# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr2 # composition = Fe2Ni # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 -6.944963866e+02 0.92 -6.441329566e+02 0.94 -5.999174094e+02 0.96 -5.612151064e+02 0.98 -5.256676968e+02 1.00 -4.916308978e+02 1.02 -4.591797031e+02 1.04 -4.292503605e+02 1.06 -4.020017046e+02 1.08 -3.767985371e+02 1.10 -3.532937342e+02 1.12 -3.316679775e+02 1.14 -3.120682481e+02 1.16 -2.942807594e+02 1.18 -2.776181942e+02 1.20 -2.612567149e+02 1.22 -2.449879200e+02 1.24 -2.293205857e+02 1.26 -2.148397453e+02 1.28 -2.017635158e+02 1.30 -1.898927981e+02 1.32 -1.789667212e+02 1.34 -1.687460640e+02 1.36 -1.588913173e+02 1.38 -1.490776891e+02 1.40 -1.392073028e+02 1.42 -1.294041811e+02 1.44 -1.198303444e+02 1.46 -1.105264697e+02 1.48 -1.014374198e+02 1.50 -9.254563662e+01 1.52 -8.386061890e+01 1.54 -7.541882584e+01 1.56 -6.734459892e+01 1.58 -5.985822232e+01 1.60 -5.311546220e+01 1.62 -4.706647929e+01 1.64 -4.154193308e+01 1.66 -3.640821601e+01 1.68 -3.160031288e+01 1.70 -2.705113883e+01 1.72 -2.266249341e+01 1.74 -1.833707495e+01 1.76 -1.419622779e+01 1.78 -1.046920789e+01 1.80 -7.273663788e+00 1.82 -4.884607333e+00 1.84 -3.171987087e+00 1.86 -1.990516568e+00 1.88 -1.229048690e+00 1.90 -7.956922089e-01 1.92 -6.034415862e-01 1.94 -5.712787271e-01 1.96 -6.312283877e-01 1.98 -7.352708370e-01 2.00 -8.765610480e-01 2.02 -1.080725383e+00 2.04 -1.347226358e+00 2.06 -1.645149903e+00 2.08 -1.942460809e+00 2.10 -2.212969097e+00 2.12 -2.444781990e+00 2.14 -2.643525788e+00 2.16 -2.816097430e+00 2.18 -2.966593517e+00 2.20 -3.096485410e+00 2.22 -3.206376801e+00 2.24 -3.297969442e+00 2.26 -3.372764425e+00 2.28 -3.432185507e+00 2.30 -3.477637054e+00 2.32 -3.510341752e+00 2.34 -3.531401509e+00 2.36 -3.541847134e+00 2.38 -3.542673401e+00 2.40 -3.534967236e+00 2.42 -3.520066004e+00 2.44 -3.499376713e+00 2.46 -3.474309213e+00 2.48 -3.446266814e+00 2.50 -3.416670303e+00 2.52 -3.386608094e+00 2.54 -3.356821765e+00 2.56 -3.328112861e+00 2.58 -3.301310195e+00 2.60 -3.277221612e+00 2.62 -3.256569418e+00 2.64 -3.239846454e+00 2.66 -3.227208228e+00 2.68 -3.218299813e+00 2.70 -3.212322618e+00 2.72 -3.207572582e+00 2.74 -3.199596863e+00 2.76 -3.184665260e+00 2.78 -3.160681579e+00 2.80 -3.126167962e+00 2.82 -3.079361051e+00 2.84 -3.018000066e+00 2.86 -2.939531545e+00 2.88 -2.841177678e+00 2.90 -2.720020794e+00 2.92 -2.573096189e+00 2.94 -2.397431196e+00 2.96 -2.189980895e+00 2.98 -1.947576586e+00 3.00 -1.666951603e+00 3.02 -1.346024764e+00 3.04 -9.898878296e-01 3.06 -6.063200974e-01 3.08 -2.033822860e-01 3.10 2.105023321e-01 3.12 6.264704732e-01 3.14 1.035125028e+00 3.16 1.426489420e+00 3.18 1.790110603e+00 3.20 2.115630460e+00 3.22 2.392787486e+00 3.24 2.612478972e+00 3.26 2.768522773e+00 3.28 2.859322044e+00 3.30 2.889062553e+00 3.32 2.867718094e+00 3.34 2.809440222e+00 3.36 2.729612018e+00 3.38 2.641704332e+00 3.40 2.555256784e+00 3.42 2.475451129e+00 3.44 2.403927179e+00 3.46 2.340209502e+00 3.48 2.283058012e+00 3.50 2.231391978e+00 3.52 2.184740930e+00 3.54 2.143325061e+00 3.56 2.107877443e+00 3.58 2.079036341e+00 3.60 2.056857154e+00 3.62 2.041191609e+00 3.64 2.031757008e+00 3.66 2.028174781e+00 3.68 2.029977192e+00 3.70 2.036620965e+00 3.72 2.047505420e+00 3.74 2.061988443e+00 3.76 2.079401614e+00 3.78 2.099061115e+00 3.80 2.120279896e+00 3.82 2.142375063e+00 3.84 2.164674726e+00 3.86 2.186543434e+00 3.88 2.207554116e+00 3.90 2.227387044e+00 3.92 2.245731727e+00 3.94 2.262376793e+00 3.96 2.277277175e+00 3.98 2.290403146e+00 4.00 2.301719110e+00 4.02 2.311186170e+00 4.04 2.318758166e+00 4.06 2.324383043e+00 4.08 2.328000539e+00 4.10 2.329540977e+00 4.12 2.328923915e+00 4.14 2.326037941e+00 4.16 2.320727181e+00 4.18 2.312817016e+00 4.20 2.302113870e+00 4.22 2.288398050e+00 4.24 2.271425538e+00 4.26 2.250927260e+00 4.28 2.226605666e+00 4.30 2.198135270e+00 4.32 2.165158540e+00 4.34 2.127287491e+00 4.36 2.084103359e+00 4.38 2.035161194e+00 4.40 1.979997290e+00 4.42 1.918139891e+00 4.44 1.849128855e+00 4.46 1.772542068e+00 4.48 1.688032317e+00 4.50 1.595376043e+00 4.52 1.494553131e+00 4.54 1.385976803e+00 4.56 1.270500168e+00 4.58 1.149405329e+00 4.60 1.024450149e+00 4.62 8.978696009e-01 4.64 7.723079845e-01 4.66 6.506758475e-01 4.68 5.359288351e-01 4.70 4.307888776e-01 4.72 3.374622010e-01 4.74 2.573994708e-01 4.76 1.911612670e-01 4.78 1.384044163e-01 4.80 9.801171367e-02 4.82 6.831913813e-02 4.84 4.735398064e-02 4.86 3.306671720e-02 4.88 2.356764505e-02 4.90 1.723669963e-02 4.92 1.278928008e-02 4.94 9.303678473e-03 4.96 6.201367560e-03 4.98 3.200501745e-03 5.00 2.530572971e-04 5.02 -2.523175425e-03 5.04 -4.930803047e-03 5.06 -6.898330791e-03 5.08 -8.446718446e-03 5.10 -9.599240633e-03 5.12 -1.038195176e-02 5.14 -1.082317916e-02 5.16 -1.095376821e-02 5.18 -1.080782080e-02 5.20 -1.042281446e-02 5.22 -9.838473131e-03 5.24 -9.088664386e-03 5.26 -8.206765792e-03 5.28 -7.228963155e-03 5.30 -6.193151951e-03 5.32 -5.136596141e-03 5.34 -4.096067845e-03 5.36 -3.105057395e-03 5.38 -2.192689363e-03 5.40 -1.381951702e-03 5.42 -6.893036589e-04 5.44 -1.236391951e-04 5.46 3.136128731e-04 5.48 6.272171351e-04 5.50 8.275502953e-04 5.52 9.296301820e-04 5.54 9.501272230e-04 5.56 9.068337603e-04 5.58 8.187876670e-04 5.60 7.029566921e-04 5.62 5.739769167e-04 5.64 4.442202313e-04 5.66 3.236916755e-04 5.68 2.194045256e-04 5.70 1.359555977e-04 5.72 7.430528249e-05 5.74 3.371681916e-05 5.76 1.123884618e-05 5.78 1.862737812e-06 5.80 -1.333155760e-09 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00