# 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 = CoFe3 # 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 5.554772413e+02 nan nan 0.86 5.141563299e+02 nan nan 0.88 4.757459691e+02 nan nan 0.90 4.400477882e+02 nan nan 0.92 4.068766149e+02 5.451942730e+02 nan 0.94 3.760596133e+02 5.075315926e+02 5.462209343e+02 0.96 3.474354784e+02 4.723358255e+02 5.101517767e+02 0.98 3.208536817e+02 4.394501841e+02 4.763326228e+02 1.00 2.961737655e+02 4.087276471e+02 4.446277971e+02 1.02 2.732646831e+02 3.800303598e+02 4.149096125e+02 1.04 2.520041806e+02 3.532290712e+02 3.870579084e+02 1.06 2.322782193e+02 3.282026051e+02 3.609596149e+02 1.08 2.139804355e+02 3.048373630e+02 3.365083427e+02 1.10 1.970116347e+02 2.830268579e+02 3.136039953e+02 1.12 1.812793188e+02 2.626712756e+02 2.921524042e+02 1.14 1.666972441e+02 2.436770640e+02 2.720649846e+02 1.16 1.531850075e+02 2.259565458e+02 2.532584109e+02 1.18 1.406676602e+02 2.094275563e+02 2.356543104e+02 1.20 1.290753459e+02 1.940131022e+02 2.191789750e+02 1.22 1.183429629e+02 1.796410423e+02 2.037630895e+02 1.24 1.084098481e+02 1.662437862e+02 1.893414749e+02 1.26 9.921948143e+01 1.537580133e+02 1.758528467e+02 1.28 9.071921011e+01 1.421244072e+02 1.632395876e+02 1.30 8.285999013e+01 1.312874076e+02 1.514475325e+02 1.32 7.559614538e+01 1.211949766e+02 1.404257662e+02 1.34 6.888514203e+01 1.117983801e+02 1.301264331e+02 1.36 6.268737806e+01 1.030519817e+02 1.205045570e+02 1.38 5.696598635e+01 9.491304999e+01 1.115178722e+02 1.40 5.168665090e+01 8.734157733e+01 1.031266639e+02 1.42 4.681743499e+01 8.030010980e+01 9.529361785e+01 1.44 4.232862077e+01 7.375358765e+01 8.798367868e+01 1.46 3.819255940e+01 6.766919550e+01 8.116391667e+01 1.48 3.438353104e+01 6.201622190e+01 7.480340193e+01 1.50 3.087761419e+01 5.676592739e+01 6.887308607e+01 1.52 2.765256359e+01 5.189142077e+01 6.334569066e+01 1.54 2.468769627e+01 4.736754305e+01 5.819560220e+01 1.56 2.196378518e+01 4.317075844e+01 5.339877321e+01 1.58 1.946295984e+01 3.927905224e+01 4.893262901e+01 1.60 1.716861362e+01 3.567183490e+01 4.477598006e+01 1.62 1.506531727e+01 3.232985211e+01 4.090893924e+01 1.64 1.313873808e+01 2.923510045e+01 3.731284417e+01 1.66 1.137556463e+01 2.637074826e+01 3.397018384e+01 1.68 9.763436422e+00 2.372106137e+01 3.086452976e+01 1.70 8.290878304e+00 2.127133356e+01 2.798047094e+01 1.72 6.947239286e+00 1.900782127e+01 2.530355283e+01 1.74 5.722635493e+00 1.691768236e+01 2.282021979e+01 1.76 4.607896912e+00 1.498891872e+01 2.051776090e+01 1.78 3.594517792e+00 1.321032248e+01 1.838425904e+01 1.80 2.674610338e+00 1.157142553e+01 1.640854290e+01 1.82 1.840861600e+00 1.006245219e+01 1.458014186e+01 1.84 1.086493230e+00 8.674274938e+00 1.288924347e+01 1.86 4.052240190e-01 7.398372765e+00 1.132665374e+01 1.88 -2.087650555e-01 6.226792261e+00 9.883759104e+00 1.90 -7.608633627e-01 5.152111089e+00 8.552491392e+00 1.92 -1.256060964e+00 4.167403755e+00 7.325294454e+00 1.94 -1.698976854e+00 3.266209553e+00 6.195092878e+00 1.96 -2.093885287e+00 2.442502509e+00 5.155262551e+00 1.98 -2.444740279e+00 1.690663230e+00 4.199602987e+00 2.00 -2.755198439e+00 1.005452527e+00 3.322311292e+00 2.02 -3.028640216e+00 3.819867095e-01 2.517957694e+00 2.04 -3.268189681e+00 -1.842855622e-01 1.781462527e+00 2.06 -3.476732941e+00 -6.976049537e-01 1.108074601e+00 2.08 -3.656935277e+00 -1.161921757e+00 4.933508638e-01 2.10 -3.811257090e+00 -1.580914907e+00 -6.686271255e-02 2.12 -3.941968732e+00 -1.958009778e+00 -5.764491005e-01 2.14 -4.051164313e+00 -2.296394854e+00 -1.039037099e+00 2.16 -4.140774528e+00 -2.599037337e+00 -1.458017200e+00 2.18 -4.212578596e+00 -2.868697746e+00 -1.836556495e+00 2.20 -4.268215358e+00 -3.107943595e+00 -2.177612682e+00 2.22 -4.309268248e+00 -3.319162187e+00 -2.483947220e+00 2.24 -4.337825515e+00 -3.504572588e+00 -2.758137690e+00 2.26 -4.353977751e+00 -3.666236830e+00 -3.002589402e+00 2.28 -4.358817621e+00 -3.806070397e+00 -3.219546291e+00 2.30 -4.353917190e+00 -3.925852028e+00 -3.411101158e+00 2.32 -4.340265729e+00 -4.027233071e+00 -3.579205277e+00 2.34 -4.318770671e+00 -4.111746975e+00 -3.725677419e+00 2.36 -4.290263710e+00 -4.180812627e+00 -3.852212318e+00 2.38 -4.255500630e+00 -4.235747724e+00 -3.960388621e+00 2.40 -4.215161591e+00 -4.277774435e+00 -4.051676348e+00 2.42 -4.169932817e+00 -4.308024131e+00 -4.127443890e+00 2.44 -4.120375060e+00 -4.327544402e+00 -4.188964580e+00 2.46 -4.067024756e+00 -4.337304785e+00 -4.237422849e+00 2.48 -4.010481624e+00 -4.338202116e+00 -4.273920005e+00 2.50 -3.951096279e+00 -4.331065521e+00 -4.299479659e+00 2.52 -3.889050255e+00 -4.316661086e+00 -4.315052799e+00 2.54 -3.824891004e+00 -4.295696215e+00 -4.321522560e+00 2.56 -3.759856622e+00 -4.268823702e+00 -4.319710986e+00 2.58 -3.704492019e+00 -4.236645524e+00 -4.310404280e+00 2.60 -3.654367652e+00 -4.199716391e+00 -4.294295676e+00 2.62 -3.583733581e+00 -4.158547055e+00 -4.271973402e+00 2.64 -3.512370345e+00 -4.113607392e+00 -4.244092648e+00 2.66 -3.440472363e+00 -4.065329285e+00 -4.211214015e+00 2.68 -3.368213277e+00 -4.014109306e+00 -4.173856206e+00 2.70 -3.295747605e+00 -3.960316080e+00 -4.132498857e+00 2.72 -3.223212279e+00 -3.906337148e+00 -4.087585186e+00 2.74 -3.150728063e+00 -3.863603541e+00 -4.039524477e+00 2.76 -3.078400870e+00 -3.818822552e+00 -3.988694401e+00 2.78 -3.006322975e+00 -3.756766241e+00 -3.935443196e+00 2.80 -2.934574149e+00 -3.693562379e+00 -3.880091692e+00 2.82 -2.863222708e+00 -3.629420881e+00 -3.822935226e+00 2.84 -2.792326494e+00 -3.564532212e+00 -3.764245413e+00 2.86 -2.721933793e+00 -3.499068794e+00 -3.704271814e+00 2.88 -2.652084204e+00 -3.433186315e+00 -3.643243497e+00 2.90 -2.582809457e+00 -3.367024942e+00 -3.581370486e+00 2.92 -2.514134198e+00 -3.300710460e+00 -3.518845126e+00 2.94 -2.446076756e+00 -3.234355315e+00 -3.455843354e+00 2.96 -2.378649880e+00 -3.168059599e+00 -3.392525883e+00 2.98 -2.311861481e+00 -3.101911956e+00 -3.329039317e+00 3.00 -2.245715372e+00 -3.035990430e+00 -3.265517183e+00 3.02 -2.180212032e+00 -2.970363258e+00 -3.202080900e+00 3.04 -2.115349382e+00 -2.905089605e+00 -3.138840684e+00 3.06 -2.051123614e+00 -2.840220259e+00 -3.075896387e+00 3.08 -1.987530052e+00 -2.775798283e+00 -3.013338289e+00 3.10 -1.924564079e+00 -2.711859632e+00 -2.951247824e+00 3.12 -1.862222118e+00 -2.648433742e+00 -2.889709494e+00 3.14 -1.800502682e+00 -2.585544097e+00 -2.830018082e+00 3.16 -1.739407485e+00 -2.523208779e+00 -2.777479290e+00 3.18 -1.678942602e+00 -2.461441014e+00 -2.729923120e+00 3.20 -1.619119677e+00 -2.400249710e+00 -2.670846068e+00 3.22 -1.559957130e+00 -2.339640015e+00 -2.612351650e+00 3.24 -1.501481347e+00 -2.279613878e+00 -2.554707375e+00 3.26 -1.443727778e+00 -2.220170647e+00 -2.497944766e+00 3.28 -1.386741900e+00 -2.161307697e+00 -2.442091249e+00 3.30 -1.330579954e+00 -2.103021102e+00 -2.387170505e+00 3.32 -1.275309357e+00 -2.045306357e+00 -2.333202809e+00 3.34 -1.221008724e+00 -1.988159169e+00 -2.280205328e+00 3.36 -1.167767367e+00 -1.931576291e+00 -2.228192417e+00 3.38 -1.115684225e+00 -1.875556442e+00 -2.177175874e+00 3.40 -1.064866140e+00 -1.820101265e+00 -2.127165191e+00 3.42 -1.015425469e+00 -1.765216345e+00 -2.078167776e+00 3.44 -9.674770473e-01 -1.710912243e+00 -2.030189165e+00 3.46 -9.211345982e-01 -1.657205538e+00 -1.983233212e+00 3.48 -8.765067148e-01 -1.604119805e+00 -1.937302264e+00 3.50 -8.336926317e-01 -1.551686510e+00 -1.892397322e+00 3.52 -7.927780264e-01 -1.499945728e+00 -1.848518186e+00 3.54 -7.538311336e-01 -1.448946611e+00 -1.805663590e+00 3.56 -7.168994480e-01 -1.398747544e+00 -1.763831311e+00 3.58 -6.820072714e-01 -1.349415883e+00 -1.723018279e+00 3.60 -6.491627997e-01 -1.301027207e+00 -1.683220665e+00 3.62 -6.196494477e-01 -1.253664040e+00 -1.644433952e+00 3.64 -6.167993512e-01 -1.207414008e+00 -1.606652998e+00 3.66 -7.264389379e-01 -1.162367453e+00 -1.569872083e+00 3.68 -6.615387226e-01 -1.118614559e+00 -1.534084935e+00 3.70 -6.434893332e-01 -1.076242129e+00 -1.499284744e+00 3.72 -6.259252561e-01 -1.035330158e+00 -1.465464157e+00 3.74 -6.088308593e-01 -9.959484254e-01 -1.432615253e+00 3.76 -5.921908698e-01 -9.581533325e-01 -1.400729497e+00 3.78 -5.759903789e-01 -9.219852157e-01 -1.369797672e+00 3.80 -5.602148470e-01 -8.874663441e-01 -1.339809786e+00 3.82 -5.448501072e-01 -8.545472030e-01 -1.310754949e+00 3.84 -5.298823675e-01 -8.187546631e-01 -1.282621229e+00 3.86 -5.152982131e-01 -7.609221299e-01 -1.255395469e+00 3.88 -5.010846073e-01 -6.662934133e-01 -1.229063075e+00 3.90 -4.872288924e-01 -5.970850788e-01 -1.203607775e+00 3.92 -4.737187899e-01 -5.789009548e-01 -1.179011340e+00 3.94 -4.605437632e-01 -5.614533298e-01 -1.155253283e+00 3.96 -4.489937059e-01 -5.446773276e-01 -1.132310533e+00 3.98 -4.522074428e-01 -5.285160034e-01 -1.110157086e+00 4.00 -4.261559111e-01 -5.129201215e-01 -1.088763668e+00 4.02 -2.778459565e-01 -4.978476387e-01 -1.068097401e+00 4.04 -2.551393426e-01 -4.832629869e-01 -1.048121516e+00 4.06 -2.490262828e-01 -4.691362394e-01 -1.028795139e+00 4.08 -2.430501306e-01 -4.554422405e-01 -1.010073175e+00 4.10 -2.372081460e-01 -4.421597567e-01 -9.919063495e-01 4.12 -2.314976261e-01 -4.292706962e-01 -9.742414435e-01 4.14 -2.259159061e-01 -4.167594248e-01 -9.570217665e-01 4.16 -2.204603597e-01 -4.046121918e-01 -9.401879097e-01 4.18 -2.151284002e-01 -3.928166671e-01 -9.236788040e-01 4.20 -2.099174807e-01 -3.813615828e-01 -9.074330872e-01 4.22 -2.048250945e-01 -3.702364648e-01 -8.913907550e-01 4.24 -1.998487756e-01 -3.594314403e-01 -8.754950343e-01 4.26 -1.949860986e-01 -3.489371028e-01 -8.596943748e-01 4.28 -1.902346790e-01 -3.387444221e-01 -8.439444199e-01 4.30 -1.855921732e-01 -3.288446847e-01 -8.282097849e-01 4.32 -1.810562786e-01 -3.192294555e-01 -8.124654629e-01 4.34 -1.766247330e-01 -3.098905538e-01 -7.966976903e-01 4.36 -1.722953152e-01 -3.008200370e-01 -7.809041428e-01 4.38 -1.680658439e-01 -2.920101900e-01 -7.650934009e-01 4.40 -1.639341782e-01 -2.834535170e-01 -7.492837049e-01 4.42 -1.594692674e-01 -2.743984217e-01 -7.318840783e-01 4.44 -1.493011770e-01 -2.555923061e-01 -6.924248047e-01 4.46 -1.203061988e-01 -2.047373293e-01 -5.772976182e-01 4.48 -6.027636874e-02 -1.018033973e-01 -3.162848252e-01 4.50 -2.570386074e-23 -1.412364365e-22 -1.254153477e-22 4.52 0.000000000e+00 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