# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Samolyuk-G-D-Beland-L-K-Stocks-G-M-Stoller-R-E--Ni-Pd # implementation = 2016--Samolyuk-G-D--Ni-Pd--LAMMPS--ipr1 # composition = NiPd2 # 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 nan 0.98 4.976702662e+02 1.00 4.513358894e+02 1.02 4.104593707e+02 1.04 3.744447742e+02 1.06 3.428132372e+02 1.08 3.151268577e+02 1.10 2.909918136e+02 1.12 2.700328773e+02 1.14 2.518837986e+02 1.16 2.361822172e+02 1.18 2.225895129e+02 1.20 2.108009377e+02 1.22 2.005365764e+02 1.24 1.906277667e+02 1.26 1.802734699e+02 1.28 1.697341586e+02 1.30 1.592203065e+02 1.32 1.488607370e+02 1.34 1.387671516e+02 1.36 1.290358865e+02 1.38 1.197277466e+02 1.40 1.108698621e+02 1.42 1.024705879e+02 1.44 9.454367281e+01 1.46 8.709406333e+01 1.48 8.011351238e+01 1.50 7.358522928e+01 1.52 6.748430725e+01 1.54 6.178363858e+01 1.56 5.646609143e+01 1.58 5.151125856e+01 1.60 4.689879395e+01 1.62 4.261093384e+01 1.64 3.863187832e+01 1.66 3.494721366e+01 1.68 3.154328104e+01 1.70 2.840593635e+01 1.72 2.551926024e+01 1.74 2.286622377e+01 1.76 2.043043840e+01 1.78 1.819650803e+01 1.80 1.614869024e+01 1.82 1.427209347e+01 1.84 1.255337481e+01 1.86 1.098131140e+01 1.88 9.545802211e+00 1.90 8.236933445e+00 1.92 7.044811561e+00 1.94 5.959833692e+00 1.96 4.972848677e+00 1.98 4.075171006e+00 2.00 3.258061518e+00 2.02 2.511201222e+00 2.04 1.827418344e+00 2.06 1.202624250e+00 2.08 6.328546798e-01 2.10 1.143209532e-01 2.12 -3.569488198e-01 2.14 -7.862978036e-01 2.16 -1.179364681e+00 2.18 -1.541174898e+00 2.20 -1.874829353e+00 2.22 -2.183361643e+00 2.24 -2.457563746e+00 2.26 -2.696209912e+00 2.28 -2.901351505e+00 2.30 -3.075294783e+00 2.32 -3.220554497e+00 2.34 -3.339738660e+00 2.36 -3.435629057e+00 2.38 -3.511178339e+00 2.40 -3.569356320e+00 2.42 -3.612871075e+00 2.44 -3.643905551e+00 2.46 -3.664172468e+00 2.48 -3.674844025e+00 2.50 -3.676611244e+00 2.52 -3.671270661e+00 2.54 -3.660373090e+00 2.56 -3.644057486e+00 2.58 -3.622405463e+00 2.60 -3.595540128e+00 2.62 -3.563678987e+00 2.64 -3.527146824e+00 2.66 -3.486354851e+00 2.68 -3.441765953e+00 2.70 -3.393863894e+00 2.72 -3.343129968e+00 2.74 -3.289998016e+00 2.76 -3.234811950e+00 2.78 -3.177813680e+00 2.80 -3.119228287e+00 2.82 -3.059333187e+00 2.84 -2.998385345e+00 2.86 -2.936606339e+00 2.88 -2.874188617e+00 2.90 -2.811324015e+00 2.92 -2.748209779e+00 2.94 -2.685045801e+00 2.96 -2.622029166e+00 2.98 -2.559346159e+00 3.00 -2.497166278e+00 3.02 -2.435641492e+00 3.04 -2.374907359e+00 3.06 -2.315083005e+00 3.08 -2.256267355e+00 3.10 -2.198536382e+00 3.12 -2.141943218e+00 3.14 -2.086520708e+00 3.16 -2.032286044e+00 3.18 -1.979245270e+00 3.20 -1.927383961e+00 3.22 -1.876676853e+00 3.24 -1.827196165e+00 3.26 -1.779052631e+00 3.28 -1.732358904e+00 3.30 -1.687211887e+00 3.32 -1.643672238e+00 3.34 -1.601742105e+00 3.36 -1.561370503e+00 3.38 -1.522595110e+00 3.40 -1.485490603e+00 3.42 -1.450118073e+00 3.44 -1.416519354e+00 3.46 -1.384711658e+00 3.48 -1.354683098e+00 3.50 -1.326390929e+00 3.52 -1.299764025e+00 3.54 -1.274707299e+00 3.56 -1.251106434e+00 3.58 -1.228832770e+00 3.60 -1.207748292e+00 3.62 -1.187710726e+00 3.64 -1.168578741e+00 3.66 -1.150217508e+00 3.68 -1.132504714e+00 3.70 -1.115336720e+00 3.72 -1.098634202e+00 3.74 -1.082342937e+00 3.76 -1.066428840e+00 3.78 -1.050871973e+00 3.80 -1.035660491e+00 3.82 -1.020784535e+00 3.84 -1.006229855e+00 3.86 -9.919708617e-01 3.88 -9.779634069e-01 3.90 -9.641374998e-01 3.92 -9.503899659e-01 3.94 -9.366078779e-01 3.96 -9.227614909e-01 3.98 -9.088504381e-01 4.00 -8.948828690e-01 4.02 -8.808743688e-01 4.04 -8.668468327e-01 4.06 -8.528273261e-01 4.08 -8.388468992e-01 4.10 -8.249393677e-01 4.12 -8.111400636e-01 4.14 -7.974845537e-01 4.16 -7.840073240e-01 4.18 -7.707404348e-01 4.20 -7.577121923e-01 4.22 -7.449460971e-01 4.24 -7.324601245e-01 4.26 -7.202660597e-01 4.28 -7.083688475e-01 4.30 -6.967664215e-01 4.32 -6.854503308e-01 4.34 -6.744065973e-01 4.36 -6.636166034e-01 4.38 -6.530579818e-01 4.40 -6.427055407e-01 4.42 -6.325321848e-01 4.44 -6.225098604e-01 4.46 -6.126105046e-01 4.48 -6.028070185e-01 4.50 -5.930742517e-01 4.52 -5.833900042e-01 4.54 -5.737360669e-01 4.56 -5.640992690e-01 4.58 -5.544724437e-01 4.60 -5.448549275e-01 4.62 -5.352525493e-01 4.64 -5.256770223e-01 4.66 -5.161451351e-01 4.68 -5.066779927e-01 4.70 -4.973002585e-01 4.72 -4.880393914e-01 4.74 -4.789248844e-01 4.76 -4.699875481e-01 4.78 -4.612587558e-01 4.80 -4.527696489e-01 4.82 -4.445503833e-01 4.84 -4.366293383e-01 4.86 -4.290321989e-01 4.88 -4.217810233e-01 4.90 -4.148932937e-01 4.92 -4.083808599e-01 4.94 -4.022488661e-01 4.96 -3.964956168e-01 4.98 -3.911131425e-01 5.00 -3.860876901e-01 5.02 -3.814004507e-01 5.04 -3.770281531e-01 5.06 -3.729440755e-01 5.08 -3.691183943e-01 5.10 -3.655193561e-01 5.12 -3.621140785e-01 5.14 -3.588693753e-01 5.16 -3.557531350e-01 5.18 -3.527352686e-01 5.20 -3.497881632e-01 5.22 -3.468870924e-01 5.24 -3.440110344e-01 5.26 -3.411434327e-01 5.28 -3.382721229e-01 5.30 -3.353896087e-01 5.32 -3.324930584e-01 5.34 -3.295837265e-01 5.36 -3.266657286e-01 5.38 -3.237450878e-01 5.40 -3.208297236e-01 5.42 -3.179282921e-01 5.44 -3.150488166e-01 5.46 -3.121967615e-01 5.48 -3.093763941e-01 5.50 -3.065896116e-01 5.52 -3.038323850e-01 5.54 -3.010947826e-01 5.56 -2.983729326e-01 5.58 -2.956779142e-01 5.60 -2.930288374e-01 5.62 -2.904340905e-01 5.64 -2.878841190e-01 5.66 -2.853746071e-01 5.68 -2.829069283e-01 5.70 -2.804918298e-01 5.72 -2.781543561e-01 5.74 -2.759146592e-01 5.76 -2.737881408e-01 5.78 -2.717855588e-01 5.80 -2.699132079e-01 5.82 -2.681732304e-01 5.84 -2.665522577e-01 5.86 -2.650355625e-01 5.88 -2.636280072e-01 5.90 -2.623279051e-01 5.92 -2.611287084e-01 5.94 -2.600207420e-01 5.96 -2.589926455e-01 5.98 -2.580325686e-01 6.00 -2.571291648e-01