# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--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 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 7.666114791e+02 nan nan 0.86 7.071546686e+02 nan nan 0.88 6.520740793e+02 nan nan 0.90 6.010599765e+02 nan nan 0.92 5.538238104e+02 6.185750261e+02 nan 0.94 5.100967794e+02 5.741868628e+02 7.408647913e+02 0.96 4.696285385e+02 5.327914342e+02 6.904528551e+02 0.98 4.321860170e+02 4.941959283e+02 6.432623341e+02 1.00 3.975522248e+02 4.582195006e+02 5.990969278e+02 1.02 3.655250996e+02 4.246925533e+02 5.577718329e+02 1.04 3.359165230e+02 3.934560576e+02 5.191130899e+02 1.06 3.085514948e+02 3.643609159e+02 4.829569671e+02 1.08 2.832672589e+02 3.372673735e+02 4.491494334e+02 1.10 2.599124660e+02 3.120444522e+02 4.175456010e+02 1.12 2.383463486e+02 2.885693981e+02 3.880091178e+02 1.14 2.184380262e+02 2.667271832e+02 3.604116824e+02 1.16 2.000658700e+02 2.464100365e+02 3.346325925e+02 1.18 1.831169596e+02 2.275170028e+02 3.105583155e+02 1.20 1.674864021e+02 2.099535281e+02 2.880820835e+02 1.22 1.530767133e+02 1.936310679e+02 2.671035080e+02 1.24 1.397973081e+02 1.784667100e+02 2.475281711e+02 1.26 1.275640276e+02 1.643828227e+02 2.292672570e+02 1.28 1.162987395e+02 1.513067522e+02 2.122373295e+02 1.30 1.059289397e+02 1.391705171e+02 1.963600278e+02 1.32 9.638731902e+01 1.279105185e+02 1.815617665e+02 1.34 8.761138144e+01 1.174672678e+02 1.677734536e+02 1.36 7.954301846e+01 1.077851300e+02 1.549302254e+02 1.38 7.212831343e+01 9.881208420e+01 1.429711954e+02 1.40 6.531730118e+01 9.049949678e+01 1.318392197e+02 1.42 5.906368959e+01 8.280191328e+01 1.214806896e+02 1.44 5.332461089e+01 7.567687596e+01 1.118454002e+02 1.46 4.806036148e+01 6.908471690e+01 1.028862647e+02 1.48 4.323413429e+01 6.298837287e+01 9.455908683e+01 1.50 3.881182541e+01 5.735322197e+01 8.682239415e+01 1.52 3.476187739e+01 5.214693009e+01 7.963727969e+01 1.54 3.105510404e+01 4.733930666e+01 7.296725258e+01 1.56 2.766461744e+01 4.290216904e+01 6.677809646e+01 1.58 2.456560590e+01 3.880921524e+01 6.103773591e+01 1.60 2.173509521e+01 3.503590430e+01 5.571611026e+01 1.62 1.915181763e+01 3.155934395e+01 5.078505421e+01 1.64 1.679608744e+01 2.835817936e+01 4.621815906e+01 1.66 1.464967681e+01 2.541247818e+01 4.199059416e+01 1.68 1.269572923e+01 2.270366091e+01 3.807911143e+01 1.70 1.091869440e+01 2.021442005e+01 3.446197875e+01 1.72 9.304243792e+00 1.792863694e+01 3.111888432e+01 1.74 7.839135641e+00 1.583130380e+01 2.803084702e+01 1.76 6.511133356e+00 1.390845076e+01 2.518013228e+01 1.78 5.308915820e+00 1.214707753e+01 2.255017320e+01 1.80 4.221902746e+00 1.053508932e+01 2.012549674e+01 1.82 3.240297289e+00 9.061236905e+00 1.789165403e+01 1.84 2.355092578e+00 7.715060497e+00 1.583515513e+01 1.86 1.558010948e+00 6.486837174e+00 1.394340792e+01 1.88 8.414477892e-01 5.367532263e+00 1.220466332e+01 1.90 1.984312212e-01 4.348769326e+00 1.060803348e+01 1.92 -3.774278409e-01 3.422785052e+00 9.143432295e+00 1.94 -8.919971443e-01 2.582367679e+00 7.801432560e+00 1.96 -1.350696037e+00 1.820819186e+00 6.573221196e+00 1.98 -1.758536413e+00 1.131921051e+00 5.450562283e+00 2.00 -2.120108779e+00 5.099021865e-01 4.425762153e+00 2.02 -2.439612859e+00 -5.059110531e-02 3.491636408e+00 2.04 -2.720889254e+00 -5.545232608e-01 2.641478796e+00 2.06 -2.967393357e+00 -1.006495790e+00 1.869031815e+00 2.08 -3.182151555e+00 -1.410771928e+00 1.168458997e+00 2.10 -3.367930821e+00 -1.771299703e+00 5.343187466e-01 2.12 -3.527282077e+00 -2.091733518e+00 -3.846031975e-02 2.14 -3.662555907e+00 -2.375454340e+00 -5.546026185e-01 2.16 -3.775917168e+00 -2.625588559e+00 -1.018507474e+00 2.18 -3.869363166e+00 -2.845031809e+00 -1.434297129e+00 2.20 -3.944740262e+00 -3.036483657e+00 -1.805918516e+00 2.22 -4.003695900e+00 -3.202439343e+00 -2.137054566e+00 2.24 -4.047729371e+00 -3.345196682e+00 -2.431108071e+00 2.26 -4.078222892e+00 -3.466870423e+00 -2.691221875e+00 2.28 -4.096449930e+00 -3.569405602e+00 -2.920297664e+00 2.30 -4.103582943e+00 -3.654589985e+00 -3.121013468e+00 2.32 -4.100700588e+00 -3.724065646e+00 -3.295839971e+00 2.34 -4.088794441e+00 -3.779339749e+00 -3.447055698e+00 2.36 -4.068775252e+00 -3.821794579e+00 -3.576761152e+00 2.38 -4.041478770e+00 -3.852696871e+00 -3.686891972e+00 2.40 -4.007671168e+00 -3.873206492e+00 -3.779231172e+00 2.42 -3.968054088e+00 -3.884384503e+00 -3.855420527e+00 2.44 -3.923269341e+00 -3.887200664e+00 -3.916971149e+00 2.46 -3.873903277e+00 -3.882533533e+00 -3.965263037e+00 2.48 -3.820490852e+00 -3.871158747e+00 -4.001526912e+00 2.50 -3.763519330e+00 -3.853779148e+00 -4.026888891e+00 2.52 -3.703422066e+00 -3.831011148e+00 -4.042349526e+00 2.54 -3.640575070e+00 -3.803371303e+00 -4.048763225e+00 2.56 -3.575319931e+00 -3.771331904e+00 -4.046921198e+00 2.58 -3.507973873e+00 -3.735329746e+00 -4.037564219e+00 2.60 -3.438816337e+00 -3.695768351e+00 -4.021385591e+00 2.62 -3.368087023e+00 -3.653020060e+00 -3.999033932e+00 2.64 -3.296030767e+00 -3.607427977e+00 -3.971115776e+00 2.66 -3.222857347e+00 -3.559307806e+00 -3.938198017e+00 2.68 -3.148755910e+00 -3.508949559e+00 -3.900810190e+00 2.70 -3.073896663e+00 -3.456619149e+00 -3.859446601e+00 2.72 -2.998432522e+00 -3.402559887e+00 -3.814568320e+00 2.74 -2.922500730e+00 -3.346993869e+00 -3.766605031e+00 2.76 -2.846224482e+00 -3.290123271e+00 -3.715956767e+00 2.78 -2.769714543e+00 -3.232131552e+00 -3.662995519e+00 2.80 -2.693070910e+00 -3.173184580e+00 -3.608066737e+00 2.82 -2.616384515e+00 -3.113431666e+00 -3.551490735e+00 2.84 -2.539738987e+00 -3.053006542e+00 -3.493564005e+00 2.86 -2.463212490e+00 -2.992028262e+00 -3.434560455e+00 2.88 -2.386879633e+00 -2.930602053e+00 -3.374732589e+00 2.90 -2.310813447e+00 -2.868820123e+00 -3.314312640e+00 2.92 -2.235087417e+00 -2.806762430e+00 -3.253513681e+00 2.94 -2.159777530e+00 -2.744497437e+00 -3.192530734e+00 2.96 -2.084964287e+00 -2.682082871e+00 -3.131541900e+00 2.98 -2.010734608e+00 -2.619566498e+00 -3.070709536e+00 3.00 -1.937183532e+00 -2.556986964e+00 -3.010181491e+00 3.02 -1.864415598e+00 -2.494374708e+00 -2.950092418e+00 3.04 -1.792545768e+00 -2.431753012e+00 -2.890565137e+00 3.06 -1.721699760e+00 -2.369139218e+00 -2.831712014e+00 3.08 -1.652013648e+00 -2.306546169e+00 -2.773636268e+00 3.10 -1.583632617e+00 -2.243983924e+00 -2.716433055e+00 3.12 -1.516708801e+00 -2.181461802e+00 -2.660190257e+00 3.14 -1.451398200e+00 -2.118990791e+00 -2.605000068e+00 3.16 -1.387856741e+00 -2.056586349e+00 -2.550984909e+00 3.18 -1.326235646e+00 -1.994271586e+00 -2.498187455e+00 3.20 -1.266676364e+00 -1.932080766e+00 -2.446489715e+00 3.22 -1.209305386e+00 -1.870063008e+00 -2.396043740e+00 3.24 -1.154229323e+00 -1.808285958e+00 -2.346860594e+00 3.26 -1.101530631e+00 -1.746839147e+00 -2.298923036e+00 3.28 -1.051264337e+00 -1.685836605e+00 -2.252185601e+00 3.30 -1.003456025e+00 -1.625418266e+00 -2.206575005e+00 3.32 -9.581012565e-01 -1.565749666e+00 -2.161993902e+00 3.34 -9.151664438e-01 -1.507019463e+00 -2.118327939e+00 3.36 -8.745910775e-01 -1.449434492e+00 -2.075455263e+00 3.38 -8.362910901e-01 -1.393212299e+00 -2.033257002e+00 3.40 -8.001630582e-01 -1.338571456e+00 -1.991626930e+00 3.42 -7.660888994e-01 -1.285720320e+00 -1.950478794e+00 3.44 -7.339407184e-01 -1.234845270e+00 -1.909750341e+00 3.46 -7.035854878e-01 -1.186099632e+00 -1.869403904e+00 3.48 -6.748893060e-01 -1.139594577e+00 -1.829424070e+00 3.50 -6.477210465e-01 -1.095393048e+00 -1.789813420e+00 3.52 -6.219552912e-01 -1.053507411e+00 -1.750587424e+00 3.54 -5.974745076e-01 -1.013901012e+00 -1.711769453e+00 3.56 -5.741704943e-01 -9.764933062e-01 -1.673386546e+00 3.58 -5.519451622e-01 -9.411678004e-01 -1.635466257e+00 3.60 -5.306941133e-01 -9.077817452e-01 -1.598034608e+00 3.62 -5.076040946e-01 -8.761764645e-01 -1.561114969e+00 3.64 -6.045343101e-01 -8.461872645e-01 -1.524727642e+00 3.66 -7.342019538e-01 -8.176520920e-01 -1.488889863e+00 3.68 -6.602236194e-01 -7.904183955e-01 -1.453616037e+00 3.70 -6.415433038e-01 -7.643479351e-01 -1.418918041e+00 3.72 -6.233220256e-01 -7.393195591e-01 -1.384805528e+00 3.74 -6.055629352e-01 -7.152301653e-01 -1.351286183e+00 3.76 -5.882636922e-01 -6.919942037e-01 -1.318365944e+00 3.78 -5.714185954e-01 -6.695421325e-01 -1.286049171e+00 3.80 -5.550200365e-01 -6.478182447e-01 -1.254338798e+00 3.82 -5.390594104e-01 -6.267547956e-01 -1.223236454e+00 3.84 -5.235276428e-01 -6.042836121e-01 -1.192742584e+00 3.86 -5.084154736e-01 -5.712157290e-01 -1.162856545e+00 3.88 -4.937135996e-01 -5.188909737e-01 -1.133576709e+00 3.90 -4.794127443e-01 -4.772924172e-01 -1.104900547e+00 3.92 -4.655036930e-01 -4.615068696e-01 -1.076824713e+00 3.94 -4.519744004e-01 -4.461971432e-01 -1.049345121e+00 3.96 -4.363744425e-01 -4.313504521e-01 -1.022457018e+00 3.98 -4.003347867e-01 -4.169544232e-01 -9.961550457e-01 4.00 -3.076155074e-01 -4.029970077e-01 -9.704333084e-01 4.02 -1.362758591e-01 -3.894664325e-01 -9.452854256e-01 4.04 -1.371465036e-01 -3.763511762e-01 -9.207045868e-01 4.06 -1.327457646e-01 -3.636399572e-01 -8.966836006e-01 4.08 -1.284829997e-01 -3.513217283e-01 -8.732149402e-01 4.10 -1.243541444e-01 -3.393856742e-01 -8.502907854e-01 4.12 -1.203552327e-01 -3.278212103e-01 -8.279030621e-01 4.14 -1.164823964e-01 -3.166179818e-01 -8.060434780e-01 4.16 -1.127318645e-01 -3.057658628e-01 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