# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Wen-M--Fe-H # implementation = 2021--Wen-M--Fe-H--LAMMPS--ipr1 # composition = Fe2H # 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 1.643435547e+03 0.86 1.488193818e+03 0.88 1.348084938e+03 0.90 1.221032222e+03 0.92 1.105453256e+03 0.94 1.000010555e+03 0.96 9.036217560e+02 0.98 8.154324640e+02 1.00 7.346743071e+02 1.02 6.606725936e+02 1.04 5.928258943e+02 1.06 5.305966047e+02 1.08 4.735473449e+02 1.10 4.212478737e+02 1.12 3.732801645e+02 1.14 3.292538460e+02 1.16 2.887890450e+02 1.18 2.515406697e+02 1.20 2.172072655e+02 1.22 1.855123499e+02 1.24 1.562431724e+02 1.26 1.292238519e+02 1.28 1.042527777e+02 1.30 8.262802723e+01 1.32 6.571667374e+01 1.34 5.245466153e+01 1.36 4.201077419e+01 1.38 3.374100903e+01 1.40 2.714491243e+01 1.42 2.183560027e+01 1.44 1.752975723e+01 1.46 1.401836987e+01 1.48 1.114026229e+01 1.50 8.772777515e+00 1.52 6.822482092e+00 1.54 5.213818086e+00 1.56 3.884119609e+00 1.58 2.780988029e+00 1.60 1.860939017e+00 1.62 1.088912047e+00 1.64 4.371136645e-01 1.66 -1.163079318e-01 1.68 -5.876503239e-01 1.70 -9.897699128e-01 1.72 -1.333389948e+00 1.74 -1.627215373e+00 1.76 -1.878100159e+00 1.78 -2.092135163e+00 1.80 -2.282561797e+00 1.82 -2.453527125e+00 1.84 -2.603056292e+00 1.86 -2.729089724e+00 1.88 -2.831078019e+00 1.90 -2.908997540e+00 1.92 -2.963178615e+00 1.94 -2.996886297e+00 1.96 -3.014687689e+00 1.98 -3.021103255e+00 2.00 -3.020576504e+00 2.02 -3.016504658e+00 2.04 -3.010701557e+00 2.06 -3.003432812e+00 2.08 -2.994607835e+00 2.10 -2.984201620e+00 2.12 -2.972296848e+00 2.14 -2.958761866e+00 2.16 -2.943345400e+00 2.18 -2.925706986e+00 2.20 -2.905678927e+00 2.22 -2.883200313e+00 2.24 -2.858210808e+00 2.26 -2.830638063e+00 2.28 -2.800186518e+00 2.30 -2.766751861e+00 2.32 -2.730490603e+00 2.34 -2.691557073e+00 2.36 -2.650111277e+00 2.38 -2.606399948e+00 2.40 -2.560702744e+00 2.42 -2.513290017e+00 2.44 -2.464408725e+00 2.46 -2.414219330e+00 2.48 -2.362834682e+00 2.50 -2.310354061e+00 2.52 -2.256862270e+00 2.54 -2.202428431e+00 2.56 -2.147104627e+00 2.58 -2.090922967e+00 2.60 -2.033848960e+00 2.62 -1.975859013e+00 2.64 -1.917146264e+00 2.66 -1.857939723e+00 2.68 -1.798466810e+00 2.70 -1.738953450e+00 2.72 -1.679622822e+00 2.74 -1.620695450e+00 2.76 -1.562389368e+00 2.78 -1.504920260e+00 2.80 -1.448501030e+00 2.82 -1.393350731e+00 2.84 -1.339719409e+00 2.86 -1.287862722e+00 2.88 -1.237940989e+00 2.90 -1.189868189e+00 2.92 -1.143545636e+00 2.94 -1.098879125e+00 2.96 -1.055773305e+00 2.98 -1.014131833e+00 3.00 -9.738575251e-01 3.02 -9.348525235e-01 3.04 -8.970184618e-01 3.06 -8.602566435e-01 3.08 -8.244682352e-01 3.10 -7.895544725e-01 3.12 -7.554168917e-01 3.14 -7.219575912e-01 3.16 -6.890795178e-01 3.18 -6.566868140e-01 3.20 -6.246852179e-01 3.22 -5.929959030e-01 3.24 -5.616387455e-01 3.26 -5.306792223e-01 3.28 -5.001887255e-01 3.30 -4.702447850e-01 3.32 -4.409315382e-01 3.34 -4.123413284e-01 3.36 -3.845761167e-01 3.38 -3.577506707e-01 3.40 -3.319944944e-01 3.42 -3.074387467e-01 3.44 -2.844037293e-01 3.46 -2.628586040e-01 3.48 -2.425713499e-01 3.50 -2.239736979e-01 3.52 -2.078931791e-01 3.54 -1.943956750e-01 3.56 -1.831735888e-01 3.58 -1.738156219e-01 3.60 -1.659104744e-01 3.62 -1.590694385e-01 3.64 -1.529195018e-01 3.66 -1.471840880e-01 3.68 -1.418171170e-01 3.70 -1.368083465e-01 3.72 -1.321478420e-01 3.74 -1.278259987e-01 3.76 -1.238335564e-01 3.78 -1.201616032e-01 3.80 -1.168015624e-01 3.82 -1.137451570e-01 3.84 -1.109843383e-01 3.86 -1.085111682e-01 3.88 -1.063176336e-01 3.90 -1.043953732e-01 3.92 -1.027352867e-01 3.94 -1.013270169e-01 3.96 -1.001581990e-01 3.98 -9.921331463e-02 4.00 -9.847325680e-02 4.02 -9.791494654e-02 4.04 -9.750889058e-02 4.06 -9.722024862e-02 4.08 -9.701140133e-02 4.10 -9.685012479e-02 4.12 -9.671490678e-02 4.14 -9.659438249e-02 4.16 -9.648494535e-02 4.18 -9.638563651e-02 4.20 -9.629577069e-02 4.22 -9.621470826e-02 4.24 -9.614196347e-02 4.26 -9.607708606e-02 4.28 -9.601962579e-02 4.30 -9.596913241e-02 4.32 -9.592515567e-02 4.34 -9.588724534e-02 4.36 -9.585495116e-02 4.38 -9.582782290e-02 4.40 -9.580541031e-02 4.42 -9.578726316e-02 4.44 -9.577293120e-02 4.46 -9.576196419e-02 4.48 -9.575391190e-02 4.50 -9.574832410e-02 4.52 -9.574475054e-02 4.54 -9.574274099e-02 4.56 -9.574184522e-02 4.58 -9.574161299e-02 4.60 -9.574160501e-02 4.62 -9.574160501e-02 4.64 -9.574160501e-02 4.66 -9.574160501e-02 4.68 -9.574160501e-02 4.70 -9.574160501e-02 4.72 -9.574160501e-02 4.74 -9.574160501e-02 4.76 -9.574160501e-02 4.78 -9.574160501e-02 4.80 -9.574160501e-02 4.82 -9.574160501e-02 4.84 -9.574160501e-02 4.86 -9.574160501e-02 4.88 -9.574160501e-02 4.90 -9.574160501e-02 4.92 -9.574160501e-02 4.94 -9.574160501e-02 4.96 -9.574160501e-02 4.98 -9.574160501e-02 5.00 -9.574160501e-02 5.02 -9.574160501e-02 5.04 -9.574160501e-02 5.06 -9.574160501e-02 5.08 -9.574160501e-02 5.10 -9.574160501e-02 5.12 -9.574160501e-02 5.14 -9.574160501e-02 5.16 -9.574160501e-02 5.18 -9.574160501e-02 5.20 -9.574160501e-02 5.22 -9.574160501e-02 5.24 -9.574160501e-02 5.26 -9.574160501e-02 5.28 -9.574160501e-02 5.30 -9.574160501e-02 5.32 -9.574160501e-02 5.34 -9.574160501e-02 5.36 -9.574160501e-02 5.38 -9.574160501e-02 5.40 -9.574160501e-02 5.42 -9.574160501e-02 5.44 -9.574160501e-02 5.46 -9.574160501e-02 5.48 -9.574160501e-02 5.50 -9.574160501e-02 5.52 -9.574160501e-02 5.54 -9.574160501e-02 5.56 -9.574160501e-02 5.58 -9.574160501e-02 5.60 -9.574160501e-02 5.62 -9.574160501e-02 5.64 -9.574160501e-02 5.66 -9.574160501e-02 5.68 -9.574160501e-02 5.70 -9.574160501e-02 5.72 -9.574160501e-02 5.74 -9.574160501e-02 5.76 -9.574160501e-02 5.78 -9.574160501e-02 5.80 -9.574160501e-02 5.82 -9.574160501e-02 5.84 -9.574160501e-02 5.86 -9.574160501e-02 5.88 -9.574160501e-02 5.90 -9.574160501e-02 5.92 -9.574160501e-02 5.94 -9.574160501e-02 5.96 -9.574160501e-02 5.98 -9.574160501e-02 6.00 -9.574160501e-02