# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Lee-B-M-Lee-B-J--Zr-H # implementation = 2014--Lee-B-M--Zr-H--LAMMPS--ipr1 # composition = HZr2 # 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 1.242011495e+02 0.92 1.177704147e+02 0.94 1.116130425e+02 0.96 1.057202133e+02 0.98 1.000832390e+02 1.00 9.469355272e+01 1.02 8.954270536e+01 1.04 8.462236687e+01 1.06 7.992433146e+01 1.08 7.544052495e+01 1.10 7.116301363e+01 1.12 6.708401379e+01 1.14 6.319590121e+01 1.16 5.949122025e+01 1.18 5.596269214e+01 1.20 5.260322236e+01 1.22 4.940590678e+01 1.24 4.636403668e+01 1.26 4.347110259e+01 1.28 4.072079684e+01 1.30 3.810701508e+01 1.32 3.562385674e+01 1.34 3.326562446e+01 1.36 3.102682279e+01 1.38 2.890215597e+01 1.40 2.688652517e+01 1.42 2.497502510e+01 1.44 2.316294016e+01 1.46 2.144574017e+01 1.48 1.981907581e+01 1.50 1.827877376e+01 1.52 1.682083170e+01 1.54 1.544141316e+01 1.56 1.413684223e+01 1.58 1.290359833e+01 1.60 1.173831084e+01 1.62 1.063775385e+01 1.64 9.598840933e+00 1.66 8.618619954e+00 1.68 7.694267999e+00 1.70 6.823086397e+00 1.72 6.002495849e+00 1.74 5.230031688e+00 1.76 4.503339269e+00 1.78 3.820169480e+00 1.80 3.178374414e+00 1.82 2.575903160e+00 1.84 2.010797748e+00 1.86 1.481189235e+00 1.88 9.852939215e-01 1.90 5.214097184e-01 1.92 8.791264429e-02 1.94 -3.167465448e-01 1.96 -6.940455872e-01 1.98 -1.045393829e+00 2.00 -1.372135207e+00 2.02 -1.675551112e+00 2.04 -1.956863140e+00 2.06 -2.217235721e+00 2.08 -2.457778645e+00 2.10 -2.679549487e+00 2.12 -2.883555917e+00 2.14 -3.070757925e+00 2.16 -3.242069943e+00 2.18 -3.398362883e+00 2.20 -3.540466081e+00 2.22 -3.669169165e+00 2.24 -3.785223836e+00 2.26 -3.889345574e+00 2.28 -3.982215273e+00 2.30 -4.064480800e+00 2.32 -4.136758492e+00 2.34 -4.199634581e+00 2.36 -4.253666562e+00 2.38 -4.299384500e+00 2.40 -4.337292277e+00 2.42 -4.367868789e+00 2.44 -4.391569087e+00 2.46 -4.408825466e+00 2.48 -4.420048512e+00 2.50 -4.425628101e+00 2.52 -4.425934347e+00 2.54 -4.421318519e+00 2.56 -4.412113907e+00 2.58 -4.398636659e+00 2.60 -4.381186578e+00 2.62 -4.360047874e+00 2.64 -4.335489902e+00 2.66 -4.307767848e+00 2.68 -4.277123396e+00 2.70 -4.243785361e+00 2.72 -4.207970298e+00 2.74 -4.169883074e+00 2.76 -4.129717428e+00 2.78 -4.087656495e+00 2.80 -4.043873314e+00 2.82 -3.998531305e+00 2.84 -3.951784735e+00 2.86 -3.903779152e+00 2.88 -3.854651810e+00 2.90 -3.804532069e+00 2.92 -3.753541774e+00 2.94 -3.701795626e+00 2.96 -3.649401528e+00 2.98 -3.596460918e+00 3.00 -3.543069092e+00 3.02 -3.489315499e+00 3.04 -3.435284040e+00 3.06 -3.381053340e+00 3.08 -3.326697012e+00 3.10 -3.272283911e+00 3.12 -3.217878373e+00 3.14 -3.163540445e+00 3.16 -3.109326104e+00 3.18 -3.055287465e+00 3.20 -3.001472983e+00 3.22 -2.947927638e+00 3.24 -2.894693121e+00 3.26 -2.841808003e+00 3.28 -2.789307902e+00 3.30 -2.737225640e+00 3.32 -2.685591390e+00 3.34 -2.634432822e+00 3.36 -2.583775236e+00 3.38 -2.533641694e+00 3.40 -2.484053140e+00 3.42 -2.435028522e+00 3.44 -2.386584899e+00 3.46 -2.338737550e+00 3.48 -2.291500076e+00 3.50 -2.244884495e+00 3.52 -2.198901334e+00 3.54 -2.153559717e+00 3.56 -2.108867448e+00 3.58 -2.064831091e+00 3.60 -2.021456041e+00 3.62 -1.978746602e+00 3.64 -1.936706048e+00 3.66 -1.895336695e+00 3.68 -1.854639954e+00 3.70 -1.814616397e+00 3.72 -1.775265808e+00 3.74 -1.736587235e+00 3.76 -1.698579042e+00 3.78 -1.661238957e+00 3.80 -1.624564114e+00 3.82 -1.588551096e+00 3.84 -1.553195977e+00 3.86 -1.518494361e+00 3.88 -1.484441415e+00 3.90 -1.451031905e+00 3.92 -1.418260228e+00 3.94 -1.386120444e+00 3.96 -1.354606303e+00 3.98 -1.323711274e+00 4.00 -1.293428571e+00 4.02 -1.263751176e+00 4.04 -1.234671863e+00 4.06 -1.206183221e+00 4.08 -1.178277672e+00 4.10 -1.150947493e+00 4.12 -1.124184832e+00 4.14 -1.097981729e+00 4.16 -1.072330125e+00 4.18 -1.047221886e+00 4.20 -1.022648811e+00 4.22 -9.986026468e-01 4.24 -9.750751035e-01 4.26 -9.507137766e-01 4.28 -8.977867934e-01 4.30 -7.249443298e-01 4.32 -2.965455029e-01 4.34 -1.011273087e-01 4.36 -9.574644000e-02 4.38 -9.056970563e-02 4.40 -8.559082283e-02 4.42 -8.080366752e-02 4.44 -7.620227157e-02 4.46 -7.178082014e-02 4.48 -6.753364891e-02 4.50 -6.345524133e-02 4.52 -5.954022587e-02 4.54 -5.578337325e-02 4.56 -5.217959368e-02 4.58 -4.872393407e-02 4.60 -4.541157532e-02 4.62 -4.223782953e-02 4.64 -3.919813727e-02 4.66 -3.628806491e-02 4.68 -3.350330188e-02 4.70 -3.083965797e-02 4.72 -2.829306076e-02 4.74 -2.585955290e-02 4.76 -2.353528958e-02 4.78 -2.131653593e-02 4.80 -1.919966446e-02 4.82 -1.718115260e-02 4.84 -1.525758019e-02 4.86 -1.342562704e-02 4.88 -1.168207054e-02 4.90 -1.002378330e-02 4.92 -9.132141164e-03 4.94 -1.739877187e-02 4.96 -4.957389774e-02 4.98 -7.946865497e-02 5.00 -3.202223749e-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