# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Yamakov-V-Mishin-Y--Al-Co # implementation = 2015--Purja-Pun-G-P--Al-Co--LAMMPS--ipr1 # composition = AlCo2 # 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 nan 0.92 nan 0.94 nan 0.96 4.582214731e+04 0.98 4.125043357e+04 1.00 3.704248991e+04 1.02 3.316277774e+04 1.04 2.957778669e+04 1.06 2.625464909e+04 1.08 2.316914820e+04 1.10 2.030577714e+04 1.12 1.765353304e+04 1.14 1.520778976e+04 1.16 1.295942016e+04 1.18 1.089453108e+04 1.20 8.994871992e+03 1.22 7.237474768e+03 1.24 5.599266187e+03 1.26 4.061185867e+03 1.28 2.655422548e+03 1.30 1.806065869e+03 1.32 1.410571565e+03 1.34 1.244663677e+03 1.36 1.144601873e+03 1.38 1.050267709e+03 1.40 9.607644570e+02 1.42 8.764060854e+02 1.44 7.973106944e+02 1.46 7.235236898e+02 1.48 6.549359893e+02 1.50 5.915214456e+02 1.52 5.330371635e+02 1.54 4.791818514e+02 1.56 4.296926744e+02 1.58 3.842923022e+02 1.60 3.427239202e+02 1.62 3.047557052e+02 1.64 2.701509055e+02 1.66 2.386741828e+02 1.68 2.100901812e+02 1.70 1.841823182e+02 1.72 1.607434390e+02 1.74 1.395875037e+02 1.76 1.205456622e+02 1.78 1.034686384e+02 1.80 8.821475694e+01 1.82 7.465281241e+01 1.84 6.265126834e+01 1.86 5.208783603e+01 1.88 4.284020365e+01 1.90 3.479062450e+01 1.92 2.782786928e+01 1.94 2.184693131e+01 1.96 1.674882080e+01 1.98 1.244107969e+01 2.00 8.837118448e+00 2.02 5.855958594e+00 2.04 3.421912271e+00 2.06 1.464469891e+00 2.08 -8.179785231e-02 2.10 -1.278045992e+00 2.12 -2.181884238e+00 2.14 -2.847034121e+00 2.16 -3.321934552e+00 2.18 -3.648908170e+00 2.20 -3.863769492e+00 2.22 -3.997171302e+00 2.24 -4.074669509e+00 2.26 -4.116254575e+00 2.28 -4.137264167e+00 2.30 -4.147164683e+00 2.32 -4.149943511e+00 2.34 -4.146620740e+00 2.36 -4.137714015e+00 2.38 -4.123575840e+00 2.40 -4.104473573e+00 2.42 -4.080614609e+00 2.44 -4.052200441e+00 2.46 -4.019174604e+00 2.48 -3.981779920e+00 2.50 -3.940168942e+00 2.52 -3.894527404e+00 2.54 -3.845041686e+00 2.56 -3.791862907e+00 2.58 -3.735122677e+00 2.60 -3.674961718e+00 2.62 -3.611529962e+00 2.64 -3.544982985e+00 2.66 -3.475481193e+00 2.68 -3.403200504e+00 2.70 -3.328344041e+00 2.72 -3.251158684e+00 2.74 -3.171943703e+00 2.76 -3.091113615e+00 2.78 -3.009116034e+00 2.80 -2.926490584e+00 2.82 -2.843832297e+00 2.84 -2.761768909e+00 2.86 -2.680937922e+00 2.88 -2.601957834e+00 2.90 -2.525418158e+00 2.92 -2.451838553e+00 2.94 -2.381612721e+00 2.96 -2.314928985e+00 2.98 -2.251850136e+00 3.00 -2.192351129e+00 3.02 -2.136316633e+00 3.04 -2.083547086e+00 3.06 -2.033771153e+00 3.08 -1.986661234e+00 3.10 -1.941850774e+00 3.12 -1.898941521e+00 3.14 -1.857507781e+00 3.16 -1.817029700e+00 3.18 -1.777223567e+00 3.20 -1.737464276e+00 3.22 -1.697233619e+00 3.24 -1.655991210e+00 3.26 -1.613194127e+00 3.28 -1.568316808e+00 3.30 -1.520783366e+00 3.32 -1.470784996e+00 3.34 -1.418754058e+00 3.36 -1.366611402e+00 3.38 -1.316900918e+00 3.40 -1.271282547e+00 3.42 -1.229856317e+00 3.44 -1.191840013e+00 3.46 -1.156428792e+00 3.48 -1.122955252e+00 3.50 -1.090954550e+00 3.52 -1.060441520e+00 3.54 -1.032449808e+00 3.56 -1.009085357e+00 3.58 -9.916151776e-01 3.60 -9.791513313e-01 3.62 -9.700584642e-01 3.64 -9.630810488e-01 3.66 -9.574396045e-01 3.68 -9.526669357e-01 3.70 -9.484754964e-01 3.72 -9.446823470e-01 3.74 -9.411670249e-01 3.76 -9.378469759e-01 3.78 -9.346629816e-01 3.80 -9.315704975e-01 3.82 -9.285345348e-01 3.84 -9.255266560e-01 3.86 -9.225334674e-01 3.88 -9.195148281e-01 3.90 -9.164782913e-01 3.92 -9.134176513e-01 3.94 -9.103278551e-01 3.96 -9.072047708e-01 3.98 -9.040450039e-01 4.00 -9.008457504e-01 4.02 -8.976046781e-01 4.04 -8.943198293e-01 4.06 -8.909895405e-01 4.08 -8.876123751e-01 4.10 -8.841870648e-01 4.12 -8.807124609e-01 4.14 -8.771874902e-01 4.16 -8.736111141e-01 4.18 -8.699822953e-01 4.20 -8.662999615e-01 4.22 -8.625629775e-01 4.24 -8.587701115e-01 4.26 -8.549200073e-01 4.28 -8.510106909e-01 4.30 -8.470382010e-01 4.32 -8.429979711e-01 4.34 -8.388852622e-01 4.36 -8.346951437e-01 4.38 -8.304224729e-01 4.40 -8.260618747e-01 4.42 -8.216077251e-01 4.44 -8.170541310e-01 4.46 -8.123949123e-01 4.48 -8.076235872e-01 4.50 -8.027333547e-01 4.52 -7.977170824e-01 4.54 -7.925672926e-01 4.56 -7.872761542e-01 4.58 -7.818354737e-01 4.60 -7.762366918e-01 4.62 -7.704708813e-01 4.64 -7.645287507e-01 4.66 -7.584006508e-01 4.68 -7.520765865e-01 4.70 -7.455462350e-01 4.72 -7.387989706e-01 4.74 -7.318238929e-01 4.76 -7.246098675e-01 4.78 -7.171455727e-01 4.80 -7.094195546e-01 4.82 -7.014202934e-01 4.84 -6.931362810e-01 4.86 -6.845561083e-01 4.88 -6.756685677e-01 4.90 -6.664627630e-01 4.92 -6.569282416e-01 4.94 -6.470551314e-01 4.96 -6.368342955e-01 4.98 -6.262575038e-01 5.00 -6.153176120e-01 5.02 -6.040086755e-01 5.04 -5.923259260e-01 5.06 -5.802662889e-01 5.08 -5.678286929e-01 5.10 -5.550142913e-01 5.12 -5.418267011e-01 5.14 -5.282722425e-01 5.16 -5.143600966e-01 5.18 -5.001026016e-01 5.20 -4.855152915e-01 5.22 -4.706172024e-01 5.24 -4.554308187e-01 5.26 -4.399822260e-01 5.28 -4.243011775e-01 5.30 -4.084208411e-01 5.32 -3.923778399e-01 5.34 -3.762121031e-01 5.36 -3.599665187e-01 5.38 -3.436864864e-01 5.40 -3.274195284e-01 5.42 -3.112149755e-01 5.44 -2.951233268e-01 5.46 -2.791618717e-01 5.48 -2.634621405e-01 5.50 -2.480229845e-01 5.52 -2.328941316e-01 5.54 -2.181232643e-01 5.56 -2.037552738e-01 5.58 -1.898316858e-01 5.60 -1.763901524e-01 5.62 -1.634650010e-01 5.64 -1.510848140e-01 5.66 -1.392698546e-01 5.68 -1.280349805e-01 5.70 -1.173897531e-01 5.72 -1.073386614e-01 5.74 -9.788134600e-02 5.76 -8.902116935e-02 5.78 -8.076155137e-02 5.80 -7.310169357e-02 5.82 -6.603635248e-02 5.84 -5.955556945e-02 5.86 -5.363768750e-02 5.88 -4.825720160e-02 5.90 -4.339046959e-02 5.92 -3.901190898e-02 5.94 -3.509434908e-02 5.96 -3.160942533e-02 5.98 -2.852819308e-02 6.00 -2.581998899e-02