# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = Mg2Zn # 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 nan 1.00 nan 1.02 nan 1.04 -7.699906984e+01 1.06 -6.629126539e+01 1.08 -5.668411571e+01 1.10 -4.808029921e+01 1.12 -4.039035132e+01 1.14 -3.353206824e+01 1.16 -2.742995391e+01 1.18 -2.201470717e+01 1.20 -1.722274639e+01 1.22 -1.299576877e+01 1.24 -9.280341985e+00 1.26 -6.027525912e+00 1.28 -3.192522163e+00 1.30 -7.343496456e-01 1.32 1.384455880e+00 1.34 3.198119803e+00 1.36 4.737885956e+00 1.38 6.032254577e+00 1.40 7.107202424e+00 1.42 7.986386221e+00 1.44 8.691330760e+00 1.46 9.241602642e+00 1.48 9.654970813e+00 1.50 9.947554766e+00 1.52 1.013396138e+01 1.54 1.022741115e+01 1.56 1.023985469e+01 1.58 1.018208011e+01 1.60 1.006381204e+01 1.62 9.893802821e+00 1.64 9.679916584e+00 1.66 9.429206567e+00 1.68 9.147986347e+00 1.70 8.841895319e+00 1.72 8.515958943e+00 1.74 8.174644079e+00 1.76 7.821909848e+00 1.78 7.461254311e+00 1.80 7.095757324e+00 1.82 6.728119818e+00 1.84 6.360699838e+00 1.86 5.995545525e+00 1.88 5.634425338e+00 1.90 5.278855692e+00 1.92 4.930126235e+00 1.94 4.589322934e+00 1.96 4.257349169e+00 1.98 3.934944952e+00 2.00 3.622704474e+00 2.02 3.321092059e+00 2.04 3.030456704e+00 2.06 2.751045276e+00 2.08 2.483014513e+00 2.10 2.226441898e+00 2.12 1.981335516e+00 2.14 1.747642976e+00 2.16 1.525259473e+00 2.18 1.314035060e+00 2.20 1.113781204e+00 2.22 9.242766874e-01 2.24 7.452729012e-01 2.26 5.764985926e-01 2.28 4.176641137e-01 2.30 2.684652088e-01 2.32 1.285863903e-01 2.34 -2.296067725e-03 2.36 -1.245114769e-01 2.38 -2.383923979e-01 2.40 -3.442725835e-01 2.42 -4.424851831e-01 2.44 -5.333611752e-01 2.46 -6.172280145e-01 2.48 -6.944084648e-01 2.50 -7.652196065e-01 2.52 -8.299719947e-01 2.54 -8.889689582e-01 2.56 -9.425060203e-01 2.58 -9.908704321e-01 2.60 -1.034340803e+00 2.62 -1.073186820e+00 2.64 -1.107669048e+00 2.66 -1.138038790e+00 2.68 -1.164538024e+00 2.70 -1.187399375e+00 2.72 -1.206846150e+00 2.74 -1.223092402e+00 2.76 -1.236343039e+00 2.78 -1.246793954e+00 2.80 -1.254632189e+00 2.82 -1.260036114e+00 2.84 -1.263175630e+00 2.86 -1.264212386e+00 2.88 -1.263299999e+00 2.90 -1.260584302e+00 2.92 -1.256203579e+00 2.94 -1.250288819e+00 2.96 -1.242964021e+00 2.98 -1.234350101e+00 3.00 -1.224561520e+00 3.02 -1.213682730e+00 3.04 -1.201824293e+00 3.06 -1.189078746e+00 3.08 -1.175533091e+00 3.10 -1.161269040e+00 3.12 -1.146363246e+00 3.14 -1.130887540e+00 3.16 -1.114909149e+00 3.18 -1.098490922e+00 3.20 -1.081691535e+00 3.22 -1.064565704e+00 3.24 -1.047164380e+00 3.26 -1.029534943e+00 3.28 -1.011721386e+00 3.30 -9.937644986e-01 3.32 -9.757020337e-01 3.34 -9.575688763e-01 3.36 -9.393972013e-01 3.38 -9.212166258e-01 3.40 -9.030543554e-01 3.42 -8.849353233e-01 3.44 -8.668823241e-01 3.46 -8.489161412e-01 3.48 -8.310556684e-01 3.50 -8.133180262e-01 3.52 -7.957186720e-01 3.54 -7.782715056e-01 3.56 -7.609889698e-01 3.58 -7.438821448e-01 3.60 -7.269608398e-01 3.62 -7.102336783e-01 3.64 -6.937081803e-01 3.66 -6.773908395e-01 3.68 -6.612871972e-01 3.70 -6.454019118e-01 3.72 -6.297388251e-01 3.74 -6.143010247e-01 3.76 -5.990909039e-01 3.78 -5.841102174e-01 3.80 -5.693601349e-01 3.82 -5.548412915e-01 3.84 -5.405538352e-01 3.86 -5.264974725e-01 3.88 -5.126715111e-01 3.90 -4.990749003e-01 3.92 -4.857062693e-01 3.94 -4.725639638e-01 3.96 -4.596460800e-01 3.98 -4.469504973e-01 4.00 -4.344749088e-01 4.02 -4.222168502e-01 4.04 -4.101737274e-01 4.06 -3.983428419e-01 4.08 -3.867214148e-01 4.10 -3.753066098e-01 4.12 -3.640955540e-01 4.14 -3.530853574e-01 4.16 -3.422731311e-01 4.18 -3.316560037e-01 4.20 -3.212311366e-01 4.22 -3.109957373e-01 4.24 -3.009470714e-01 4.26 -2.910824734e-01 4.28 -2.813993558e-01 4.30 -2.718952163e-01 4.32 -2.625676447e-01 4.34 -2.534143276e-01 4.36 -2.444330527e-01 4.38 -2.356217114e-01 4.40 -2.269783017e-01 4.42 -2.185009294e-01 4.44 -2.101878098e-01 4.46 -2.020372692e-01 4.48 -1.940477464e-01 4.50 -1.862177940e-01 4.52 -1.785460812e-01 4.54 -1.710313956e-01 4.56 -1.636726456e-01 4.58 -1.564688626e-01 4.60 -1.494192019e-01 4.62 -1.425229428e-01 4.64 -1.357794856e-01 4.66 -1.291883460e-01 4.68 -1.227491453e-01 4.70 -1.164615960e-01 4.72 -1.103254822e-01 4.74 -1.043406342e-01 4.76 -9.850689827e-02 4.78 -9.282410186e-02 4.80 -8.729201458e-02 4.82 -8.191030760e-02 4.84 -7.667851258e-02 4.86 -7.159598215e-02 4.88 -6.666185433e-02 4.90 -6.187502243e-02 4.92 -5.723411249e-02 4.94 -5.273746921e-02 4.96 -4.838315127e-02 4.98 -4.416893625e-02 5.00 -4.009233457e-02 5.02 -3.615061176e-02 5.04 -3.234081765e-02 5.06 -2.865982072e-02 5.08 -2.510434608e-02 5.10 -2.167101489e-02 5.12 -1.832902891e-02 5.14 -1.319308552e-02 5.16 2.892722507e-03 5.18 2.173603564e-02 5.20 1.194231911e-02 5.22 1.355828884e-02 5.24 1.511200651e-02 5.26 1.660571923e-02 5.28 1.804157118e-02 5.30 1.942160087e-02 5.32 2.074774157e-02 5.34 2.202182442e-02 5.36 2.324558336e-02 5.38 2.442066144e-02 5.40 2.554861780e-02 5.42 2.663093496e-02 5.44 2.766902599e-02 5.46 2.866424131e-02 5.48 2.961787493e-02 5.50 3.053117001e-02 5.52 3.140532375e-02 5.54 3.224149148e-02 5.56 3.304079023e-02 5.58 3.380430156e-02 5.60 3.453307400e-02 5.62 3.522812502e-02 5.64 3.589044257e-02 5.66 3.652098654e-02 5.68 3.712068977e-02 5.70 3.769045907e-02 5.72 3.823117607e-02 5.74 3.874369793e-02 5.76 3.922885805e-02 5.78 3.968746672e-02 5.80 4.012031167e-02 5.82 4.052815869e-02 5.84 4.091175213e-02 5.86 4.127181548e-02 5.88 4.160905181e-02 5.90 4.192414433e-02 5.92 4.200524543e-02 5.94 3.916405854e-02 5.96 2.741950810e-02 5.98 6.435711118e-03 6.00 -4.796853696e-23