00 -2.762908138e+00 -2.964592095e+00 2.74 -2.106731051e+00 -2.723828327e+00 -2.919995183e+00 2.76 -2.052048897e+00 -2.683616008e+00 -2.875630867e+00 2.78 -1.997981288e+00 -2.641904664e+00 -2.830883067e+00 2.80 -1.944703314e+00 -2.598333123e+00 -2.785150041e+00 2.82 -1.892360707e+00 -2.552550554e+00 -2.737847716e+00 2.84 -1.840613592e+00 -2.504355650e+00 -2.688393052e+00 2.86 -1.788810178e+00 -2.453807996e+00 -2.636548643e+00 2.88 -1.736296959e+00 -2.400986658e+00 -2.582366806e+00 2.90 -1.682461516e+00 -2.346073896e+00 -2.526073593e+00 2.92 -1.626770415e+00 -2.289466411e+00 -2.468215000e+00 2.94 -1.568698802e+00 -2.231591256e+00 -2.409374802e+00 2.96 -1.507722629e+00 -2.172880236e+00 -2.350137836e+00 2.98 -1.443567169e+00 -2.113772013e+00 -2.291089858e+00 3.00 -1.376916423e+00 -2.054718023e+00 -2.232816414e+00 3.02 -1.308685783e+00 -1.996035496e+00 -2.175894507e+00 3.04 -1.239777856e+00 -1.938013724e+00 -2.120896664e+00 3.06 -1.171089788e+00 -1.880945201e+00 -2.068396576e+00 3.08 -1.103534030e+00 -1.825058684e+00 -2.018874729e+00 3.10 -1.038127300e+00 -1.770152682e+00 -1.972173002e+00 3.12 -9.760140905e-01 -1.715813125e+00 -1.927825214e+00 3.14 -9.177966196e-01 -1.661619922e+00 -1.885364812e+00 3.16 -8.631950153e-01 -1.607261120e+00 -1.844320857e+00 3.18 -8.117793248e-01 -1.552820613e+00 -1.804209389e+00 3.20 -7.630553261e-01 -1.498468824e+00 -1.764537389e+00 3.22 -7.165176375e-01 -1.444372266e+00 -1.724812257e+00 3.24 -6.716829913e-01 -1.390705060e+00 -1.684547297e+00 3.26 -6.280900855e-01 -1.337684328e+00 -1.643273296e+00 3.28 -5.853749949e-01 -1.285736453e+00 -1.600793958e+00 3.30 -5.436038053e-01 -1.235474217e+00 -1.557184767e+00 3.32 -5.030542032e-01 -1.187360701e+00 -1.512534086e+00 3.34 -4.637907708e-01 -1.141411806e+00 -1.466931397e+00 3.36 -4.268996719e-01 -1.097441695e+00 -1.420467296e+00 3.38 -3.945173621e-01 -1.055184986e+00 -1.373233494e+00 3.40 -3.603767484e-01 -1.014337831e+00 -1.325322826e+00 3.42 -3.225458613e-01 -9.746010295e-01 -1.276829239e+00 3.44 -2.864127256e-01 -9.357017030e-01 -1.227855669e+00 3.46 -2.562423222e-01 -8.973871231e-01 -1.178533543e+00 3.48 -2.326356686e-01 -8.592884605e-01 -1.128810657e+00 3.50 -2.147456016e-01 -8.211867870e-01 -1.078589258e+00 3.52 -2.013524632e-01 -7.829489252e-01 -1.027773672e+00 3.54 -1.912670847e-01 -7.444431508e-01 -9.762691521e-01 3.56 -1.834099180e-01 -7.055383088e-01 -9.239816410e-01 3.58 -1.767724911e-01 -6.661040630e-01 -8.708173905e-01 3.60 -1.705512042e-01 -6.260142536e-01 -8.166826302e-01 3.62 -1.644568258e-01 -5.851903313e-01 -7.614827718e-01 3.64 -1.583062876e-01 -5.436276518e-01 -7.051766360e-01 3.66 -1.520353763e-01 -5.016408183e-01 -6.481956366e-01 3.68 -1.456369513e-01 -4.597138068e-01 -5.912111544e-01 3.70 -1.391109144e-01 -4.179774038e-01 -5.348878487e-01 3.72 -1.324611100e-01 -3.779065674e-01 -4.798747706e-01 3.74 -1.257814692e-01 -3.412021013e-01 -4.266983191e-01 3.76 -1.192315121e-01 -3.049933396e-01 -3.761482013e-01 3.78 -1.129692151e-01 -2.673377170e-01 -3.312035289e-01 3.80 -1.071101128e-01 -2.292025428e-01 -2.887711898e-01 3.82 -1.017507359e-01 -1.942975607e-01 -2.450809993e-01 3.84 -9.702807709e-02 -1.648193861e-01 -2.026074769e-01 3.86 -9.293702032e-02 -1.411285867e-01 -1.667804313e-01 3.88 -8.943902839e-02 -1.228451587e-01 -1.393116316e-01 3.90 -8.647844285e-02 -1.093192169e-01 -1.195911112e-01 3.92 -8.398859466e-02 -9.978086158e-02 -1.062221884e-01 3.94 -8.193872020e-02 -9.344952433e-02 -9.775992358e-02 3.96 -8.021692505e-02 -8.958001966e-02 -9.293099096e-02 3.98 -7.867678737e-02 -8.746697936e-02 -9.062425392e-02 4.00 -7.719633880e-02 -8.638387576e-02 -8.979881915e-02 4.02 -7.568377397e-02 -8.572129215e-02 -8.958189108e-02 4.04 -7.412033598e-02 -8.529482728e-02 -8.972121178e-02 4.06 -7.249755684e-02 -8.502903964e-02 -9.011973760e-02 4.08 -7.080619897e-02 -8.485122849e-02 -9.067936825e-02 4.10 -6.904198804e-02 -8.468840548e-02 -9.129751428e-02 4.12 -6.720449750e-02 -8.447342889e-02 -9.187721196e-02 4.14 -6.529618963e-02 -8.414130468e-02 -9.232232507e-02 4.16 -6.332163488e-02 -8.363613170e-02 -9.254857749e-02 4.18 -6.128687962e-02 -8.295187936e-02 -9.254522327e-02 4.20 -5.919772665e-02 -8.210124054e-02 -9.232873821e-02 4.22 -5.705023830e-02 -8.107006475e-02 -9.187503165e-02 4.24 -5.486550066e-02 -7.986590787e-02 -9.119842250e-02 4.26 -5.266747328e-02 -7.852278583e-02 -9.034052008e-02 4.28 -5.047543279e-02 -7.707335483e-02 -8.933735185e-02 4.30 -4.830470301e-02 -7.554523498e-02 -8.822028919e-02 4.32 -4.616727192e-02 -7.396179718e-02 -8.701683560e-02 4.34 -4.407231124e-02 -7.234281739e-02 -8.575129687e-02 4.36 -4.202661178e-02 -7.070501405e-02 -8.444534982e-02 4.38 -4.003494556e-02 -6.906262983e-02 -8.311874628e-02 4.40 -3.810036371e-02 -6.744950487e-02 -8.182231897e-02 4.42 -3.622443745e-02 -6.586445607e-02 -8.055600697e-02 4.44 -3.440744768e-02 -6.428390167e-02 -7.928780224e-02 4.46 -3.264852738e-02 -6.269037108e-02 -7.799656163e-02 4.48 -3.094575949e-02 -6.107122541e-02 -7.667013830e-02 4.50 -2.929623156e-02 -5.941761127e-02 -7.530379694e-02 4.52 -2.769604779e-02 -5.772187487e-02 -7.389611785e-02 4.54 -2.614029815e-02 -5.597173750e-02 -7.243960105e-02 4.56 -2.462298541e-02 -5.415615962e-02 -7.092797393e-02 4.58 -2.313691338e-02 -5.226853492e-02 -6.935814284e-02 4.60 -2.167354749e-02 -5.030934543e-02 -6.772952031e-02 4.62 -2.022287398e-02 -4.828998672e-02 -6.604346307e-02 4.64 -1.877331425e-02 -4.623651490e-02 -6.430280413e-02 4.66 -1.731180499e-02 -4.419040178e-02 -6.251146484e-02 4.68 -1.582424383e-02 -4.220268480e-02 -6.067413455e-02 4.70 -1.429663154e-02 -4.031871627e-02 -5.879302492e-02 4.72 -1.271739135e-02 -3.856180586e-02 -5.686601004e-02 4.74 -1.108141098e-02 -3.694151517e-02 -5.491105584e-02 4.76 -9.396069755e-03 -3.544350191e-02 -5.294517474e-02 4.78 -7.688441102e-03 -3.404000721e-02 -5.098237436e-02 4.80 -6.010712151e-03 -3.270221628e-02 -4.903408016e-02 4.82 -4.438499857e-03 -3.140789562e-02 -4.710949914e-02 4.84 -3.057142410e-03 -3.014397174e-02 -4.521593194e-02 4.86 -1.937399148e-03 -2.890602656e-02 -4.335903984e-02 4.88 -1.111705689e-03 -2.769538121e-02 -4.154307181e-02 4.90 -5.651331767e-04 -2.651403762e-02 -3.977105643e-02 4.92 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