# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Ca # implementation = 2015--Kim-K-H--Ca--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Ca Ca 0.02 3.875105303e+02 0.04 3.732756232e+02 0.06 3.595425347e+02 0.08 3.462941174e+02 0.10 3.335137947e+02 0.12 3.211855427e+02 0.14 3.092938716e+02 0.16 2.978238088e+02 0.18 2.867608816e+02 0.20 2.760911013e+02 0.22 2.658009470e+02 0.24 2.558773506e+02 0.26 2.463076818e+02 0.28 2.370797338e+02 0.30 2.281817096e+02 0.32 2.196022081e+02 0.34 2.113302119e+02 0.36 2.033550738e+02 0.38 1.956665053e+02 0.40 1.882545647e+02 0.42 1.811096453e+02 0.44 1.742224648e+02 0.46 1.675840544e+02 0.48 1.611857488e+02 0.50 1.550191754e+02 0.52 1.490762457e+02 0.54 1.433491450e+02 0.56 1.378303238e+02 0.58 1.325124891e+02 0.60 1.273885955e+02 0.62 1.224518375e+02 0.64 1.176956410e+02 0.66 1.131136561e+02 0.68 1.086997495e+02 0.70 1.044479972e+02 0.72 1.003526776e+02 0.74 9.640826465e+01 0.76 9.260942171e+01 0.78 8.895099480e+01 0.80 8.542800673e+01 0.82 8.203565116e+01 0.84 7.876928686e+01 0.86 7.562443224e+01 0.88 7.259675996e+01 0.90 6.968209181e+01 0.92 6.687639365e+01 0.94 6.417577062e+01 0.96 6.157646248e+01 0.98 5.907483902e+01 1.00 5.666739576e+01 1.02 5.435074967e+01 1.04 5.212163509e+01 1.06 4.997689979e+01 1.08 4.791350111e+01 1.10 4.592850230e+01 1.12 4.401906891e+01 1.14 4.218246533e+01 1.16 4.041605147e+01 1.18 3.871727947e+01 1.20 3.708369064e+01 1.22 3.551291238e+01 1.24 3.400265528e+01 1.26 3.255071029e+01 1.28 3.115494595e+01 1.30 2.981330582e+01 1.32 2.852380584e+01 1.34 2.728453191e+01 1.36 2.609363748e+01 1.38 2.494934126e+01 1.40 2.384992496e+01 1.42 2.279373115e+01 1.44 2.177916117e+01 1.46 2.080467309e+01 1.48 1.986877981e+01 1.50 1.897004713e+01 1.52 1.810709195e+01 1.54 1.727858050e+01 1.56 1.648322665e+01 1.58 1.571979024e+01 1.60 1.498707552e+01 1.62 1.428392962e+01 1.64 1.360924102e+01 1.66 1.296193816e+01 1.68 1.234098804e+01 1.70 1.174539486e+01 1.72 1.117419878e+01 1.74 1.062647460e+01 1.76 1.010133061e+01 1.78 9.597907390e+00 1.80 9.115376686e+00 1.82 8.652940335e+00 1.84 8.209829200e+00 1.86 7.785302159e+00 1.88 7.378645117e+00 1.90 6.989170062e+00 1.92 6.616214148e+00 1.94 6.259138805e+00 1.96 5.917328891e+00 1.98 5.590191860e+00 2.00 5.277156967e+00 2.02 4.977674495e+00 2.04 4.691215017e+00 2.06 4.417268669e+00 2.08 4.155344462e+00 2.10 3.904969609e+00 2.12 3.665688881e+00 2.14 3.437063977e+00 2.16 3.218672926e+00 2.18 3.010109499e+00 2.20 2.810982652e+00 2.22 2.620915980e+00 2.24 2.439547192e+00 2.26 2.266527605e+00 2.28 2.101521660e+00 2.30 1.944206443e+00 2.32 1.794271233e+00 2.34 1.651417065e+00 2.36 1.515356303e+00 2.38 1.385812229e+00 2.40 1.262518652e+00 2.42 1.145219523e+00 2.44 1.033668568e+00 2.46 9.276289350e-01 2.48 8.268728471e-01 2.50 7.311812748e-01 2.52 6.403436157e-01 2.54 5.541573865e-01 2.56 4.724279263e-01 2.58 3.949681091e-01 2.60 3.215980679e-01 2.62 2.521449275e-01 2.64 1.864425469e-01 2.66 1.243312712e-01 2.68 6.565769198e-02 2.70 1.027441599e-02 2.72 -4.196015763e-02 2.74 -9.118205244e-02 2.76 -1.375219221e-01 2.78 -1.811052502e-01 2.80 -2.220525437e-01 2.82 -2.604795184e-01 2.84 -2.964972788e-01 2.86 -3.302124908e-01 2.88 -3.617275489e-01 2.90 -3.911407371e-01 2.92 -4.185463837e-01 2.94 -4.440350114e-01 2.96 -4.676934814e-01 2.98 -4.896051325e-01 3.00 -5.098499152e-01 3.02 -5.285045214e-01 3.04 -5.456425087e-01 3.06 -5.613344209e-01 3.08 -5.756479042e-01 3.10 -5.886478184e-01 3.12 -6.003963456e-01 3.14 -6.109530934e-01 3.16 -6.203751957e-01 3.18 -6.287174091e-01 3.20 -6.360322064e-01 3.22 -6.423698665e-01 3.24 -6.477785610e-01 3.26 -6.523044380e-01 3.28 -6.559917031e-01 3.30 -6.588826968e-01 3.32 -6.610179701e-01 3.34 -6.624363565e-01 3.36 -6.631750428e-01 3.38 -6.632696358e-01 3.40 -6.627542280e-01 3.42 -6.616614605e-01 3.44 -6.600225836e-01 3.46 -6.578675158e-01 3.48 -6.552249002e-01 3.50 -6.521221597e-01 3.52 -6.485855493e-01 3.54 -6.446402078e-01 3.56 -6.403102072e-01 3.58 -6.356186001e-01 3.60 -6.305874662e-01 3.62 -6.252379567e-01 3.64 -6.195903378e-01 3.66 -6.136640322e-01 3.68 -6.074776593e-01 3.70 -6.010490745e-01 3.72 -5.943954063e-01 3.74 -5.875330933e-01 3.76 -5.804779188e-01 3.78 -5.732450448e-01 3.80 -5.658490446e-01 3.82 -5.583039341e-01 3.84 -5.506232020e-01 3.86 -5.428198389e-01 3.88 -5.349063648e-01 3.90 -5.268948555e-01 3.92 -5.187969685e-01 3.94 -5.106239660e-01 3.96 -5.023867384e-01 3.98 -4.940958254e-01 4.00 -4.857614358e-01 4.02 -4.773934665e-01 4.04 -4.690015195e-01 4.06 -4.605949175e-01 4.08 -4.521827184e-01 4.10 -4.437737276e-01 4.12 -4.353765094e-01 4.14 -4.269993963e-01 4.16 -4.186504965e-01 4.18 -4.103377004e-01 4.20 -4.020686846e-01 4.22 -3.938509147e-01 4.24 -3.856916463e-01 4.26 -3.775979238e-01 4.28 -3.695765787e-01 4.30 -3.616342249e-01 4.32 -3.537772533e-01 4.34 -3.460118250e-01 4.36 -3.383438626e-01 4.38 -3.307790408e-01 4.40 -3.233227755e-01 4.42 -3.159802129e-01 4.44 -3.087562164e-01 4.46 -3.016553547e-01 4.48 -2.946818885e-01 4.50 -2.878397575e-01 4.52 -2.811325683e-01 4.54 -2.745635815e-01 4.56 -2.681357011e-01 4.58 -2.618514639e-01 4.60 -2.557130307e-01 4.62 -2.497221787e-01 4.64 -2.438802964e-01 4.66 -2.381883794e-01 4.68 -2.326470295e-01 4.70 -2.272564553e-01 4.72 -2.220164759e-01 4.74 -2.169265262e-01 4.76 -2.119856660e-01 4.78 -2.071925900e-01 4.80 -2.025456420e-01 4.82 -1.980428303e-01 4.84 -1.936818455e-01 4.86 -1.894600810e-01 4.88 -1.853746543e-01 4.90 -1.814224312e-01 4.92 -1.776000504e-01 4.94 -1.739039493e-01 4.96 -1.703303912e-01 4.98 -1.668754923e-01 5.00 -1.635352494e-01 5.02 -1.603055671e-01 5.04 -1.571822847e-01 5.06 -1.541612029e-01 5.08 -1.512381089e-01 5.10 -1.484088005e-01 5.12 -1.456691093e-01 5.14 -1.430149217e-01 5.16 -1.404421984e-01 5.18 -1.379469926e-01 5.20 -1.355254652e-01 5.22 -1.331738993e-01 5.24 -1.308887113e-01 5.26 -1.286664614e-01 5.28 -1.265038610e-01 5.30 -1.243977789e-01 5.32 -1.223452450e-01 5.34 -1.203434528e-01 5.36 -1.183897602e-01 5.38 -1.164816883e-01 5.40 -1.146169193e-01 5.42 -1.127932930e-01 5.44 -1.110088021e-01 5.46 -1.092615868e-01 5.48 -1.075499286e-01 5.50 -1.058722427e-01 5.52 -1.042270717e-01 5.54 -1.026130766e-01 5.56 -1.010290300e-01 5.58 -9.947380698e-02 5.60 -9.794637783e-02 5.62 -9.644579976e-02 5.64 -9.497120928e-02 5.66 -9.352181475e-02 5.68 -9.209688929e-02 5.70 -9.069576410e-02 5.72 -8.931782215e-02 5.74 -8.796249241e-02 5.76 -8.662924440e-02 5.78 -8.531758341e-02 5.80 -8.402704598e-02 5.82 -8.275719601e-02 5.84 -8.150762118e-02 5.86 -8.027792984e-02 5.88 -7.906774831e-02 5.90 -7.787671851e-02 5.92 -7.645923807e-02 5.94 -7.173206466e-02 5.96 -5.637664001e-02 5.98 -2.554943950e-02 6.00 0.000000000e+00 6.02 0.000000000e+00 6.04 0.000000000e+00 6.06 0.000000000e+00 6.08 0.000000000e+00 6.10 0.000000000e+00 6.12 0.000000000e+00 6.14 0.000000000e+00 6.16 0.000000000e+00 6.18 0.000000000e+00 6.20 0.000000000e+00 6.22 0.000000000e+00 6.24 0.000000000e+00 6.26 0.000000000e+00 6.28 0.000000000e+00 6.30 0.000000000e+00 6.32 0.000000000e+00 6.34 0.000000000e+00 6.36 0.000000000e+00 6.38 0.000000000e+00 6.40 0.000000000e+00 6.42 0.000000000e+00 6.44 0.000000000e+00 6.46 0.000000000e+00 6.48 0.000000000e+00 6.50 0.000000000e+00 6.52 0.000000000e+00 6.54 0.000000000e+00 6.56 0.000000000e+00 6.58 0.000000000e+00 6.60 0.000000000e+00 6.62 0.000000000e+00 6.64 0.000000000e+00 6.66 0.000000000e+00 6.68 0.000000000e+00 6.70 0.000000000e+00 6.72 0.000000000e+00 6.74 0.000000000e+00 6.76 0.000000000e+00 6.78 0.000000000e+00 6.80 0.000000000e+00 6.82 0.000000000e+00 6.84 0.000000000e+00 6.86 0.000000000e+00 6.88 0.000000000e+00 6.90 0.000000000e+00 6.92 0.000000000e+00 6.94 0.000000000e+00 6.96 0.000000000e+00 6.98 0.000000000e+00 7.00 0.000000000e+00 7.02 0.000000000e+00 7.04 0.000000000e+00 7.06 0.000000000e+00 7.08 0.000000000e+00 7.10 0.000000000e+00 7.12 0.000000000e+00 7.14 0.000000000e+00 7.16 0.000000000e+00 7.18 0.000000000e+00 7.20 0.000000000e+00 7.22 0.000000000e+00 7.24 0.000000000e+00 7.26 0.000000000e+00 7.28 0.000000000e+00 7.30 0.000000000e+00 7.32 0.000000000e+00 7.34 0.000000000e+00 7.36 0.000000000e+00 7.38 0.000000000e+00 7.40 0.000000000e+00 7.42 0.000000000e+00 7.44 0.000000000e+00 7.46 0.000000000e+00 7.48 0.000000000e+00 7.50 0.000000000e+00 7.52 0.000000000e+00 7.54 0.000000000e+00 7.56 0.000000000e+00 7.58 0.000000000e+00 7.60 0.000000000e+00 7.62 0.000000000e+00 7.64 0.000000000e+00 7.66 0.000000000e+00 7.68 0.000000000e+00 7.70 0.000000000e+00 7.72 0.000000000e+00 7.74 0.000000000e+00 7.76 0.000000000e+00 7.78 0.000000000e+00 7.80 0.000000000e+00 7.82 0.000000000e+00 7.84 0.000000000e+00 7.86 0.000000000e+00 7.88 0.000000000e+00 7.90 0.000000000e+00 7.92 0.000000000e+00 7.94 0.000000000e+00 7.96 0.000000000e+00 7.98 0.000000000e+00 8.00 0.000000000e+00 8.02 0.000000000e+00 8.04 0.000000000e+00 8.06 0.000000000e+00 8.08 0.000000000e+00 8.10 0.000000000e+00 8.12 0.000000000e+00 8.14 0.000000000e+00 8.16 0.000000000e+00 8.18 0.000000000e+00 8.20 0.000000000e+00 8.22 0.000000000e+00 8.24 0.000000000e+00 8.26 0.000000000e+00 8.28 0.000000000e+00 8.30 0.000000000e+00 8.32 0.000000000e+00 8.34 0.000000000e+00 8.36 0.000000000e+00 8.38 0.000000000e+00 8.40 0.000000000e+00 8.42 0.000000000e+00 8.44 0.000000000e+00 8.46 0.000000000e+00 8.48 0.000000000e+00 8.50 0.000000000e+00 8.52 0.000000000e+00 8.54 0.000000000e+00 8.56 0.000000000e+00 8.58 0.000000000e+00 8.60 0.000000000e+00 8.62 0.000000000e+00 8.64 0.000000000e+00 8.66 0.000000000e+00 8.68 0.000000000e+00 8.70 0.000000000e+00 8.72 0.000000000e+00 8.74 0.000000000e+00 8.76 0.000000000e+00 8.78 0.000000000e+00 8.80 0.000000000e+00 8.82 0.000000000e+00 8.84 0.000000000e+00 8.86 0.000000000e+00 8.88 0.000000000e+00 8.90 0.000000000e+00 8.92 0.000000000e+00 8.94 0.000000000e+00 8.96 0.000000000e+00 8.98 0.000000000e+00 9.00 0.000000000e+00 9.02 0.000000000e+00 9.04 0.000000000e+00 9.06 0.000000000e+00 9.08 0.000000000e+00 9.10 0.000000000e+00 9.12 0.000000000e+00 9.14 0.000000000e+00 9.16 0.000000000e+00 9.18 0.000000000e+00 9.20 0.000000000e+00 9.22 0.000000000e+00 9.24 0.000000000e+00 9.26 0.000000000e+00 9.28 0.000000000e+00 9.30 0.000000000e+00 9.32 0.000000000e+00 9.34 0.000000000e+00 9.36 0.000000000e+00 9.38 0.000000000e+00 9.40 0.000000000e+00 9.42 0.000000000e+00 9.44 0.000000000e+00 9.46 0.000000000e+00 9.48 0.000000000e+00 9.50 0.000000000e+00 9.52 0.000000000e+00 9.54 0.000000000e+00 9.56 0.000000000e+00 9.58 0.000000000e+00 9.60 0.000000000e+00 9.62 0.000000000e+00 9.64 0.000000000e+00 9.66 0.000000000e+00 9.68 0.000000000e+00 9.70 0.000000000e+00 9.72 0.000000000e+00 9.74 0.000000000e+00 9.76 0.000000000e+00 9.78 0.000000000e+00 9.80 0.000000000e+00 9.82 0.000000000e+00 9.84 0.000000000e+00 9.86 0.000000000e+00 9.88 0.000000000e+00 9.90 0.000000000e+00 9.92 0.000000000e+00 9.94 0.000000000e+00 9.96 0.000000000e+00 9.98 0.000000000e+00 10.00 0.000000000e+00