# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Mn-Ni # implementation = 2017--Choi-W-M--Mn-Ni--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 2022-05-24 r Mn Mn Mn Ni Ni Ni 0.02 4.813139671e+02 7.503931282e+02 1.192811351e+03 0.04 4.544540812e+02 7.057821797e+02 1.123164102e+03 0.06 4.292684658e+02 6.637477922e+02 1.057435218e+03 0.08 4.056059493e+02 6.241522558e+02 9.954101019e+02 0.10 3.833373561e+02 5.868645413e+02 9.368856441e+02 0.12 3.623513931e+02 5.517599179e+02 8.816696208e+02 0.14 3.425513550e+02 5.187196000e+02 8.295801227e+02 0.16 3.238524890e+02 4.876304241e+02 7.804450126e+02 0.18 3.061798828e+02 4.583845556e+02 7.341014113e+02 0.20 2.894667721e+02 4.308792222e+02 6.903952094e+02 0.22 2.736531834e+02 4.050164762e+02 6.491806056e+02 0.24 2.586848416e+02 3.807029789e+02 6.103196675e+02 0.26 2.445122925e+02 3.578498107e+02 5.736819166e+02 0.28 2.310901931e+02 3.363722984e+02 5.391439329e+02 0.30 2.183767382e+02 3.161898627e+02 5.065889821e+02 0.32 2.063331942e+02 2.972258786e+02 4.759066609e+02 0.34 1.949235189e+02 2.794075485e+02 4.469925608e+02 0.36 1.841140494e+02 2.626657844e+02 4.197479499e+02 0.38 1.738732455e+02 2.469350964e+02 3.940794710e+02 0.40 1.641714757e+02 2.321534845e+02 3.698988555e+02 0.42 1.549808388e+02 2.182623336e+02 3.471226517e+02 0.44 1.462750130e+02 2.052063067e+02 3.256719686e+02 0.46 1.380291277e+02 1.929332382e+02 3.054722316e+02 0.48 1.302196532e+02 1.813940235e+02 2.864529518e+02 0.50 1.228243054e+02 1.705425061e+02 2.685475076e+02 0.52 1.158219612e+02 1.603353615e+02 2.516929370e+02 0.54 1.091925851e+02 1.507319770e+02 2.358297413e+02 0.56 1.029171628e+02 1.416943294e+02 2.209016993e+02 0.58 9.697764130e+01 1.331868601e+02 2.068556905e+02 0.60 9.135687494e+01 1.251763487e+02 1.936415286e+02 0.62 8.603857575e+01 1.176317861e+02 1.812118031e+02 0.64 8.100726779e+01 1.105242477e+02 1.695217293e+02 0.66 7.624824480e+01 1.038267684e+02 1.585290067e+02 0.68 7.174753079e+01 9.751421975e+01 1.481936841e+02 0.70 6.749184321e+01 9.156318967e+01 1.384780329e+02 0.72 6.346855828e+01 8.595186680e+01 1.293464261e+02 0.74 5.966567848e+01 8.065992897e+01 1.207652241e+02 0.76 5.607180171e+01 7.566843673e+01 1.127026669e+02 0.78 5.267609229e+01 7.095973239e+01 1.051287717e+02 0.80 4.946825328e+01 6.651734470e+01 9.801523556e+01 0.82 4.643850045e+01 6.232589932e+01 9.133534437e+01 0.84 4.357753732e+01 5.837103533e+01 8.506388543e+01 0.86 4.087653163e+01 5.463932737e+01 7.917706550e+01 0.88 3.832709286e+01 5.111821370e+01 7.365243297e+01 0.90 3.592125082e+01 4.779592962e+01 6.846880414e+01 0.92 3.365143533e+01 4.466144636e+01 6.360619366e+01 0.94 3.151045684e+01 4.170441482e+01 5.904574843e+01 0.96 2.949148798e+01 3.891511419e+01 5.476968530e+01 0.98 2.758804592e+01 3.628440490e+01 5.076123196e+01 1.00 2.579397569e+01 3.380368569e+01 4.700457111e+01 1.02 2.410343417e+01 3.146485452e+01 4.348478755e+01 1.04 2.251087491e+01 2.926027282e+01 4.018781824e+01 1.06 2.101103361e+01 2.718273307e+01 3.710040495e+01 1.08 1.959891433e+01 2.522542918e+01 3.421004952e+01 1.10 1.826977633e+01 2.338192946e+01 3.150497162e+01 1.12 1.701912154e+01 2.164615203e+01 2.897406860e+01 1.14 1.584268259e+01 2.001234234e+01 2.660687778e+01 1.16 1.473641144e+01 1.847505258e+01 2.439354057e+01 1.18 1.369646848e+01 1.702912283e+01 2.232476870e+01 1.20 1.271921222e+01 1.566966380e+01 2.039181218e+01 1.22 1.180118937e+01 1.439204090e+01 1.858642909e+01 1.24 1.093912541e+01 1.319185961e+01 1.690085698e+01 1.26 1.012991554e+01 1.206495191e+01 1.532778584e+01 1.28 9.370616135e+00 1.100736374e+01 1.386033259e+01 1.30 8.658436436e+00 1.001534340e+01 1.249201690e+01 1.32 7.990730700e+00 9.085330699e+00 1.121673844e+01 1.34 7.364990641e+00 8.213946854e+00 1.002875525e+01 1.36 6.778838227e+00 7.397985074e+00 8.922663444e+00 1.38 6.230018762e+00 6.634401705e+00 7.893377924e+00 1.40 5.716394301e+00 5.920307949e+00 6.936114239e+00 1.42 5.235937345e+00 5.252962063e+00 6.046371389e+00 1.44 4.786724852e+00 4.629762014e+00 5.219915626e+00 1.46 4.366932534e+00 4.048238558e+00 4.452765132e+00 1.48 3.974829460e+00 3.506048699e+00 3.741175553e+00 1.50 3.608772961e+00 3.000969508e+00 3.081626353e+00 1.52 3.267203834e+00 2.530892273e+00 2.470807901e+00 1.54 2.948641857e+00 2.093816963e+00 1.905609318e+00 1.56 2.651681594e+00 1.687846971e+00 1.383106963e+00 1.58 2.374988518e+00 1.311184142e+00 9.005536022e-01 1.60 2.117295396e+00 9.621240382e-01 4.553681574e-01 1.62 1.877398982e+00 6.390514501e-01 4.512605305e-02 1.64 1.654156949e+00 3.404361154e-01 -3.324499096e-01 1.66 1.446485082e+00 6.482863990e-02 -6.794981467e-01 1.68 1.253354683e+00 -1.891434145e-01 -9.980264082e-01 1.70 1.073790182e+00 -4.227793004e-01 -1.289919427e+00 1.72 9.068669117e-01 -6.373087581e-01 -1.556946130e+00 1.74 7.517090355e-01 -8.338956574e-01 -1.800766437e+00 1.76 6.074875905e-01 -1.013641679e+00 -2.022937667e+00 1.78 4.734186198e-01 -1.177590156e+00 -2.224920576e+00 1.80 3.487613822e-01 -1.326730181e+00 -2.408085047e+00 1.82 2.328166015e-01 -1.462001134e+00 -2.573715459e+00 1.84 1.249247547e-01 -1.584297743e+00 -2.723015745e+00 1.86 2.446437183e-02 -1.694475759e+00 -2.857114177e+00 1.88 -6.914965028e-02 -1.793358267e+00 -2.977067878e+00 1.90 -1.564677331e-01 -1.881742526e+00 -3.083867091e+00 1.92 -2.380072947e-01 -1.960407084e+00 -3.178439220e+00 1.94 -3.142544167e-01 -2.030118795e+00 -3.261652650e+00 1.96 -3.856654918e-01 -2.091639146e+00 -3.334320364e+00 1.98 -4.526688322e-01 -2.145729229e+00 -3.397203359e+00 2.00 -5.156662235e-01 -2.193152566e+00 -3.451013876e+00 2.02 -5.750343918e-01 -2.234674974e+00 -3.496418444e+00 2.04 -6.311263615e-01 -2.271060714e+00 -3.534040740e+00 2.06 -6.842726577e-01 -2.303064306e+00 -3.564464279e+00 2.08 -7.347823202e-01 -2.331417659e+00 -3.588234936e+00 2.10 -7.829436735e-01 -2.356812548e+00 -3.605863293e+00 2.12 -8.290248054e-01 -2.379879041e+00 -3.617826839e+00 2.14 -8.732736904e-01 -2.401161159e+00 -3.624572014e+00 2.16 -9.159178981e-01 -2.421091934e+00 -3.626516112e+00 2.18 -9.571638220e-01 -2.439970800e+00 -3.624049053e+00 2.20 -9.971953645e-01 -2.457946978e+00 -3.617535035e+00 2.22 -1.036172031e+00 -2.475012627e+00 -3.607314070e+00 2.24 -1.074226396e+00 -2.491008981e+00 -3.593703427e+00 2.26 -1.111460945e+00 -2.505647132e+00 -3.576998975e+00 2.28 -1.147944350e+00 -2.518542717e+00 -3.557476451e+00 2.30 -1.183707306e+00 -2.529260984e+00 -3.535392655e+00 2.32 -1.218738177e+00 -2.537366302e+00 -3.510986574e+00 2.34 -1.252978809e+00 -2.542468944e+00 -3.484480453e+00 2.36 -1.286321039e+00 -2.544262523e+00 -3.456080804e+00 2.38 -1.318604579e+00 -2.542547547e+00 -3.425979376e+00 2.40 -1.349617058e+00 -2.537239659e+00 -3.394354066e+00 2.42 -1.379097070e+00 -2.528364101e+00 -3.361369793e+00 2.44 -1.406740978e+00 -2.516040108e+00 -3.327179329e+00 2.46 -1.432213939e+00 -2.500459702e+00 -3.291924086e+00 2.48 -1.455165131e+00 -2.481865084e+00 -3.255734867e+00 2.50 -1.475246508e+00 -2.460527712e+00 -3.218732572e+00 2.52 -1.492133670e+00 -2.436730886e+00 -3.181028875e+00 2.54 -1.505546824e+00 -2.410756509e+00 -3.142726854e+00 2.56 -1.515269536e+00 -2.382875881e+00 -3.103921590e+00 2.58 -1.521163116e+00 -2.353343931e+00 -3.064700727e+00 2.60 -1.523175147e+00 -2.322396134e+00 -3.025145004e+00 2.62 -1.521341540e+00 -2.290247342e+00 -2.985328742e+00 2.64 -1.515782484e+00 -2.257091906e+00 -2.945320305e+00 2.66 -1.506693329e+00 -2.223104587e+00 -2.905182537e+00 2.68 -1.494331840e+00 -2.188441896e+00 -2.864973151e+00 2.70 -1.479003263e+00 -2.153243621e+00 -2.824745112e+00 2.72 -1.461044536e+00 -2.117634392e+00 -2.784546971e+00 2.74 -1.440808760e+00 -2.081725189e+00 -2.744423194e+00 2.76 -1.418650855e+00 -2.045614747e+00 -2.704414454e+00 2.78 -1.394915119e+00 -2.009390842e+00 -2.664557908e+00 2.80 -1.369925193e+00 -1.973131453e+00 -2.624887451e+00 2.82 -1.343976722e+00 -1.936905805e+00 -2.585433947e+00 2.84 -1.317332708e+00 -1.900775301e+00 -2.546225457e+00 2.86 -1.290221384e+00 -1.864794359e+00 -2.507287430e+00 2.88 -1.262836221e+00 -1.829011156e+00 -2.468642899e+00 2.90 -1.235337624e+00 -1.793468293e+00 -2.430312649e+00 2.92 -1.207855818e+00 -1.758203391e+00 -2.392315380e+00 2.94 -1.180494448e+00 -1.723249618e+00 -2.354667857e+00 2.96 -1.153334495e+00 -1.688636156e+00 -2.317385049e+00 2.98 -1.126438179e+00 -1.654388624e+00 -2.280480256e+00 3.00 -1.099852604e+00 -1.620529439e+00 -2.243965232e+00 3.02 -1.073613002e+00 -1.587078145e+00 -2.207850297e+00 3.04 -1.047745487e+00 -1.554051701e+00 -2.172144438e+00 3.06 -1.022269306e+00 -1.521464736e+00 -2.136855411e+00 3.08 -9.971986083e-01 -1.489329774e+00 -2.101989829e+00 3.10 -9.725437816e-01 -1.457657434e+00 -2.067553249e+00 3.12 -9.483124388e-01 -1.426456612e+00 -2.033550250e+00 3.14 -9.245101146e-01 -1.395734636e+00 -1.999984509e+00 3.16 -9.011407492e-01 -1.365497417e+00 -1.966858869e+00 3.18 -8.782070174e-01 -1.335749572e+00 -1.934175403e+00 3.20 -8.557105517e-01 -1.306494546e+00 -1.901935479e+00 3.22 -8.336520952e-01 -1.277734716e+00 -1.870139813e+00 3.24 -8.120316112e-01 -1.249471488e+00 -1.838788523e+00 3.26 -7.908483654e-01 -1.221705387e+00 -1.807881180e+00 3.28 -7.701009921e-01 -1.194436135e+00 -1.777416855e+00 3.30 -7.497875506e-01 -1.167662725e+00 -1.747394157e+00 3.32 -7.299055757e-01 -1.141383490e+00 -1.717811282e+00 3.34 -7.104521227e-01 -1.115596162e+00 -1.688666043e+00 3.36 -6.914238107e-01 -1.090297932e+00 -1.659955912e+00 3.38 -6.728168618e-01 -1.065485497e+00 -1.631678045e+00 3.40 -6.546271378e-01 -1.041155114e+00 -1.603829321e+00 3.42 -6.368501756e-01 -1.017302638e+00 -1.576406364e+00 3.44 -6.194812188e-01 -9.939235659e-01 -1.549405571e+00 3.46 -6.025152488e-01 -9.710130744e-01 -1.522823139e+00 3.48 -5.859470126e-01 -9.485660514e-01 -1.496655083e+00 3.50 -5.697710498e-01 -9.265771298e-01 -1.470897262e+00 3.52 -5.539817171e-01 -9.050407161e-01 -1.445545393e+00 3.54 -5.385732115e-01 -8.839510178e-01 -1.420595076e+00 3.56 -5.235395920e-01 -8.633020677e-01 -1.396041801e+00 3.58 -5.088747995e-01 -8.430877477e-01 -1.371880972e+00 3.60 -4.945726756e-01 -8.233018092e-01 -1.348107916e+00 3.62 -4.806269801e-01 -8.039378936e-01 -1.324717899e+00 3.64 -4.670314069e-01 -7.849895497e-01 -1.301706133e+00 3.66 -4.537795994e-01 -7.664502509e-01 -1.279067793e+00 3.68 -4.408651639e-01 -7.483134108e-01 -1.256798020e+00 3.70 -4.282816829e-01 -7.305723967e-01 -1.234891938e+00 3.72 -4.160227268e-01 -7.132205438e-01 -1.213344655e+00 3.74 -4.040818651e-01 -6.962511665e-01 -1.192151275e+00 3.76 -3.924526760e-01 -6.796575702e-01 -1.171306901e+00 3.78 -3.811287565e-01 -6.634330611e-01 -1.150806645e+00 3.80 -3.701037303e-01 -6.475709560e-01 -1.130645633e+00 3.82 -3.593712559e-01 -6.320645912e-01 -1.110819007e+00 3.84 -3.489250338e-01 -6.169073297e-01 -1.091321933e+00 3.86 -3.387588132e-01 -6.020925695e-01 -1.072149604e+00 3.88 -3.288663974e-01 -5.876137497e-01 -1.053297242e+00 3.90 -3.192416500e-01 -5.734643567e-01 -1.034760103e+00 3.92 -3.091120272e-01 -5.583318269e-01 -1.014306381e+00 3.94 -2.889137097e-01 -5.257859301e-01 -9.636010335e-01 3.96 -2.349608484e-01 -4.339522597e-01 -8.078901081e-01 3.98 -1.220643004e-01 -2.326668961e-01 -4.466122297e-01 4.00 -1.312451943e-27 -2.883370431e-27 -6.197445043e-27 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 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