# 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 = CuZr2 # 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 3.215642915e+02 1.16 2.970348836e+02 1.18 2.744549014e+02 1.20 2.536505106e+02 1.22 2.344617195e+02 1.24 2.167449801e+02 1.26 2.003744688e+02 1.28 1.852399072e+02 1.30 1.712430102e+02 1.32 1.582949120e+02 1.34 1.463142144e+02 1.36 1.352257130e+02 1.38 1.249600135e+02 1.40 1.154532757e+02 1.42 1.066463930e+02 1.44 9.848407775e+01 1.46 9.091465125e+01 1.48 8.389047045e+01 1.50 7.736816070e+01 1.52 7.130834548e+01 1.54 6.567504110e+01 1.56 6.043526419e+01 1.58 5.555905117e+01 1.60 5.101957961e+01 1.62 4.679300276e+01 1.64 4.285803961e+01 1.66 3.919548028e+01 1.68 3.578781657e+01 1.70 3.261909917e+01 1.72 2.967468651e+01 1.74 2.694088577e+01 1.76 2.440452633e+01 1.78 2.205305640e+01 1.80 1.987504155e+01 1.82 1.785800276e+01 1.84 1.598960574e+01 1.86 1.425805504e+01 1.88 1.265235014e+01 1.90 1.116252443e+01 1.92 9.779806135e+00 1.94 8.496466707e+00 1.96 7.305615625e+00 1.98 6.201057529e+00 2.00 5.177195714e+00 2.02 4.228928674e+00 2.04 3.351539042e+00 2.06 2.540581410e+00 2.08 1.791782847e+00 2.10 1.101003712e+00 2.12 4.642487805e-01 2.14 -1.222840384e-01 2.16 -6.621318591e-01 2.18 -1.158545493e+00 2.20 -1.614496206e+00 2.22 -2.032748610e+00 2.24 -2.415913167e+00 2.26 -2.766463642e+00 2.28 -3.086742501e+00 2.30 -3.378899095e+00 2.32 -3.644916904e+00 2.34 -3.886582288e+00 2.36 -4.105529407e+00 2.38 -4.303263825e+00 2.40 -4.481195357e+00 2.42 -4.640681708e+00 2.44 -4.783045225e+00 2.46 -4.909594209e+00 2.48 -5.021609179e+00 2.50 -5.120312740e+00 2.52 -5.206833498e+00 2.54 -5.282248584e+00 2.56 -5.347530749e+00 2.58 -5.403251990e+00 2.60 -5.449915302e+00 2.62 -5.487987959e+00 2.64 -5.517937005e+00 2.66 -5.540229949e+00 2.68 -5.555363004e+00 2.70 -5.563836678e+00 2.72 -5.565902780e+00 2.74 -5.561718298e+00 2.76 -5.551520159e+00 2.78 -5.535589567e+00 2.80 -5.514240924e+00 2.82 -5.487771561e+00 2.84 -5.456472347e+00 2.86 -5.420619768e+00 2.88 -5.380479234e+00 2.90 -5.336310391e+00 2.92 -5.288371914e+00 2.94 -5.236924431e+00 2.96 -5.182231215e+00 2.98 -5.124557009e+00 3.00 -5.064165651e+00 3.02 -5.001317366e+00 3.04 -4.936390674e+00 3.06 -4.869713744e+00 3.08 -4.801356615e+00 3.10 -4.731418550e+00 3.12 -4.660015031e+00 3.14 -4.587284807e+00 3.16 -4.513369678e+00 3.18 -4.438419331e+00 3.20 -4.362580466e+00 3.22 -4.285989448e+00 3.24 -4.208773132e+00 3.26 -4.131059722e+00 3.28 -4.052966191e+00 3.30 -3.974599342e+00 3.32 -3.896060989e+00 3.34 -3.817450972e+00 3.36 -3.738867594e+00 3.38 -3.660406304e+00 3.40 -3.582155322e+00 3.42 -3.504205729e+00 3.44 -3.426633572e+00 3.46 -3.349513123e+00 3.48 -3.272914249e+00 3.50 -3.196902879e+00 3.52 -3.121540940e+00 3.54 -3.046885788e+00 3.56 -2.972989337e+00 3.58 -2.899897125e+00 3.60 -2.827647559e+00 3.62 -2.756271519e+00 3.64 -2.685792458e+00 3.66 -2.616227100e+00 3.68 -2.547586801e+00 3.70 -2.479879606e+00 3.72 -2.413113014e+00 3.74 -2.347297330e+00 3.76 -2.282449419e+00 3.78 -2.218596448e+00 3.80 -2.155779047e+00 3.82 -2.094053185e+00 3.84 -2.033490015e+00 3.86 -1.974173148e+00 3.88 -1.916193259e+00 3.90 -1.859640525e+00 3.92 -1.804591151e+00 3.94 -1.751119485e+00 3.96 -1.699259542e+00 3.98 -1.649024271e+00 4.00 -1.600399304e+00 4.02 -1.553345610e+00 4.04 -1.507804155e+00 4.06 -1.463701516e+00 4.08 -1.420955532e+00 4.10 -1.379475692e+00 4.12 -1.339186642e+00 4.14 -1.300000528e+00 4.16 -1.261840645e+00 4.18 -1.224637006e+00 4.20 -1.188327089e+00 4.22 -1.152856254e+00 4.24 -1.118177956e+00 4.26 -1.084253887e+00 4.28 -1.051054088e+00 4.30 -1.018557034e+00 4.32 -9.867496599e-01 4.34 -9.556272345e-01 4.36 -9.251930091e-01 4.38 -8.954575281e-01 4.40 -8.664375444e-01 4.42 -8.381545156e-01 4.44 -8.106327252e-01 4.46 -7.838971420e-01 4.48 -7.579711912e-01 4.50 -7.328746422e-01 4.52 -7.086218156e-01 4.54 -6.852202754e-01 4.56 -6.626701022e-01 4.58 -6.409637660e-01 4.60 -6.200865402e-01 4.62 -6.000173434e-01 4.64 -5.807298646e-01 4.66 -5.621938243e-01 4.68 -5.443762417e-01 4.70 -5.272426070e-01 4.72 -5.107578955e-01 4.74 -4.948873878e-01 4.76 -4.795972931e-01 4.78 -4.648551850e-01 4.80 -4.506220026e-01 4.82 -4.368866843e-01 4.84 -4.236121126e-01 4.86 -4.107729041e-01 4.88 -3.983453428e-01 4.90 -3.863072512e-01 4.92 -3.746378429e-01 4.94 -3.633175662e-01 4.96 -3.523279488e-01 4.98 -3.416514497e-01 5.00 -3.312713213e-01 5.02 -3.211714880e-01 5.04 -3.113364401e-01 5.06 -3.017511496e-01 5.08 -2.924010067e-01 5.10 -2.832717826e-01 5.12 -2.743496202e-01 5.14 -2.656210561e-01 5.16 -2.570730779e-01 5.18 -2.486932214e-01 5.20 -2.404697080e-01 5.22 -2.323916272e-01 5.24 -2.244491618e-01 5.26 -2.166338519e-01 5.28 -2.089388913e-01 5.30 -2.013594396e-01 5.32 -1.938929310e-01 5.34 -1.865393524e-01 5.36 -1.793014553e-01 5.38 -1.721848676e-01 5.40 -1.651980660e-01 5.42 -1.583521803e-01 5.44 -1.516606112e-01 5.46 -1.451384610e-01 5.48 -1.388017990e-01 5.50 -1.326668095e-01 5.52 -1.267488853e-01 5.54 -1.210617449e-01 5.56 -1.156166502e-01 5.58 -1.104217928e-01 5.60 -1.054815897e-01 5.62 -1.007969763e-01 5.64 -9.636577781e-02 5.66 -9.218241860e-02 5.68 -8.823835887e-02 5.70 -8.452263023e-02 5.72 -8.102241200e-02 5.74 -7.772360009e-02 5.76 -7.461133197e-02 5.78 -7.167044360e-02 5.80 -6.888584627e-02 5.82 -6.624282071e-02 5.84 -6.372723338e-02 5.86 -6.132568430e-02 5.88 -5.902559798e-02 5.90 -5.681527027e-02 5.92 -5.468388288e-02 5.94 -5.262149678e-02 5.96 -5.061903352e-02 5.98 -4.866825255e-02 6.00 -4.676173022e-02