# 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 = Fe2Zr # 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 3.081549126e+02 1.16 2.819526787e+02 1.18 2.580554485e+02 1.20 2.362399242e+02 1.22 2.163044490e+02 1.24 1.980686588e+02 1.26 1.813711067e+02 1.28 1.660661956e+02 1.30 1.520226115e+02 1.32 1.391237652e+02 1.34 1.272676092e+02 1.36 1.163648565e+02 1.38 1.063365634e+02 1.40 9.711197439e+01 1.42 8.862684938e+01 1.44 8.082244139e+01 1.46 7.364538751e+01 1.48 6.704788082e+01 1.50 6.098704979e+01 1.52 5.542343111e+01 1.54 5.031944117e+01 1.56 4.563860028e+01 1.58 4.134575052e+01 1.60 3.740765427e+01 1.62 3.379344409e+01 1.64 3.047476950e+01 1.66 2.742634455e+01 1.68 2.462551621e+01 1.70 2.205120796e+01 1.72 1.968492473e+01 1.74 1.751025297e+01 1.76 1.551249091e+01 1.78 1.367831729e+01 1.80 1.199547838e+01 1.82 1.045257261e+01 1.84 9.038815583e+00 1.86 7.743985548e+00 1.88 6.558463766e+00 1.90 5.473359985e+00 1.92 4.480539996e+00 1.94 3.572575399e+00 1.96 2.742561707e+00 1.98 1.983995809e+00 2.00 1.290732857e+00 2.02 6.570069042e-01 2.04 7.748769974e-02 2.06 -4.526691425e-01 2.08 -9.378019017e-01 2.10 -1.381768178e+00 2.12 -1.787967775e+00 2.14 -2.159388483e+00 2.16 -2.498637924e+00 2.18 -2.808002190e+00 2.20 -3.089513766e+00 2.22 -3.345043865e+00 2.24 -3.576364810e+00 2.26 -3.785175130e+00 2.28 -3.973089225e+00 2.30 -4.141615642e+00 2.32 -4.292248611e+00 2.34 -4.426141261e+00 2.36 -4.544307715e+00 2.38 -4.647707473e+00 2.40 -4.737253398e+00 2.42 -4.813826542e+00 2.44 -4.878270486e+00 2.46 -4.931221630e+00 2.48 -4.973192472e+00 2.50 -5.004783661e+00 2.52 -5.026669756e+00 2.54 -5.039567311e+00 2.56 -5.044198128e+00 2.58 -5.041256089e+00 2.60 -5.031385269e+00 2.62 -5.015169034e+00 2.64 -4.993144758e+00 2.66 -4.965792587e+00 2.68 -4.933559015e+00 2.70 -4.896866825e+00 2.72 -4.856112426e+00 2.74 -4.811659082e+00 2.76 -4.763854097e+00 2.78 -4.713022203e+00 2.80 -4.659477378e+00 2.82 -4.603494106e+00 2.84 -4.545324807e+00 2.86 -4.485177738e+00 2.88 -4.423014580e+00 2.90 -4.358689460e+00 2.92 -4.292130405e+00 2.94 -4.223333295e+00 2.96 -4.152349665e+00 2.98 -4.079273444e+00 3.00 -4.004228016e+00 3.02 -3.927354783e+00 3.04 -3.848804064e+00 3.06 -3.768728823e+00 3.08 -3.687281396e+00 3.10 -3.604613166e+00 3.12 -3.520873753e+00 3.14 -3.436229055e+00 3.16 -3.350846205e+00 3.18 -3.264916116e+00 3.20 -3.178656688e+00 3.22 -3.092318968e+00 3.24 -3.006190711e+00 3.26 -2.920595773e+00 3.28 -2.835887933e+00 3.30 -2.752438391e+00 3.32 -2.670617438e+00 3.34 -2.590772426e+00 3.36 -2.513205503e+00 3.38 -2.438155163e+00 3.40 -2.365783014e+00 3.42 -2.296178398e+00 3.44 -2.229351237e+00 3.46 -2.165251297e+00 3.48 -2.103779579e+00 3.50 -2.044802593e+00 3.52 -1.988165416e+00 3.54 -1.933702570e+00 3.56 -1.881246413e+00 3.58 -1.830633169e+00 3.60 -1.781706954e+00 3.62 -1.734322270e+00 3.64 -1.688345406e+00 3.66 -1.643655162e+00 3.68 -1.600143235e+00 3.70 -1.557714537e+00 3.72 -1.516287617e+00 3.74 -1.475795274e+00 3.76 -1.436185323e+00 3.78 -1.397421338e+00 3.80 -1.359483104e+00 3.82 -1.322366377e+00 3.84 -1.286081578e+00 3.86 -1.250651149e+00 3.88 -1.216105547e+00 3.90 -1.182478211e+00 3.92 -1.149800130e+00 3.94 -1.118094873e+00 3.96 -1.087374852e+00 3.98 -1.057639353e+00 4.00 -1.028874421e+00 4.02 -1.001054366e+00 4.04 -9.741442400e-01 4.06 -9.481025426e-01 4.08 -9.228854279e-01 4.10 -8.984417628e-01 4.12 -8.747420601e-01 4.14 -8.517371673e-01 4.16 -8.293891805e-01 4.18 -8.076637885e-01 4.20 -7.865302877e-01 4.22 -7.659613840e-01 4.24 -7.459328768e-01 4.26 -7.264232912e-01 4.28 -7.074135032e-01 4.30 -6.888863851e-01 4.32 -6.708264851e-01 4.34 -6.532197474e-01 4.36 -6.360532732e-01 4.38 -6.193151199e-01 4.40 -6.029941355e-01 4.42 -5.870798224e-01 4.44 -5.715622277e-01 4.46 -5.564318538e-01 4.48 -5.416795873e-01 4.50 -5.272966424e-01 4.52 -5.132745155e-01 4.54 -4.996049496e-01 4.56 -4.862799057e-01 4.58 -4.732915411e-01 4.60 -4.606321917e-01 4.62 -4.482943583e-01 4.64 -4.362706956e-01 4.66 -4.245540044e-01 4.68 -4.131372244e-01 4.70 -4.020134296e-01 4.72 -3.911758236e-01 4.74 -3.806177369e-01 4.76 -3.703326239e-01 4.78 -3.603140609e-01 4.80 -3.505515088e-01 4.82 -3.410479753e-01 4.84 -3.317923091e-01 4.86 -3.227785808e-01 4.88 -3.140009710e-01 4.90 -3.054537708e-01 4.92 -2.971313808e-01 4.94 -2.890283103e-01 4.96 -2.811391768e-01 4.98 -2.734587048e-01 5.00 -2.659817246e-01 5.02 -2.587031714e-01 5.04 -2.516180837e-01 5.06 -2.447216021e-01 5.08 -2.380089674e-01 5.10 -2.314755191e-01 5.12 -2.251166938e-01 5.14 -2.189280229e-01 5.16 -2.129051309e-01 5.18 -2.070437330e-01 5.20 -2.013396331e-01 5.22 -1.957887211e-01 5.24 -1.903869707e-01 5.26 -1.851304362e-01 5.28 -1.800152502e-01 5.30 -1.750376203e-01 5.32 -1.701938261e-01 5.34 -1.654802156e-01 5.36 -1.608932018e-01 5.38 -1.564292592e-01 5.40 -1.520849192e-01 5.42 -1.478567665e-01 5.44 -1.437414342e-01 5.46 -1.397355996e-01 5.48 -1.358359786e-01 5.50 -1.320393207e-01 5.52 -1.283424038e-01 5.54 -1.247420278e-01 5.56 -1.212350085e-01 5.58 -1.178181718e-01 5.60 -1.144883463e-01 5.62 -1.112423569e-01 5.64 -1.080770175e-01 5.66 -1.049891240e-01 5.68 -1.019754469e-01 5.70 -9.903272478e-02 5.72 -9.615765701e-02 5.74 -9.334689804e-02 5.76 -9.059705186e-02 5.78 -8.790466785e-02 5.80 -8.526623826e-02 5.82 -8.267819774e-02 5.84 -8.013692566e-02 5.86 -7.763875200e-02 5.88 -7.517996747e-02 5.90 -7.275683902e-02 5.92 -7.036563164e-02 5.94 -6.800263770e-02 5.96 -6.566421483e-02 5.98 -6.334683342e-02 6.00 -6.104713467e-02