# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = Co3Fe # 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 2022-05-24 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 3.179260289e+04 nan nan 1.02 2.502132493e+04 nan nan 1.04 1.977940509e+04 nan nan 1.06 1.570186454e+04 nan nan 1.08 1.251539124e+04 nan nan 1.10 1.001420325e+04 2.560844717e+04 nan 1.12 8.042550205e+03 2.058850835e+04 2.746550080e+04 1.14 6.481954248e+03 1.661296616e+04 2.216756383e+04 1.16 5.241853138e+03 1.345197293e+04 1.795458036e+04 1.18 4.252698254e+03 1.092898044e+04 1.459145551e+04 1.20 3.460837847e+03 8.907766083e+03 1.189678535e+04 1.22 2.824702242e+03 7.282763272e+03 9.729981783e+03 1.24 2.311948265e+03 5.971816592e+03 7.981628526e+03 1.26 1.897308580e+03 4.910729516e+03 6.566222628e+03 1.28 1.560967017e+03 4.049140497e+03 5.416684184e+03 1.30 1.287322819e+03 3.347389330e+03 4.480184746e+03 1.32 1.064049430e+03 2.774128820e+03 3.714965302e+03 1.34 8.813729138e+02 2.304494010e+03 3.087899271e+03 1.36 7.315163069e+02 1.918692545e+03 2.572616073e+03 1.38 6.082711869e+02 1.600917461e+03 2.148053483e+03 1.40 5.066649389e+02 1.338504066e+03 1.797334379e+03 1.42 4.227027855e+02 1.121272794e+03 1.506892104e+03 1.44 3.531663550e+02 9.410163858e+02 1.265788096e+03 1.46 2.954547994e+02 7.910987501e+02 1.065177037e+03 1.48 2.474601916e+02 6.661389866e+02 8.978853310e+02 1.50 2.074696868e+02 5.617621456e+02 7.580790246e+02 1.52 1.740875955e+02 4.744011185e+02 6.410009602e+02 1.54 1.461735034e+02 4.011398706e+02 5.427616545e+02 1.56 1.227934578e+02 3.395884458e+02 4.601723482e+02 1.58 1.031810101e+02 2.877831072e+02 3.906127433e+02 1.60 8.670570964e+01 2.441068238e+02 3.319243795e+02 1.62 7.284748178e+01 2.072247270e+02 2.823251667e+02 1.64 6.117625752e+01 1.760318625e+02 2.403399804e+02 1.66 5.133588311e+01 1.496118661e+02 2.047453817e+02 1.68 4.303087353e+01 1.272032441e+02 1.745245709e+02 1.70 3.601558046e+01 1.081719115e+02 1.488307078e+02 1.72 3.008515740e+01 9.198892163e+01 1.269571619e+02 1.74 2.506851307e+01 7.821226774e+01 1.083128103e+02 1.76 2.082262859e+01 6.647177845e+01 9.240236442e+01 1.78 1.722777579e+01 5.645667621e+01 7.881016592e+01 1.80 1.418360972e+01 4.790571101e+01 6.718680665e+01 1.82 1.160587062e+01 4.059898797e+01 5.723813423e+01 1.84 9.423498970e+00 3.435100895e+01 4.871617557e+01 1.86 7.576493668e+00 2.900510094e+01 4.141121940e+01 1.88 6.014190288e+00 2.442881350e+01 3.514542556e+01 1.90 4.693800252e+00 2.051004781e+01 2.976803334e+01 1.92 3.579184159e+00 1.715383482e+01 2.515107729e+01 1.94 2.639763177e+00 1.427946488e+01 2.118565454e+01 1.96 1.849660150e+00 1.181809396e+01 1.777899067e+01 1.98 1.186891200e+00 9.710833977e+00 1.485210607e+01 2.00 6.326707767e-01 7.907416633e+00 1.233766862e+01 2.02 1.709170958e-01 6.364926596e+00 1.017806431e+01 2.04 -2.121109723e-01 5.046697235e+00 8.323896953e+00 2.06 -5.281399165e-01 3.921273199e+00 6.732848639e+00 2.08 -7.871766134e-01 2.961701661e+00 5.368645210e+00 2.10 -9.977569359e-01 2.144870400e+00 4.200171242e+00 2.12 -1.167154474e+00 1.450926523e+00 3.200616923e+00 2.14 -1.301555820e+00 8.628094038e-01 2.346870739e+00 2.16 -1.406227198e+00 3.658563061e-01 1.619045593e+00 2.18 -1.485723980e+00 -5.253116285e-02 1.000024627e+00 2.20 -1.543971755e+00 -4.031693461e-01 4.750797786e-01 2.22 -1.584342154e+00 -6.953716918e-01 3.150302241e-02 2.24 -1.609738134e+00 -9.372888048e-01 -3.418234887e-01 2.26 -1.622645119e+00 -1.135985998e+00 -6.545618628e-01 2.28 -1.625165839e+00 -1.297558348e+00 -9.150809001e-01 2.30 -1.619074144e+00 -1.427264819e+00 -1.130629188e+00 2.32 -1.605864772e+00 -1.529636565e+00 -1.307477863e+00 2.34 -1.586780612e+00 -1.608569675e+00 -1.451022313e+00 2.36 -1.562873953e+00 -1.667458880e+00 -1.565929134e+00 2.38 -1.535056773e+00 -1.709312348e+00 -1.656253851e+00 2.40 -1.504087094e+00 -1.736743103e+00 -1.725502812e+00 2.42 -1.470583555e+00 -1.752012195e+00 -1.776698639e+00 2.44 -1.435071053e+00 -1.757071555e+00 -1.812437618e+00 2.46 -1.398001672e+00 -1.753600586e+00 -1.834938659e+00 2.48 -1.359782455e+00 -1.743037351e+00 -1.846085018e+00 2.50 -1.320801611e+00 -1.726605149e+00 -1.847460604e+00 2.52 -1.281395030e+00 -1.705335096e+00 -1.840461643e+00 2.54 -1.241850879e+00 -1.680085290e+00 -1.826413345e+00 2.56 -1.202415781e+00 -1.651557155e+00 -1.806482246e+00 2.58 -1.163300012e+00 -1.620340930e+00 -1.781683039e+00 2.60 -1.124679135e+00 -1.586973929e+00 -1.752891550e+00 2.62 -1.086695805e+00 -1.551896700e+00 -1.720856892e+00 2.64 -1.049468361e+00 -1.515472113e+00 -1.686226240e+00 2.66 -1.013093974e+00 -1.478056215e+00 -1.649557818e+00 2.68 -9.776506516e-01 -1.439973689e+00 -1.611330868e+00 2.70 -9.431988501e-01 -1.401501127e+00 -1.571954290e+00 2.72 -9.097827473e-01 -1.362858586e+00 -1.531784777e+00 2.74 -8.774312187e-01 -1.324218860e+00 -1.491144573e+00 2.76 -8.461584441e-01 -1.285727267e+00 -1.450312074e+00 2.78 -8.159590615e-01 -1.247505755e+00 -1.409524721e+00 2.80 -7.868072928e-01 -1.209655887e+00 -1.368983062e+00 2.82 -7.586654150e-01 -1.172261353e+00 -1.328854196e+00 2.84 -7.314913896e-01 -1.135390083e+00 -1.289274657e+00 2.86 -7.052457412e-01 -1.099096011e+00 -1.250352831e+00 2.88 -6.798800260e-01 -1.063425114e+00 -1.212170956e+00 2.90 -6.553396323e-01 -1.028426750e+00 -1.174786754e+00 2.92 -6.315906187e-01 -9.941456310e-01 -1.138234749e+00 2.94 -6.086043393e-01 -9.606205336e-01 -1.102527308e+00 2.96 -5.863508793e-01 -9.278850774e-01 -1.067656317e+00 2.98 -5.648065332e-01 -8.959683422e-01 -1.033624950e+00 3.00 -5.439563463e-01 -8.648953495e-01 -1.000453992e+00 3.02 -5.237858986e-01 -8.346874245e-01 -9.681474955e-01 3.04 -5.042818824e-01 -8.053624520e-01 -9.367049564e-01 3.06 -4.854320700e-01 -7.769350413e-01 -9.061230535e-01 3.08 -4.672251439e-01 -7.494166101e-01 -8.763960396e-01 3.10 -4.496505029e-01 -7.228153979e-01 -8.475160337e-01 3.12 -4.326980487e-01 -6.971364176e-01 -8.194732267e-01 3.14 -4.163579539e-01 -6.723813528e-01 -7.922560118e-01 3.16 -4.006204151e-01 -6.485483558e-01 -7.658510476e-01 3.18 -3.854753935e-01 -6.256284416e-01 -7.402432633e-01 3.20 -3.709123424e-01 -6.036037714e-01 -7.154158109e-01 3.22 -3.569199265e-01 -5.824531532e-01 -6.913499739e-01 3.24 -3.434857319e-01 -5.621522514e-01 -6.680250348e-01 3.26 -3.305959684e-01 -5.426732088e-01 -6.454181078e-01 3.28 -3.182351665e-01 -5.239842475e-01 -6.235039414e-01 3.30 -3.063858681e-01 -5.060492501e-01 -6.022546926e-01 3.32 -2.950305039e-01 -4.888302440e-01 -5.816440609e-01 3.34 -2.841582877e-01 -4.722965600e-01 -5.616614405e-01 3.36 -2.737594848e-01 -4.564171601e-01 -5.423008122e-01 3.38 -2.638231541e-01 -4.411575837e-01 -5.235565696e-01 3.40 -2.543369240e-01 -4.264795993e-01 -5.054234044e-01 3.42 -2.452867659e-01 -4.123408466e-01 -4.878961797e-01 3.44 -2.366567668e-01 -3.986944711e-01 -4.709697914e-01 3.46 -2.284289004e-01 -3.854909648e-01 -4.546390214e-01 3.48 -2.205827963e-01 -3.727028500e-01 -4.388983814e-01 3.50 -2.130955095e-01 -3.603192427e-01 -4.237419494e-01 3.52 -2.059412882e-01 -3.483302984e-01 -4.091632009e-01 3.54 -1.990921138e-01 -3.367268689e-01 -3.951548334e-01 3.56 -1.925283954e-01 -3.255004362e-01 -3.817085862e-01 3.58 -1.862377599e-01 -3.146430436e-01 -3.688150570e-01 3.60 -1.802072925e-01 -3.041472244e-01 -3.564635133e-01 3.62 -1.744232447e-01 -2.940059288e-01 -3.446417021e-01 3.64 -1.688709433e-01 -2.842124484e-01 -3.333356559e-01 3.66 -1.635346997e-01 -2.747603400e-01 -3.225290794e-01 3.68 -1.583991160e-01 -2.656433477e-01 -3.122015633e-01 3.70 -1.534545101e-01 -2.568553239e-01 -3.023300672e-01 3.72 -1.486930014e-01 -2.483901498e-01 -2.928894195e-01 3.74 -1.441067061e-01 -2.402416551e-01 -2.838520997e-01 3.76 -1.396877088e-01 -2.324035365e-01 -2.751880188e-01 3.78 -1.354280350e-01 -2.248692769e-01 -2.668642998e-01 3.80 -1.313196237e-01 -2.176320633e-01 -2.588450560e-01 3.82 -1.273543534e-01 -2.106847045e-01 -2.510917643e-01 3.84 -1.235254009e-01 -2.040195496e-01 -2.435784873e-01 3.86 -1.198275421e-01 -1.976284048e-01 -2.362952940e-01 3.88 -1.162558299e-01 -1.915024516e-01 -2.292335991e-01 3.90 -1.128055150e-01 -1.856321642e-01 -2.223853542e-01 3.92 -1.094720390e-01 -1.800072269e-01 -2.157430230e-01 3.94 -1.062510259e-01 -1.746164521e-01 -2.092995561e-01 3.96 -1.031382748e-01 -1.694476979e-01 -2.030483658e-01 3.98 -1.001297530e-01 -1.644877857e-01 -1.969833006e-01 4.00 -9.722158913e-02 -1.597224190e-01 -1.910986197e-01 4.02 -9.441006620e-02 -1.551361005e-01 -1.853889682e-01 4.04 -9.169161554e-02 -1.507120514e-01 -1.798493513e-01 4.06 -8.906281057e-02 -1.464339526e-01 -1.744751096e-01 4.08 -8.652036096e-02 -1.422938979e-01 -1.692618934e-01 4.10 -8.406110699e-02 -1.382869935e-01 -1.642056386e-01 4.12 -8.168201412e-02 -1.344085295e-01 -1.593025410e-01 4.14 -7.938016786e-02 -1.306539722e-01 -1.545490322e-01 4.16 -7.715276870e-02 -1.270189576e-01 -1.499417548e-01 4.18 -7.499712744e-02 -1.234992848e-01 -1.454775382e-01 4.20 -7.291066055e-02 -1.200909102e-01 -1.411533741e-01 4.22 -7.089074028e-02 -1.167899413e-01 -1.369663927e-01 4.24 -6.893362769e-02 -1.135926310e-01 -1.329138390e-01 4.26 -6.703521563e-02 -1.104953724e-01 -1.289930485e-01 4.28 -6.519169166e-02 -1.074946930e-01 -1.252014242e-01 4.30 -6.339953235e-02 -1.045872498e-01 -1.215364131e-01 4.32 -6.165549231e-02 -1.017698245e-01 -1.179954828e-01 4.34 -5.995659326e-02 -9.903931822e-02 -1.145760989e-01 4.36 -5.830011326e-02 -9.639274739e-02 -1.112757016e-01 4.38 -5.668357603e-02 -9.382723904e-02 -1.080916836e-01 4.40 -5.510474028e-02 -9.134002661e-02 -1.050213670e-01 4.42 -5.356158926e-02 -8.892844582e-02 -1.020619813e-01 4.44 -5.205232024e-02 -8.658993070e-02 -9.921064103e-02 4.46 -5.057533417e-02 -8.432200983e-02 -9.646432382e-02 4.48 -4.912922540e-02 -8.212201151e-02 -9.381984823e-02 4.50 -4.771277144e-02 -7.998624078e-02 -9.127385215e-02 4.52 -4.632492283e-02 -7.791095332e-02 -8.882277110e-02 4.54 -4.496479299e-02 -7.589265565e-02 -8.646281671e-02 4.56 -4.363164830e-02 -7.392809629e-02 -8.418995536e-02 4.58 -4.232489805e-02 -7.201425710e-02 -8.199988689e-02 4.60 -4.104408458e-02 -7.014834466e-02 -7.988802348e-02 4.62 -3.978878520e-02 -6.832778173e-02 -7.784946865e-02 4.64 -3.855776271e-02 -6.655019877e-02 -7.587899633e-02 4.66 -3.734942358e-02 -6.481342561e-02 -7.397103007e-02 4.68 -3.616241456e-02 -6.311548308e-02 -7.211983565e-02 4.70 -3.499561690e-02 -6.145457477e-02 -7.032196566e-02 4.72 -3.384813177e-02 -5.982907890e-02 -6.857566997e-02 4.74 -3.271926572e-02 -5.823754013e-02 -6.687928963e-02 4.76 -3.160851617e-02 -5.667866155e-02 -6.523122409e-02 4.78 -3.051555689e-02 -5.515129666e-02 -6.362992906e-02 4.80 -2.944022344e-02 -5.365444146e-02 -6.207391434e-02 4.82 -2.838249873e-02 -5.218722651e-02 -6.056174185e-02 4.84 -2.734249850e-02 -5.074890916e-02 -5.909202362e-02 4.86 -2.632045684e-02 -4.933886572e-02 -5.766341998e-02 4.88 -2.531671173e-02 -4.795658373e-02 -5.627463770e-02 4.90 -2.433169055e-02 -4.660165429e-02 -5.492442830e-02 4.92 -2.336589566e-02 -4.527376442e-02 -5.361158635e-02 4.94 -2.241988991e-02 -4.397268944e-02 -5.233494792e-02 4.96 -2.149428224e-02 -4.269828541e-02 -5.109338899e-02 4.98 -2.058971322e-02 -4.145048163e-02 -4.988582401e-02 5.00 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