# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CoCr3 # 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 2024-03-01 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 -4.390637627e+02 nan nan 0.92 -4.089859856e+02 nan nan 0.94 -3.814380769e+02 nan nan 0.96 -3.565773252e+02 nan nan 0.98 -3.340117244e+02 nan nan 1.00 -3.132775787e+02 nan nan 1.02 -2.942550997e+02 -3.894123996e+02 -4.253205542e+02 1.04 -2.768015698e+02 -3.668829121e+02 -4.008115099e+02 1.06 -2.606113040e+02 -3.457891658e+02 -3.780401162e+02 1.08 -2.454050015e+02 -3.262465014e+02 -3.564447189e+02 1.10 -2.309712639e+02 -3.080012159e+02 -3.359016943e+02 1.12 -2.172142657e+02 -2.906536486e+02 -3.165000775e+02 1.14 -2.042303932e+02 -2.740837636e+02 -2.983873289e+02 1.16 -1.921631075e+02 -2.582926582e+02 -2.815952436e+02 1.18 -1.810510363e+02 -2.434508315e+02 -2.661023247e+02 1.20 -1.707475758e+02 -2.298226480e+02 -2.519505242e+02 1.22 -1.609852789e+02 -2.174119830e+02 -2.390898054e+02 1.24 -1.515028355e+02 -2.059591600e+02 -2.272112937e+02 1.26 -1.421632079e+02 -1.952364225e+02 -2.159670029e+02 1.28 -1.330004087e+02 -1.851789673e+02 -2.051083131e+02 1.30 -1.240685992e+02 -1.756836966e+02 -1.945903058e+02 1.32 -1.153205793e+02 -1.665879794e+02 -1.844511523e+02 1.34 -1.067149873e+02 -1.577549838e+02 -1.746906563e+02 1.36 -9.830703700e+01 -1.491865186e+02 -1.653381582e+02 1.38 -9.013299032e+01 -1.409667570e+02 -1.564268900e+02 1.40 -8.218670699e+01 -1.331072897e+02 -1.479113714e+02 1.42 -7.447045901e+01 -1.254787455e+02 -1.397250000e+02 1.44 -6.706440462e+01 -1.179286032e+02 -1.318726941e+02 1.46 -6.002350443e+01 -1.103711309e+02 -1.243489044e+02 1.48 -5.331313507e+01 -1.028002386e+02 -1.171019739e+02 1.50 -4.685731586e+01 -9.525610718e+01 -1.100057962e+02 1.52 -4.063963197e+01 -8.779280119e+01 -1.029008165e+02 1.54 -3.472525524e+01 -8.044522114e+01 -9.572654500e+01 1.56 -2.919079433e+01 -7.320213449e+01 -8.854455335e+01 1.58 -2.406365075e+01 -6.601311865e+01 -8.145114491e+01 1.60 -1.930101691e+01 -5.884397962e+01 -7.451587776e+01 1.62 -1.481721398e+01 -5.174218742e+01 -6.775431926e+01 1.64 -1.055632175e+01 -4.484050545e+01 -6.116257897e+01 1.66 -7.001152052e+00 -3.828931417e+01 -5.475345359e+01 1.68 -4.519907771e+00 -3.217425329e+01 -4.854663779e+01 1.70 -2.903824247e+00 -2.651099372e+01 -4.256485349e+01 1.72 -1.933869533e+00 -2.130564152e+01 -3.682313001e+01 1.74 -1.416561979e+00 -1.656601095e+01 -3.133306050e+01 1.76 -1.205073662e+00 -1.229112304e+01 -2.612835187e+01 1.78 -1.193108242e+00 -8.586775775e+00 -2.123967509e+01 1.80 -1.303226049e+00 -5.852477007e+00 -1.667401324e+01 1.82 -1.482285997e+00 -3.940509777e+00 -1.242776128e+01 1.84 -1.695729346e+00 -2.640005402e+00 -8.623518513e+00 1.86 -1.921694123e+00 -1.801656217e+00 -5.732975829e+00 1.88 -2.149035813e+00 -1.309305040e+00 -3.744154923e+00 1.90 -2.369702910e+00 -1.067120604e+00 -2.430843385e+00 1.92 -2.577386117e+00 -9.982083917e-01 -1.607388509e+00 1.94 -2.768053786e+00 -1.047713594e+00 -1.130846792e+00 1.96 -2.940024181e+00 -1.177822129e+00 -8.978092942e-01 1.98 -3.091643580e+00 -1.360203518e+00 -8.332973020e-01 2.00 -3.224435680e+00 -1.574414967e+00 -8.834295963e-01 2.02 -3.342795191e+00 -1.805587144e+00 -1.010592544e+00 2.04 -3.452183574e+00 -2.043563134e+00 -1.189015403e+00 2.06 -3.555877554e+00 -2.281503825e+00 -1.401159235e+00 2.08 -3.654301704e+00 -2.514090130e+00 -1.634149658e+00 2.10 -3.746561939e+00 -2.736687192e+00 -1.876703664e+00 2.12 -3.831353358e+00 -2.945466384e+00 -2.119387080e+00 2.14 -3.907873510e+00 -3.137309660e+00 -2.354408316e+00 2.16 -3.975324359e+00 -3.309603844e+00 -2.578820861e+00 2.18 -4.032727444e+00 -3.461101228e+00 -2.792690818e+00 2.20 -4.078722484e+00 -3.590773971e+00 -2.994396484e+00 2.22 -4.112255962e+00 -3.699527849e+00 -3.182412517e+00 2.24 -4.133758655e+00 -3.791188038e+00 -3.356763315e+00 2.26 -4.143706604e+00 -3.869343395e+00 -3.516186803e+00 2.28 -4.142686029e+00 -3.935594965e+00 -3.659549651e+00 2.30 -4.131596097e+00 -3.990765990e+00 -3.786209440e+00 2.32 -4.111483806e+00 -4.036306122e+00 -3.895487946e+00 2.34 -4.083405563e+00 -4.073685824e+00 -3.986977952e+00 2.36 -4.048612394e+00 -4.104203219e+00 -4.061239729e+00 2.38 -4.008197282e+00 -4.128829096e+00 -4.119805130e+00 2.40 -3.962821699e+00 -4.147826415e+00 -4.164740249e+00 2.42 -3.912555644e+00 -4.160906682e+00 -4.198125974e+00 2.44 -3.857434705e+00 -4.167632251e+00 -4.222117755e+00 2.46 -3.797702833e+00 -4.168328407e+00 -4.238637794e+00 2.48 -3.733762900e+00 -4.163962070e+00 -4.248515900e+00 2.50 -3.666337202e+00 -4.155475176e+00 -4.252063536e+00 2.52 -3.596172521e+00 -4.142932461e+00 -4.248746974e+00 2.54 -3.523866087e+00 -4.125876714e+00 -4.237961083e+00 2.56 -3.449961641e+00 -4.103798841e+00 -4.219873599e+00 2.58 -3.374747751e+00 -4.076303245e+00 -4.195134539e+00 2.60 -3.298566810e+00 -4.043372473e+00 -4.164686088e+00 2.62 -3.221853493e+00 -4.005164082e+00 -4.129498224e+00 2.64 -3.145028896e+00 -3.961944909e+00 -4.090326409e+00 2.66 -3.068246634e+00 -3.914076236e+00 -4.047980103e+00 2.68 -2.991228375e+00 -3.861857348e+00 -4.003317660e+00 2.70 -2.913760362e+00 -3.805581084e+00 -3.957170682e+00 2.72 -2.835675737e+00 -3.745575978e+00 -3.910234021e+00 2.74 -2.756741409e+00 -3.682178394e+00 -3.862945363e+00 2.76 -2.676648919e+00 -3.615754701e+00 -3.815361321e+00 2.78 -2.595066863e+00 -3.546816949e+00 -3.767052511e+00 2.80 -2.511892681e+00 -3.476075146e+00 -3.717589595e+00 2.82 -2.427230318e+00 -3.404242079e+00 -3.666588199e+00 2.84 -2.341369219e+00 -3.331879248e+00 -3.613697127e+00 2.86 -2.254725249e+00 -3.259315615e+00 -3.558698270e+00 2.88 -2.167948349e+00 -3.186595112e+00 -3.501512227e+00 2.90 -2.081607395e+00 -3.113580119e+00 -3.442169871e+00 2.92 -1.996000200e+00 -3.040062455e+00 -3.380753423e+00 2.94 -1.911278019e+00 -2.965543193e+00 -3.317283496e+00 2.96 -1.827539986e+00 -2.889577166e+00 -3.251792954e+00 2.98 -1.744998416e+00 -2.811905831e+00 -3.184409255e+00 3.00 -1.663940684e+00 -2.732458126e+00 -3.115374113e+00 3.02 -1.584635527e+00 -2.651383725e+00 -3.044619348e+00 3.04 -1.507325380e+00 -2.568992885e+00 -2.972060517e+00 3.06 -1.432228865e+00 -2.485583248e+00 -2.897788984e+00 3.08 -1.359545553e+00 -2.401330944e+00 -2.821871807e+00 3.10 -1.289490916e+00 -2.316369418e+00 -2.744233499e+00 3.12 -1.222238799e+00 -2.231007700e+00 -2.664772839e+00 3.14 -1.157819649e+00 -2.145919878e+00 -2.583315260e+00 3.16 -1.096206261e+00 -2.061781601e+00 -2.499599130e+00 3.18 -1.037400056e+00 -1.979084840e+00 -2.413328760e+00 3.20 -9.813804056e-01 -1.898189143e+00 -2.324241503e+00 3.22 -9.281225717e-01 -1.819348297e+00 -2.232719985e+00 3.24 -8.776047628e-01 -1.742749832e+00 -2.139745904e+00 3.26 -8.297712969e-01 -1.668500542e+00 -2.046313739e+00 3.28 -7.845170359e-01 -1.596624553e+00 -1.953334114e+00 3.30 -7.417129682e-01 -1.527066319e+00 -1.861527592e+00 3.32 -7.012075043e-01 -1.459700095e+00 -1.771509877e+00 3.34 -6.628263877e-01 -1.394348865e+00 -1.683813637e+00 3.36 -6.263755171e-01 -1.330836802e+00 -1.598891543e+00 3.38 -5.916532484e-01 -1.269015250e+00 -1.517041548e+00 3.40 -5.584571561e-01 -1.208791951e+00 -1.438382720e+00 3.42 -5.265793506e-01 -1.150211645e+00 -1.362984810e+00 3.44 -4.958387309e-01 -1.093358141e+00 -1.290889480e+00 3.46 -4.661260828e-01 -1.038322420e+00 -1.222116310e+00 3.48 -4.373972079e-01 -9.851907117e-01 -1.156667677e+00 3.50 -4.096214587e-01 -9.340335525e-01 -1.094532619e+00 3.52 -3.827682638e-01 -8.848991977e-01 -1.035689393e+00 3.54 -3.568076529e-01 -8.378118473e-01 -9.801078704e-01 3.56 -3.317103383e-01 -7.927732603e-01 -9.277509866e-01 3.58 -3.074474049e-01 -7.497463251e-01 -8.785754385e-01 3.60 -2.839907837e-01 -7.086482044e-01 -8.325321923e-01 3.62 -2.613129486e-01 -6.693873782e-01 -7.895658411e-01 3.64 -2.393857954e-01 -6.318699132e-01 -7.496009905e-01 3.66 -2.181770424e-01 -5.960224694e-01 -7.125086638e-01 3.68 -1.976539912e-01 -5.617793902e-01 -6.781401145e-01 3.70 -1.777846536e-01 -5.290722291e-01 -6.463325082e-01 3.72 -1.585311217e-01 -4.978296823e-01 -6.169007297e-01 3.74 -1.398572132e-01 -4.679781851e-01 -5.896396889e-01 3.76 -1.221600243e-01 -4.394418688e-01 -5.643253265e-01 3.78 -1.063252223e-01 -4.121430237e-01 -5.407166985e-01 3.80 -9.307466664e-02 -3.860020990e-01 -5.185597218e-01 3.82 -8.292761772e-02 -3.609380288e-01 -4.975936883e-01 3.84 -7.621447119e-02 -3.368681462e-01 -4.775589736e-01 3.86 -7.309274232e-02 -3.137140237e-01 -4.582130753e-01 3.88 -7.356727092e-02 -2.914425623e-01 -4.393963164e-01 3.90 -7.749451209e-02 -2.700445853e-01 -4.210040630e-01 3.92 -8.457484651e-02 -2.495111972e-01 -4.029614303e-01 3.94 -9.439713987e-02 -2.298302007e-01 -3.852479879e-01 3.96 -1.064641164e-01 -2.109825716e-01 -3.678624391e-01 3.98 -1.202117509e-01 -1.929481811e-01 -3.508061954e-01 4.00 -1.350274791e-01 -1.757051359e-01 -3.340769550e-01 4.02 -1.502706655e-01 -1.593497604e-01 -3.176646859e-01 4.04 -1.652906417e-01 -1.443031370e-01 -3.015499793e-01 4.06 -1.794631635e-01 -1.309175911e-01 -2.857030805e-01 4.08 -1.922944768e-01 -1.194189799e-01 -2.700856507e-01 4.10 -2.033959524e-01 -1.099244882e-01 -2.546521656e-01 4.12 -2.124591668e-01 -1.024589470e-01 -2.393511881e-01 4.14 -2.192559273e-01 -9.695701476e-02 -2.241218720e-01 4.16 -2.236358745e-01 -9.326803725e-02 -2.088992508e-01 4.18 -2.255217257e-01 -9.118877820e-02 -1.936222862e-01 4.20 -2.249060761e-01 -9.048494907e-02 -1.785345157e-01 4.22 -2.218523312e-01 -9.094006823e-02 -1.642898598e-01 4.24 -2.164798999e-01 -9.227391955e-02 -1.514566281e-01 4.26 -2.089546629e-01 -9.401510486e-02 -1.404704752e-01 4.28 -1.994699487e-01 -9.571586608e-02 -1.316421363e-01 4.30 -1.882424664e-01 -9.700388084e-02 -1.251657717e-01 4.32 -1.755099649e-01 -9.758621001e-02 -1.211282239e-01 4.34 -1.615261653e-01 -9.725002749e-02 -1.195181586e-01 4.36 -1.465523597e-01 -9.586156169e-02 -1.202361299e-01 4.38 -1.308511614e-01 -9.336197659e-02 -1.231047080e-01 4.40 -1.146813876e-01 -8.976108846e-02 -1.278787699e-01 4.42 -9.829277295e-02 -8.512924126e-02 -1.342564549e-01 4.44 -8.192286196e-02 -7.958685449e-02 -1.418899020e-01 4.46 -6.579481761e-02 -7.329295146e-02 -1.503966389e-01 4.48 -5.011559871e-02 -6.643144251e-02 -1.593583289e-01 4.50 -3.507596364e-02 -5.919709195e-02 -1.682611137e-01 4.52 -2.085397493e-02 -5.177841076e-02 -1.765843741e-01 4.54 -7.636161848e-03 -4.430127652e-02 -1.838573562e-01 4.56 4.401043555e-03 -3.686408758e-02 -1.897270649e-01 4.58 1.510539072e-02 -2.954801036e-02 -1.939242598e-01 4.60 2.435376945e-02 -2.241366205e-02 -1.962470949e-01 4.62 3.205866911e-02 -1.550526128e-02 -1.965598456e-01 4.64 3.817448661e-02 -8.854811179e-03 -1.947907874e-01 4.66 4.270285280e-02 -2.484836971e-03 -1.909272938e-01 4.68 4.570731128e-02 3.589682331e-03 -1.850126121e-01 4.70 4.730827082e-02 9.360567564e-03 -1.771403183e-01 4.72 4.765607421e-02 1.482647735e-02 -1.674497060e-01 4.74 4.692402564e-02 1.999272595e-02 -1.561195142e-01 4.76 4.530589152e-02 2.487062155e-02 -1.433613530e-01 4.78 4.301898917e-02 2.949013811e-02 -1.293912874e-01 4.80 4.028139191e-02 3.388849006e-02 -1.144247005e-01 4.82 3.729440683e-02 3.807983146e-02 -9.869210412e-02 4.84 3.423259252e-02 4.206834156e-02 -8.243504495e-02 4.86 3.123687755e-02 4.584991348e-02 -6.590039761e-02 4.88 2.841174624e-02 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