# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Y # implementation = 2015--Kim-K-H--Mg-Y--LAMMPS--ipr1 # composition = Mg2Y # 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 9.564267718e+01 1.06 9.131696628e+01 1.08 8.716896951e+01 1.10 8.319167382e+01 1.12 7.937833890e+01 1.14 7.572248646e+01 1.16 7.221789019e+01 1.18 6.885856583e+01 1.20 6.563876192e+01 1.22 6.255295062e+01 1.24 5.959581918e+01 1.26 5.676226147e+01 1.28 5.404737005e+01 1.30 5.144642843e+01 1.32 4.895490368e+01 1.34 4.656843931e+01 1.36 4.428284847e+01 1.38 4.209410730e+01 1.40 3.999834872e+01 1.42 3.799185626e+01 1.44 3.607105832e+01 1.46 3.423252250e+01 1.48 3.247295022e+01 1.50 3.078917158e+01 1.52 2.917814035e+01 1.54 2.763692918e+01 1.56 2.616272504e+01 1.58 2.475282476e+01 1.60 2.340463080e+01 1.62 2.211564715e+01 1.64 2.088347545e+01 1.66 1.970581115e+01 1.68 1.858043992e+01 1.70 1.750523418e+01 1.72 1.647814971e+01 1.74 1.549722244e+01 1.76 1.456056536e+01 1.78 1.366636553e+01 1.80 1.281288124e+01 1.82 1.199843922e+01 1.84 1.122143201e+01 1.86 1.048031545e+01 1.88 9.773606170e+00 1.90 9.099879286e+00 1.92 8.457766123e+00 1.94 7.845952037e+00 1.96 7.263174334e+00 1.98 6.708220250e+00 2.00 6.179925031e+00 2.02 5.677170063e+00 2.04 5.198881095e+00 2.06 4.744026512e+00 2.08 4.311615696e+00 2.10 3.900697424e+00 2.12 3.510358355e+00 2.14 3.139721548e+00 2.16 2.787945062e+00 2.18 2.454220592e+00 2.20 2.137772167e+00 2.22 1.837854892e+00 2.24 1.553753743e+00 2.26 1.284782406e+00 2.28 1.030282163e+00 2.30 7.896208165e-01 2.32 5.621916581e-01 2.34 3.474124774e-01 2.36 1.447246082e-01 2.38 -4.640799064e-02 2.40 -2.264996148e-01 2.42 -3.960436654e-01 2.44 -5.555134622e-01 2.46 -7.053630300e-01 2.48 -8.460278508e-01 2.50 -9.779255912e-01 2.52 -1.101456797e+00 2.54 -1.217005568e+00 2.56 -1.324940196e+00 2.58 -1.425613829e+00 2.60 -1.519365044e+00 2.62 -1.606518128e+00 2.64 -1.687384253e+00 2.66 -1.762261532e+00 2.68 -1.831435649e+00 2.70 -1.895180359e+00 2.72 -1.953757950e+00 2.74 -2.007419703e+00 2.76 -2.056406323e+00 2.78 -2.100948360e+00 2.80 -2.141266610e+00 2.82 -2.177572505e+00 2.84 -2.210068480e+00 2.86 -2.238948338e+00 2.88 -2.264397586e+00 2.90 -2.286593772e+00 2.92 -2.305706799e+00 2.94 -2.321899233e+00 2.96 -2.335327372e+00 2.98 -2.346195537e+00 3.00 -2.354709132e+00 3.02 -2.360703971e+00 3.04 -2.364490764e+00 3.06 -2.366193848e+00 3.08 -2.365932052e+00 3.10 -2.363818924e+00 3.12 -2.359962941e+00 3.14 -2.354467719e+00 3.16 -2.347432206e+00 3.18 -2.338950876e+00 3.20 -2.329113910e+00 3.22 -2.318007372e+00 3.24 -2.305713377e+00 3.26 -2.292310254e+00 3.28 -2.277872701e+00 3.30 -2.262471937e+00 3.32 -2.246175842e+00 3.34 -2.229049097e+00 3.36 -2.211153320e+00 3.38 -2.192547187e+00 3.40 -2.173286560e+00 3.42 -2.153424602e+00 3.44 -2.133011891e+00 3.46 -2.112096529e+00 3.48 -2.090724245e+00 3.50 -2.068938497e+00 3.52 -2.046780566e+00 3.54 -2.024289650e+00 3.56 -2.001502954e+00 3.58 -1.978455772e+00 3.60 -1.955181570e+00 3.62 -1.931712157e+00 3.64 -1.908096946e+00 3.66 -1.884458047e+00 3.68 -1.860690402e+00 3.70 -1.836725047e+00 3.72 -1.812699163e+00 3.74 -1.788635459e+00 3.76 -1.764555368e+00 3.78 -1.740479095e+00 3.80 -1.716425679e+00 3.82 -1.692413040e+00 3.84 -1.668458032e+00 3.86 -1.644576489e+00 3.88 -1.620783274e+00 3.90 -1.597092320e+00 3.92 -1.573516673e+00 3.94 -1.550068534e+00 3.96 -1.526759299e+00 3.98 -1.503599591e+00 4.00 -1.480599303e+00 4.02 -1.457767626e+00 4.04 -1.435113087e+00 4.06 -1.412643577e+00 4.08 -1.390366384e+00 4.10 -1.368288218e+00 4.12 -1.346415244e+00 4.14 -1.324753106e+00 4.16 -1.303306950e+00 4.18 -1.282081453e+00 4.20 -1.261080845e+00 4.22 -1.240308930e+00 4.24 -1.219769107e+00 4.26 -1.199464393e+00 4.28 -1.179397443e+00 4.30 -1.159570565e+00 4.32 -1.139985742e+00 4.34 -1.120644646e+00 4.36 -1.101548657e+00 4.38 -1.082698879e+00 4.40 -1.064096153e+00 4.42 -1.045741071e+00 4.44 -1.027633995e+00 4.46 -1.009775063e+00 4.48 -9.921642064e-01 4.50 -9.748011613e-01 4.52 -9.576854788e-01 4.54 -9.408165368e-01 4.56 -9.241935505e-01 4.58 -9.078155823e-01 4.60 -8.916815514e-01 4.62 -8.757902430e-01 4.64 -8.601403171e-01 4.66 -8.447303163e-01 4.68 -8.295586747e-01 4.70 -8.146237245e-01 4.72 -7.999237038e-01 4.74 -7.854567634e-01 4.76 -7.712209729e-01 4.78 -7.572143277e-01 4.80 -7.434347542e-01 4.82 -7.298801161e-01 4.84 -7.165482190e-01 4.86 -7.034368164e-01 4.88 -6.905436138e-01 4.90 -6.778662738e-01 4.92 -6.654024203e-01 4.94 -6.531496425e-01 4.96 -6.411054993e-01 4.98 -6.292675226e-01 5.00 -6.176332210e-01 5.02 -6.062000834e-01 5.04 -5.949655816e-01 5.06 -5.839271742e-01 5.08 -5.730823085e-01 5.10 -5.624284238e-01 5.12 -5.519694225e-01 5.14 -5.421442192e-01 5.16 -5.345082854e-01 5.18 -5.271668106e-01 5.20 -5.156148758e-01 5.22 -5.065357289e-01 5.24 -4.976022007e-01 5.26 -4.888126461e-01 5.28 -4.801654045e-01 5.30 -4.716588020e-01 5.32 -4.632911531e-01 5.34 -4.550607630e-01 5.36 -4.469659289e-01 5.38 -4.390049422e-01 5.40 -4.311760897e-01 5.42 -4.234776555e-01 5.44 -4.159079222e-01 5.46 -4.084651721e-01 5.48 -4.011476892e-01 5.50 -3.939537595e-01 5.52 -3.868816729e-01 5.54 -3.799297240e-01 5.56 -3.730962130e-01 5.58 -3.663794470e-01 5.60 -3.597777406e-01 5.62 -3.532894170e-01 5.64 -3.469128087e-01 5.66 -3.406462580e-01 5.68 -3.344881182e-01 5.70 -3.284367540e-01 5.72 -3.224905419e-01 5.74 -3.166478712e-01 5.76 -3.109071441e-01 5.78 -3.052667765e-01 5.80 -2.997251984e-01 5.82 -2.942808539e-01 5.84 -2.889322024e-01 5.86 -2.836777180e-01 5.88 -2.785158906e-01 5.90 -2.734452257e-01 5.92 -2.681347280e-01 5.94 -2.583043242e-01 5.96 -2.300030685e-01 5.98 -1.471241753e-01 6.00 -3.708344219e-22