# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = FeZr2 # 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 2024-04-11 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 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 3.898751095e+02 1.16 3.593495059e+02 1.18 3.313000430e+02 1.20 3.055052568e+02 1.22 2.817620678e+02 1.24 2.598878135e+02 1.26 2.397201528e+02 1.28 2.211138080e+02 1.30 2.039371097e+02 1.32 1.880702857e+02 1.34 1.734044715e+02 1.36 1.598411130e+02 1.38 1.472916995e+02 1.40 1.356769636e+02 1.42 1.249252736e+02 1.44 1.149711998e+02 1.46 1.057550367e+02 1.48 9.722283163e+01 1.50 8.932583814e+01 1.52 8.201921441e+01 1.54 7.526057300e+01 1.56 6.900930407e+01 1.58 6.322681321e+01 1.60 5.787704596e+01 1.62 5.292667958e+01 1.64 4.834500941e+01 1.66 4.410370694e+01 1.68 4.017664366e+01 1.70 3.653988463e+01 1.72 3.317158313e+01 1.74 3.005181745e+01 1.76 2.716236082e+01 1.78 2.448649234e+01 1.80 2.200937438e+01 1.82 1.971788767e+01 1.84 1.759841988e+01 1.86 1.563810302e+01 1.88 1.382488111e+01 1.90 1.214774731e+01 1.92 1.059679375e+01 1.94 9.163013263e+00 1.96 7.838083640e+00 1.98 6.614234238e+00 2.00 5.484197110e+00 2.02 4.441188851e+00 2.04 3.478904308e+00 2.06 2.591499827e+00 2.08 1.773554025e+00 2.10 1.020041991e+00 2.12 3.263147704e-01 2.14 -3.119095329e-01 2.16 -8.985393763e-01 2.18 -1.437143223e+00 2.20 -1.930991496e+00 2.22 -2.383143966e+00 2.24 -2.796500618e+00 2.26 -3.173807670e+00 2.28 -3.517648677e+00 2.30 -3.830373448e+00 2.32 -4.114125058e+00 2.34 -4.370825086e+00 2.36 -4.602241161e+00 2.38 -4.810035829e+00 2.40 -4.995815430e+00 2.42 -5.161176003e+00 2.44 -5.307710394e+00 2.46 -5.437013614e+00 2.48 -5.550652965e+00 2.50 -5.650125245e+00 2.52 -5.736812500e+00 2.54 -5.811987920e+00 2.56 -5.876878669e+00 2.58 -5.932233443e+00 2.60 -5.978666997e+00 2.62 -6.016726580e+00 2.64 -6.046919079e+00 2.66 -6.069705853e+00 2.68 -6.085525438e+00 2.70 -6.094751147e+00 2.72 -6.097404694e+00 2.74 -6.093406151e+00 2.76 -6.082747033e+00 2.78 -6.065464581e+00 2.80 -6.041641928e+00 2.82 -6.011366082e+00 2.84 -5.974744740e+00 2.86 -5.931902514e+00 2.88 -5.882987424e+00 2.90 -5.828178649e+00 2.92 -5.767692726e+00 2.94 -5.701786281e+00 2.96 -5.630754576e+00 2.98 -5.554926234e+00 3.00 -5.474655326e+00 3.02 -5.390312501e+00 3.04 -5.302269358e+00 3.06 -5.210924810e+00 3.08 -5.116654693e+00 3.10 -5.019841524e+00 3.12 -4.920867365e+00 3.14 -4.820130318e+00 3.16 -4.718031360e+00 3.18 -4.614984638e+00 3.20 -4.511410651e+00 3.22 -4.407730165e+00 3.24 -4.304357417e+00 3.26 -4.201693455e+00 3.28 -4.100079305e+00 3.30 -3.999765318e+00 3.32 -3.900983616e+00 3.34 -3.803948782e+00 3.36 -3.708848585e+00 3.38 -3.615835401e+00 3.40 -3.525017215e+00 3.42 -3.436466917e+00 3.44 -3.350204569e+00 3.46 -3.266215257e+00 3.48 -3.184451910e+00 3.50 -3.104842577e+00 3.52 -3.027297553e+00 3.54 -2.951715698e+00 3.56 -2.877989649e+00 3.58 -2.806009886e+00 3.60 -2.735667762e+00 3.62 -2.666857746e+00 3.64 -2.599479134e+00 3.66 -2.533437521e+00 3.68 -2.468646290e+00 3.70 -2.405028343e+00 3.72 -2.342518219e+00 3.74 -2.281064627e+00 3.76 -2.220633263e+00 3.78 -2.161209588e+00 3.80 -2.102800994e+00 3.82 -2.045437696e+00 3.84 -1.989171575e+00 3.86 -1.934072483e+00 3.88 -1.880221893e+00 3.90 -1.827704446e+00 3.92 -1.776593543e+00 3.94 -1.726963503e+00 3.96 -1.678849547e+00 3.98 -1.632267558e+00 4.00 -1.587207480e+00 4.02 -1.543635941e+00 4.04 -1.501500922e+00 4.06 -1.460737378e+00 4.08 -1.421272857e+00 4.10 -1.383027210e+00 4.12 -1.345938279e+00 4.14 -1.309930263e+00 4.16 -1.274939553e+00 4.18 -1.240909137e+00 4.20 -1.207788761e+00 4.22 -1.175534646e+00 4.24 -1.144108918e+00 4.26 -1.113478896e+00 4.28 -1.083616332e+00 4.30 -1.054496658e+00 4.32 -1.026098296e+00 4.34 -9.984020462e-01 4.36 -9.713905617e-01 4.38 -9.450479172e-01 4.40 -9.193592577e-01 4.42 -8.943105223e-01 4.44 -8.698882332e-01 4.46 -8.460793358e-01 4.48 -8.228710829e-01 4.50 -8.002509506e-01 4.52 -7.782065816e-01 4.54 -7.567257456e-01 4.56 -7.357963155e-01 4.58 -7.154062513e-01 4.60 -6.955435923e-01 4.62 -6.761964522e-01 4.64 -6.573530170e-01 4.66 -6.390015439e-01 4.68 -6.211303604e-01 4.70 -6.037278629e-01 4.72 -5.867825134e-01 4.74 -5.702828363e-01 4.76 -5.542174124e-01 4.78 -5.385748721e-01 4.80 -5.233356080e-01 4.82 -5.085062817e-01 4.84 -4.940656842e-01 4.86 -4.800025804e-01 4.88 -4.663057157e-01 4.90 -4.529638015e-01 4.92 -4.399654990e-01 4.94 -4.272994035e-01 4.96 -4.149540282e-01 4.98 -4.029177903e-01 5.00 -3.911789991e-01 5.02 -3.797258483e-01 5.04 -3.685464152e-01 5.06 -3.576286676e-01 5.08 -3.469604830e-01 5.10 -3.365296827e-01 5.12 -3.263240841e-01 5.14 -3.163315778e-01 5.16 -3.065402311e-01 5.18 -2.969384246e-01 5.20 -2.875150251e-01 5.22 -2.782595967e-01 5.24 -2.691626512e-01 5.26 -2.602159337e-01 5.28 -2.514127370e-01 5.30 -2.427482291e-01 5.32 -2.342197756e-01 5.34 -2.258272278e-01 5.36 -2.175731451e-01 5.38 -2.094629140e-01 5.40 -2.015047271e-01 5.42 -1.937093931e-01 5.44 -1.860899590e-01 5.46 -1.786611445e-01 5.48 -1.714386106e-01 5.50 -1.644381095e-01 5.52 -1.576745804e-01 5.54 -1.511612681e-01 5.56 -1.449089410e-01 5.58 -1.389252787e-01 5.60 -1.332141649e-01 5.62 -1.277759898e-01 5.64 -1.226080101e-01 5.66 -1.177040620e-01 5.68 -1.130549978e-01 5.70 -1.086492207e-01 5.72 -1.044732602e-01 5.74 -1.005123401e-01 5.76 -9.675090286e-02 5.78 -9.317306638e-02 5.80 -8.976300024e-02 5.82 -8.650522039e-02 5.84 -8.338480636e-02 5.86 -8.038755073e-02 5.88 -7.750005295e-02 5.90 -7.470977005e-02 5.92 -7.200503684e-02 5.94 -6.937506654e-02 5.96 -6.680994169e-02 5.98 -6.430060319e-02 6.00 -6.183884383e-02