# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # composition = CrFe3 # 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 2024-01-04 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 3.981121474e+03 nan nan 0.88 3.632802886e+03 nan nan 0.90 3.317237406e+03 nan nan 0.92 3.030522046e+03 nan nan 0.94 2.769376241e+03 nan nan 0.96 2.531319349e+03 3.630793329e+03 4.061548086e+03 0.98 2.314130634e+03 3.339786274e+03 3.742268039e+03 1.00 2.115820088e+03 3.073531302e+03 3.450753520e+03 1.02 1.934420049e+03 2.829341802e+03 3.183691443e+03 1.04 1.768104945e+03 2.604959714e+03 2.938334364e+03 1.06 1.615301008e+03 2.398624477e+03 2.712453861e+03 1.08 1.474712197e+03 2.208830586e+03 2.504194374e+03 1.10 1.345332196e+03 2.034106600e+03 2.311925227e+03 1.12 1.226691279e+03 1.873116361e+03 2.134355036e+03 1.14 1.117815202e+03 1.724695040e+03 1.970290273e+03 1.16 1.017727490e+03 1.587743613e+03 1.818542578e+03 1.18 9.255663847e+02 1.461196590e+03 1.677981887e+03 1.20 8.405922171e+02 1.344102441e+03 1.547565925e+03 1.22 7.620830503e+02 1.235928339e+03 1.426394299e+03 1.24 6.894092188e+02 1.135768987e+03 1.313903065e+03 1.26 6.220025244e+02 1.042781049e+03 1.209837953e+03 1.28 5.593614658e+02 9.562329910e+02 1.113491201e+03 1.30 5.010439944e+02 8.756208284e+02 1.024181097e+03 1.32 4.466889665e+02 8.005178707e+02 9.412665197e+02 1.34 3.959753694e+02 7.305249408e+02 8.641378074e+02 1.36 3.486110338e+02 6.652651189e+02 7.922499211e+02 1.38 3.043346259e+02 6.043672341e+02 7.251035967e+02 1.40 2.629111136e+02 5.474694508e+02 6.622304398e+02 1.42 2.241411406e+02 4.942342082e+02 6.032779847e+02 1.44 1.878551216e+02 4.443712604e+02 5.479923267e+02 1.46 1.538941699e+02 3.976145099e+02 4.961365414e+02 1.48 1.224725837e+02 3.537065784e+02 4.474595344e+02 1.50 9.665701092e+01 3.124308763e+02 4.017518297e+02 1.52 7.622654897e+01 2.736277079e+02 3.588186075e+02 1.54 6.005208836e+01 2.371548279e+02 3.184769437e+02 1.56 4.724372155e+01 2.028745382e+02 2.805511905e+02 1.58 3.710213601e+01 1.706526327e+02 2.448692287e+02 1.60 2.907648507e+01 1.403555567e+02 2.112601422e+02 1.62 2.272852868e+01 1.129626843e+02 1.795834512e+02 1.64 1.770740675e+01 9.074357543e+01 1.497216471e+02 1.66 1.373366983e+01 7.284488499e+01 1.218698187e+02 1.68 1.058478127e+01 5.842462553e+01 9.855444336e+01 1.70 8.070010592e+00 4.680650045e+01 7.962119444e+01 1.72 6.049973934e+00 3.744532562e+01 6.424326849e+01 1.74 4.419745648e+00 2.989897241e+01 5.175775432e+01 1.76 3.096648220e+00 2.381297467e+01 4.162603408e+01 1.78 2.016640239e+00 1.889736051e+01 3.340689089e+01 1.80 1.133272354e+00 1.492050213e+01 2.673983484e+01 1.82 4.106238945e-01 1.169098234e+01 2.133029346e+01 1.84 -1.928450499e-01 9.064236095e+00 1.693844492e+01 1.86 -6.931260400e-01 6.925155622e+00 1.336945380e+01 1.88 -1.121755205e+00 5.180712973e+00 1.046498022e+01 1.90 -1.493877361e+00 3.756904953e+00 8.096159665e+00 1.92 -1.818854343e+00 2.594622730e+00 6.159455526e+00 1.94 -2.103306790e+00 1.645001287e+00 4.572638488e+00 1.96 -2.351915988e+00 8.670427292e-01 3.269889337e+00 1.98 -2.567937891e+00 2.263501260e-01 2.197899504e+00 2.00 -2.754219504e+00 -3.053575721e-01 1.313614335e+00 2.02 -2.914130707e+00 -7.507102665e-01 5.825399850e-01 2.04 -3.050785624e+00 -1.127123106e+00 -2.267840770e-02 2.06 -3.167439292e+00 -1.455309021e+00 -5.362112069e-01 2.08 -3.269466762e+00 -1.744069176e+00 -9.744159060e-01 2.10 -3.359228206e+00 -2.006128828e+00 -1.358965584e+00 2.12 -3.438371022e+00 -2.244489645e+00 -1.696490849e+00 2.14 -3.508225546e+00 -2.461146308e+00 -1.991592812e+00 2.16 -3.569292152e+00 -2.657321823e+00 -2.248162135e+00 2.18 -3.621686527e+00 -2.833696364e+00 -2.469675042e+00 2.20 -3.665354072e+00 -2.990660288e+00 -2.658669660e+00 2.22 -3.700364809e+00 -3.128655143e+00 -2.817597536e+00 2.24 -3.727535101e+00 -3.249427835e+00 -2.950958000e+00 2.26 -3.747843363e+00 -3.354936941e+00 -3.063448684e+00 2.28 -3.761976657e+00 -3.446835142e+00 -3.159406286e+00 2.30 -3.770459243e+00 -3.526969956e+00 -3.242883961e+00 2.32 -3.773564163e+00 -3.597145039e+00 -3.317334970e+00 2.34 -3.771167552e+00 -3.658076947e+00 -3.384522369e+00 2.36 -3.763045564e+00 -3.710179881e+00 -3.445397963e+00 2.38 -3.749053976e+00 -3.753888640e+00 -3.500368612e+00 2.40 -3.729079469e+00 -3.789622556e+00 -3.549825878e+00 2.42 -3.703029348e+00 -3.817783174e+00 -3.594089951e+00 2.44 -3.670834737e+00 -3.838748769e+00 -3.633438420e+00 2.46 -3.632460222e+00 -3.852798451e+00 -3.667949708e+00 2.48 -3.588180897e+00 -3.860205985e+00 -3.697618619e+00 2.50 -3.538556870e+00 -3.861271485e+00 -3.722424010e+00 2.52 -3.484176537e+00 -3.856308305e+00 -3.742391642e+00 2.54 -3.425734804e+00 -3.845787872e+00 -3.757776167e+00 2.56 -3.364000486e+00 -3.830238195e+00 -3.768883029e+00 2.58 -3.299692874e+00 -3.810182413e+00 -3.776010060e+00 2.60 -3.233487478e+00 -3.786060998e+00 -3.779448863e+00 2.62 -3.166035909e+00 -3.758201497e+00 -3.779385289e+00 2.64 -3.097891140e+00 -3.726823317e+00 -3.775682656e+00 2.66 -3.029583190e+00 -3.692102038e+00 -3.768299383e+00 2.68 -2.961646308e+00 -3.654241255e+00 -3.757222232e+00 2.70 -2.894616565e+00 -3.613425101e+00 -3.742438654e+00 2.72 -2.828803294e+00 -3.569859640e+00 -3.723953933e+00 2.74 -2.764115618e+00 -3.523801413e+00 -3.701878485e+00 2.76 -2.700426360e+00 -3.475520583e+00 -3.676391389e+00 2.78 -2.637611485e+00 -3.425269076e+00 -3.647675820e+00 2.80 -2.575550082e+00 -3.373377490e+00 -3.615914647e+00 2.82 -2.514119496e+00 -3.320109709e+00 -3.581271143e+00 2.84 -2.453180814e+00 -3.265703510e+00 -3.543830913e+00 2.86 -2.392595491e+00 -3.210384447e+00 -3.503657972e+00 2.88 -2.332231067e+00 -3.154288520e+00 -3.460777637e+00 2.90 -2.271957532e+00 -3.097349100e+00 -3.415179449e+00 2.92 -2.211647351e+00 -3.039502050e+00 -3.366851254e+00 2.94 -2.151154083e+00 -2.980692336e+00 -3.315786404e+00 2.96 -2.090401629e+00 -2.920867177e+00 -3.261981845e+00 2.98 -2.029252745e+00 -2.859976049e+00 -3.205431727e+00 3.00 -1.967597970e+00 -2.797970665e+00 -3.146105230e+00 3.02 -1.905343846e+00 -2.734837255e+00 -3.084004780e+00 3.04 -1.842493053e+00 -2.670676783e+00 -3.019356004e+00 3.06 -1.779244136e+00 -2.605613277e+00 -2.952410905e+00 3.08 -1.715849725e+00 -2.539772786e+00 -2.883521467e+00 3.10 -1.652563638e+00 -2.473283409e+00 -2.812955009e+00 3.12 -1.589629113e+00 -2.406275233e+00 -2.741018442e+00 3.14 -1.527222454e+00 -2.338880264e+00 -2.668020257e+00 3.16 -1.465495303e+00 -2.271232360e+00 -2.594270530e+00 3.18 -1.404598671e+00 -2.203467142e+00 -2.520080915e+00 3.20 -1.344682306e+00 -2.135721912e+00 -2.445764651e+00 3.22 -1.285893835e+00 -2.068144522e+00 -2.371636281e+00 3.24 -1.228377576e+00 -2.000954518e+00 -2.298010743e+00 3.26 -1.172273628e+00 -1.934405830e+00 -2.225204092e+00 3.28 -1.117716681e+00 -1.868755311e+00 -2.153533744e+00 3.30 -1.064834514e+00 -1.804261620e+00 -2.083318452e+00 3.32 -1.013730382e+00 -1.741141548e+00 -2.014814493e+00 3.34 -9.644332244e-01 -1.679442208e+00 -1.948025992e+00 3.36 -9.169433051e-01 -1.619168351e+00 -1.882905996e+00 3.38 -8.712456974e-01 -1.560324586e+00 -1.819413503e+00 3.40 -8.273072851e-01 -1.502915038e+00 -1.757508748e+00 3.42 -7.850737373e-01 -1.446942946e+00 -1.697153156e+00 3.44 -7.444672458e-01 -1.392410192e+00 -1.638309334e+00 3.46 -7.054284351e-01 -1.339316752e+00 -1.580941047e+00 3.48 -6.679292186e-01 -1.287658598e+00 -1.525011026e+00 3.50 -6.319414936e-01 -1.237402894e+00 -1.470444915e+00 3.52 -5.973741064e-01 -1.188490854e+00 -1.417136898e+00 3.54 -5.644038312e-01 -1.140857687e+00 -1.364981239e+00 3.56 -5.336733109e-01 -1.094431971e+00 -1.313873326e+00 3.58 -5.030664593e-01 -1.049134105e+00 -1.263709670e+00 3.60 -4.717980389e-01 -1.004874357e+00 -1.214387923e+00 3.62 -4.415792646e-01 -9.615505088e-01 -1.165806884e+00 3.64 -4.137987719e-01 -9.190449242e-01 -1.117866529e+00 3.66 -3.886640524e-01 -8.772407178e-01 -1.070468024e+00 3.68 -3.658451951e-01 -8.360610094e-01 -1.023513800e+00 3.70 -3.449707640e-01 -7.954372969e-01 -9.769075443e-01 3.72 -3.251490956e-01 -7.553182370e-01 -9.305789447e-01 3.74 -3.065345701e-01 -7.157194857e-01 -8.845576121e-01 3.76 -2.895358135e-01 -6.766741638e-01 -8.388992751e-01 3.78 -2.745480630e-01 -6.382164974e-01 -7.936618620e-01 3.80 -2.599785323e-01 -6.003819122e-01 -7.489054664e-01 3.82 -2.438631963e-01 -5.632065607e-01 -7.046921590e-01 3.84 -2.253643232e-01 -5.267285907e-01 -6.610855056e-01 3.86 -2.043681757e-01 -4.909918878e-01 -6.181519998e-01 3.88 -1.815806828e-01 -4.560364948e-01 -5.759608166e-01 3.90 -1.588221175e-01 -4.212625386e-01 -5.345854290e-01 3.92 -1.373257737e-01 -3.884658707e-01 -4.940885094e-01 3.94 -1.177632187e-01 -3.604234375e-01 -4.538431634e-01 3.96 -1.004278342e-01 -3.307859330e-01 -4.166732249e-01 3.98 -8.537006075e-02 -2.942830867e-01 -3.843667262e-01 4.00 -7.249415216e-02 -2.517178828e-01 -3.461289128e-01 4.02 -6.162484692e-02 -2.098802516e-01 -2.986094725e-01 4.04 -5.255108291e-02 -1.732837088e-01 -2.490788763e-01 4.06 -4.505269516e-02 -1.432943330e-01 -2.056762569e-01 4.08 -3.891496978e-02 -1.197082443e-01 -1.708463500e-01 4.10 -3.393495909e-02 -1.016718088e-01 -1.442552124e-01 4.12 -2.992260516e-02 -8.816049392e-02 -1.245572034e-01 4.14 -2.669896799e-02 -7.818307900e-02 -1.102226698e-01 4.16 -2.409321234e-02 -7.083747826e-02 -9.983195896e-02 4.18 -2.193948059e-02 -6.529667410e-02 -9.210974685e-02 4.20 -2.007430816e-02 -6.077462404e-02 -8.586837712e-02 4.22 -1.836119259e-02 -5.662737306e-02 -8.014296099e-02 4.24 -1.676862762e-02 -5.272079596e-02 -7.473456967e-02 4.26 -1.529127833e-02 -4.904618281e-02 -6.963247786e-02 4.28 -1.392390367e-02 -4.559488690e-02 -6.482597119e-02 4.30 -1.266115780e-02 -4.235823364e-02 -6.030434711e-02 4.32 -1.149781417e-02 -3.932753302e-02 -5.605691447e-02 4.34 -1.042868262e-02 -3.649423341e-02 -5.207299334e-02 4.36 -9.448799365e-03 -3.384950748e-02 -4.834191481e-02 4.38 -8.553926884e-03 -3.138413142e-02 -4.485302059e-02 4.40 -7.739727214e-03 -2.909045346e-02 -4.159566291e-02 4.42 -6.999473454e-03 -2.696058101e-02 -3.855920439e-02 4.44 -6.330373523e-03 -2.498631274e-02 -3.573301746e-02 4.46 -5.730354212e-03 -2.315974430e-02 -3.310648426e-02 4.48 -5.196396753e-03 -2.147125996e-02 -3.066899677e-02 4.50 -4.725271717e-03 -1.991056221e-02 -2.840995616e-02 4.52 -4.313507090e-03 -1.846813202e-02 -2.631877259e-02 4.54 -3.951737283e-03 -1.713498200e-02 -2.438486516e-02 4.56 -3.631844755e-03 -1.590247743e-02 -2.259766179e-02 4.58 -3.347471799e-03 -1.476220826e-02 -2.094659889e-02 4.60 -3.093428345e-03 -1.326902786e-02 -1.942112047e-02 4.62 -2.865236613e-03 -1.231705459e-02 -1.801067751e-02 4.64 -2.659048927e-03 -1.143515444e-02 -1.670473332e-02 4.66 -2.471126678e-03 -1.061629222e-02 -1.549275537e-02 4.68 -2.296893625e-03 -9.853434493e-03 -1.436421303e-02 4.70 -2.134957383e-03 -9.139565346e-03 -1.330860129e-02 4.72 -1.984010112e-03 -8.468589657e-03 -1.231679587e-02 4.74 -1.845489270e-03 -7.838193003e-03 -1.138534281e-02 4.76 -3.597126262e-04 -7.246961983e-03 -1.051213934e-02 4.78 -3.212065802e-04 -6.693536409e-03 -9.695162251e-03 4.80 -2.855514802e-04 -6.176515335e-03 -8.932325987e-03 4.82 -2.526376744e-04 -5.694512076e-03 -8.221565209e-03 4.84 -2.223555110e-04 -5.246215111e-03 -7.560929772e-03 4.86 -1.945953383e-04 -4.830167106e-03 -6.948247446e-03 4.88 -1.692475045e-04 -4.444999472e-03 -6.381477916e-03 4.90 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