# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Hf2Nb # 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 6.403811769e+02 0.92 6.063182130e+02 0.94 5.739355158e+02 0.96 5.431543503e+02 0.98 5.138995204e+02 1.00 4.860992146e+02 1.02 4.596848594e+02 1.04 4.345909788e+02 1.06 4.107550586e+02 1.08 3.881174183e+02 1.10 3.666210863e+02 1.12 3.462116821e+02 1.14 3.268373028e+02 1.16 3.084484139e+02 1.18 2.909977461e+02 1.20 2.744401948e+02 1.22 2.587327254e+02 1.24 2.438342816e+02 1.26 2.297056982e+02 1.28 2.163096172e+02 1.30 2.036104078e+02 1.32 1.915740899e+02 1.34 1.801682604e+02 1.36 1.693620232e+02 1.38 1.591259219e+02 1.40 1.494318755e+02 1.42 1.402531167e+02 1.44 1.315641333e+02 1.46 1.233406116e+02 1.48 1.155593828e+02 1.50 1.081983709e+02 1.52 1.012365440e+02 1.54 9.465386671e+01 1.56 8.843125508e+01 1.58 8.255053356e+01 1.60 7.699439358e+01 1.62 7.174635415e+01 1.64 6.679072412e+01 1.66 6.211256604e+01 1.68 5.769766168e+01 1.70 5.353247909e+01 1.72 4.960414095e+01 1.74 4.590039455e+01 1.76 4.240958289e+01 1.78 3.912061718e+01 1.80 3.602295053e+01 1.82 3.310655277e+01 1.84 3.036188642e+01 1.86 2.777988380e+01 1.88 2.535192500e+01 1.90 2.306981696e+01 1.92 2.092577350e+01 1.94 1.891239612e+01 1.96 1.702265583e+01 1.98 1.524987588e+01 2.00 1.358771492e+01 2.02 1.203015102e+01 2.04 1.057146648e+01 2.06 9.206233326e+00 2.08 7.929299521e+00 2.10 6.735775715e+00 2.12 5.621022678e+00 2.14 4.580639426e+00 2.16 3.610452959e+00 2.18 2.706501117e+00 2.20 1.865031458e+00 2.22 1.082485920e+00 2.24 3.554918242e-01 2.26 -3.191468440e-01 2.28 -9.444580816e-01 2.30 -1.523310103e+00 2.32 -2.058419223e+00 2.34 -2.552357341e+00 2.36 -3.007559094e+00 2.38 -3.426328674e+00 2.40 -3.810846313e+00 2.42 -4.163174483e+00 2.44 -4.485263791e+00 2.46 -4.778958796e+00 2.48 -5.046017615e+00 2.50 -5.288104495e+00 2.52 -5.506697039e+00 2.54 -5.703313392e+00 2.56 -5.879342083e+00 2.58 -6.036093936e+00 2.60 -6.174806063e+00 2.62 -6.296645666e+00 2.64 -6.402713654e+00 2.66 -6.494048093e+00 2.68 -6.571627474e+00 2.70 -6.636373841e+00 2.72 -6.689155752e+00 2.74 -6.730791102e+00 2.76 -6.762050274e+00 2.78 -6.783665327e+00 2.80 -6.796329919e+00 2.82 -6.800695581e+00 2.84 -6.797373862e+00 2.86 -6.786938541e+00 2.88 -6.769927722e+00 2.90 -6.746845819e+00 2.92 -6.718165455e+00 2.94 -6.684329247e+00 2.96 -6.645751513e+00 2.98 -6.602821506e+00 3.00 -6.555910190e+00 3.02 -6.505346013e+00 3.04 -6.451213522e+00 3.06 -6.393740079e+00 3.08 -6.334174650e+00 3.10 -6.272159066e+00 3.12 -6.207924721e+00 3.14 -6.141698330e+00 3.16 -6.073690501e+00 3.18 -6.004096745e+00 3.20 -5.933098451e+00 3.22 -5.860863794e+00 3.24 -5.787548603e+00 3.26 -5.713297186e+00 3.28 -5.638243101e+00 3.30 -5.562509899e+00 3.32 -5.486211819e+00 3.34 -5.409454451e+00 3.36 -5.332335357e+00 3.38 -5.254944670e+00 3.40 -5.177365650e+00 3.42 -5.099675216e+00 3.44 -5.021944448e+00 3.46 -4.944239060e+00 3.48 -4.866619846e+00 3.50 -4.789143105e+00 3.52 -4.711861039e+00 3.54 -4.634822124e+00 3.56 -4.558071464e+00 3.58 -4.481651122e+00 3.60 -4.405600426e+00 3.62 -4.329956260e+00 3.64 -4.254753330e+00 3.66 -4.180024411e+00 3.68 -4.105800578e+00 3.70 -4.032111415e+00 3.72 -3.958985204e+00 3.74 -3.886449098e+00 3.76 -3.814529275e+00 3.78 -3.743251075e+00 3.80 -3.672639113e+00 3.82 -3.602717383e+00 3.84 -3.533509340e+00 3.86 -3.465037961e+00 3.88 -3.397325800e+00 3.90 -3.330395012e+00 3.92 -3.264267374e+00 3.94 -3.198964283e+00 3.96 -3.134506744e+00 3.98 -3.070915338e+00 4.00 -3.008210183e+00 4.02 -2.946410879e+00 4.04 -2.885536446e+00 4.06 -2.825605249e+00 4.08 -2.766634912e+00 4.10 -2.708642235e+00 4.12 -2.651643097e+00 4.14 -2.595652356e+00 4.16 -2.540683753e+00 4.18 -2.486749808e+00 4.20 -2.433861726e+00 4.22 -2.382029297e+00 4.24 -2.331260810e+00 4.26 -2.278545686e+00 4.28 -2.165223780e+00 4.30 -1.921898527e+00 4.32 -1.883039080e+00 4.34 -1.875680399e+00 4.36 -1.859951677e+00 4.38 -1.844289184e+00 4.40 -1.828688269e+00 4.42 -1.813144624e+00 4.44 -1.797654276e+00 4.46 -1.782213578e+00 4.48 -1.766819194e+00 4.50 -1.751468096e+00 4.52 -1.736157547e+00 4.54 -1.720885094e+00 4.56 -1.705648558e+00 4.58 -1.690446020e+00 4.60 -1.675275814e+00 4.62 -1.660136515e+00 4.64 -1.645026926e+00 4.66 -1.629946073e+00 4.68 -1.614893190e+00 4.70 -1.599867712e+00 4.72 -1.584869262e+00 4.74 -1.569897643e+00 4.76 -1.554952829e+00 4.78 -1.540034954e+00 4.80 -1.525144302e+00 4.82 -1.510281302e+00 4.84 -1.495446514e+00 4.86 -1.480640622e+00 4.88 -1.465864430e+00 4.90 -1.451118847e+00 4.92 -1.433090678e+00 4.94 -1.369311859e+00 4.96 -1.147896191e+00 4.98 -6.264372646e-01 5.00 -3.991079457e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 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