# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-K-H-Lee-B-J--Mg-Nd # implementation = 2018--Jang-H-S--Mg-Nd--LAMMPS--ipr1 # composition = MgNd2 # 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 1.287516670e+02 1.06 1.236826590e+02 1.08 1.187903761e+02 1.10 1.140691677e+02 1.12 1.095135495e+02 1.14 1.051181991e+02 1.16 1.008779519e+02 1.18 9.678779663e+01 1.20 9.284287137e+01 1.22 8.903845933e+01 1.24 8.536998504e+01 1.26 8.183301045e+01 1.28 7.842323118e+01 1.30 7.513647282e+01 1.32 7.196868737e+01 1.34 6.891594976e+01 1.36 6.597445439e+01 1.38 6.314051184e+01 1.40 6.041054563e+01 1.42 5.778108902e+01 1.44 5.524878195e+01 1.46 5.281036802e+01 1.48 5.046269155e+01 1.50 4.820269474e+01 1.52 4.602741487e+01 1.54 4.393398159e+01 1.56 4.191961423e+01 1.58 3.998161931e+01 1.60 3.811738793e+01 1.62 3.632439339e+01 1.64 3.460018877e+01 1.66 3.294240464e+01 1.68 3.134874675e+01 1.70 2.981699388e+01 1.72 2.834499568e+01 1.74 2.693067056e+01 1.76 2.557200369e+01 1.78 2.426704500e+01 1.80 2.301390730e+01 1.82 2.181076434e+01 1.84 2.065584904e+01 1.86 1.954745173e+01 1.88 1.848391837e+01 1.90 1.746364892e+01 1.92 1.648509570e+01 1.94 1.554676181e+01 1.96 1.464719956e+01 1.98 1.378500902e+01 2.00 1.295883652e+01 2.02 1.216737325e+01 2.04 1.140935390e+01 2.06 1.068355529e+01 2.08 9.988795116e+00 2.10 9.323930633e+00 2.12 8.687857467e+00 2.14 8.079508409e+00 2.16 7.497852262e+00 2.18 6.941892710e+00 2.20 6.410667233e+00 2.22 5.903246040e+00 2.24 5.418731045e+00 2.26 4.956254858e+00 2.28 4.514979827e+00 2.30 4.094097082e+00 2.32 3.692825629e+00 2.34 3.310411457e+00 2.36 2.946126680e+00 2.38 2.599268696e+00 2.40 2.269159380e+00 2.42 1.955144293e+00 2.44 1.656591918e+00 2.46 1.372892920e+00 2.48 1.103459429e+00 2.50 8.477243369e-01 2.52 6.051406259e-01 2.54 3.751807102e-01 2.56 1.573357885e-01 2.58 -4.889110669e-02 2.60 -2.439829153e-01 2.62 -4.283562942e-01 2.64 -6.024738990e-01 2.66 -7.667594232e-01 2.68 -9.216211924e-01 2.70 -1.067452678e+00 2.72 -1.204632990e+00 2.74 -1.333527363e+00 2.76 -1.454487614e+00 2.78 -1.567852603e+00 2.80 -1.673948660e+00 2.82 -1.773090018e+00 2.84 -1.865579214e+00 2.86 -1.951707494e+00 2.88 -2.031755191e+00 2.90 -2.105992105e+00 2.92 -2.174677854e+00 2.94 -2.238062233e+00 2.96 -2.296385545e+00 2.98 -2.349878931e+00 3.00 -2.398764688e+00 3.02 -2.443256573e+00 3.04 -2.483560101e+00 3.06 -2.519872833e+00 3.08 -2.552384654e+00 3.10 -2.581347658e+00 3.12 -2.607805290e+00 3.14 -2.630984815e+00 3.16 -2.650047587e+00 3.18 -2.666151919e+00 3.20 -2.679447027e+00 3.22 -2.690076158e+00 3.24 -2.698176802e+00 3.26 -2.703880899e+00 3.28 -2.707315038e+00 3.30 -2.708600649e+00 3.32 -2.707854191e+00 3.34 -2.705187329e+00 3.36 -2.700707110e+00 3.38 -2.694516134e+00 3.40 -2.686712709e+00 3.42 -2.677391017e+00 3.44 -2.666641259e+00 3.46 -2.654549805e+00 3.48 -2.641199337e+00 3.50 -2.626668981e+00 3.52 -2.611034445e+00 3.54 -2.594368141e+00 3.56 -2.576739313e+00 3.58 -2.558214157e+00 3.60 -2.538855929e+00 3.62 -2.518725749e+00 3.64 -2.498026817e+00 3.66 -2.477504767e+00 3.68 -2.456214666e+00 3.70 -2.433527541e+00 3.72 -2.410330432e+00 3.74 -2.386669009e+00 3.76 -2.362586789e+00 3.78 -2.338125226e+00 3.80 -2.313323788e+00 3.82 -2.288220036e+00 3.84 -2.262849698e+00 3.86 -2.237246746e+00 3.88 -2.211443459e+00 3.90 -2.185470497e+00 3.92 -2.159356962e+00 3.94 -2.133130462e+00 3.96 -2.106817170e+00 3.98 -2.080441886e+00 4.00 -2.054028089e+00 4.02 -2.027597994e+00 4.04 -2.001172602e+00 4.06 -1.974771752e+00 4.08 -1.948414168e+00 4.10 -1.922117508e+00 4.12 -1.895898404e+00 4.14 -1.869772512e+00 4.16 -1.843754548e+00 4.18 -1.817858332e+00 4.20 -1.792096823e+00 4.22 -1.766482158e+00 4.24 -1.741025691e+00 4.26 -1.715738021e+00 4.28 -1.690629029e+00 4.30 -1.665707911e+00 4.32 -1.640983204e+00 4.34 -1.616462823e+00 4.36 -1.592154080e+00 4.38 -1.568063719e+00 4.40 -1.544197939e+00 4.42 -1.520562420e+00 4.44 -1.497162344e+00 4.46 -1.474002425e+00 4.48 -1.451086925e+00 4.50 -1.428419679e+00 4.52 -1.406004115e+00 4.54 -1.383843272e+00 4.56 -1.361939822e+00 4.58 -1.340296087e+00 4.60 -1.318914055e+00 4.62 -1.297795399e+00 4.64 -1.276941494e+00 4.66 -1.256353428e+00 4.68 -1.236032021e+00 4.70 -1.215977840e+00 4.72 -1.196191209e+00 4.74 -1.176672224e+00 4.76 -1.157420766e+00 4.78 -1.138436512e+00 4.80 -1.119718948e+00 4.82 -1.101267379e+00 4.84 -1.083080938e+00 4.86 -1.065158601e+00 4.88 -1.047499192e+00 4.90 -1.030101393e+00 4.92 -1.012963755e+00 4.94 -9.960847054e-01 4.96 -9.794625559e-01 4.98 -9.630955101e-01 5.00 -9.469816713e-01 5.02 -9.311190497e-01 5.04 -9.155055687e-01 5.06 -9.001390721e-01 5.08 -8.850173296e-01 5.10 -8.701380427e-01 5.12 -8.555406214e-01 5.14 -8.439366375e-01 5.16 -8.377564788e-01 5.18 -7.517971983e-01 5.20 -5.751787830e-01 5.22 -5.645495338e-01 5.24 -5.540841670e-01 5.26 -5.437809963e-01 5.28 -5.336383126e-01 5.30 -5.236543866e-01 5.32 -5.138274714e-01 5.34 -5.041558043e-01 5.36 -4.946376091e-01 5.38 -4.852710984e-01 5.40 -4.760544751e-01 5.42 -4.669859345e-01 5.44 -4.580636660e-01 5.46 -4.492858545e-01 5.48 -4.406506824e-01 5.50 -4.321563307e-01 5.52 -4.238009806e-01 5.54 -4.155828149e-01 5.56 -4.075000188e-01 5.58 -3.995507816e-01 5.60 -3.917332977e-01 5.62 -3.840457673e-01 5.64 -3.764863979e-01 5.66 -3.690534047e-01 5.68 -3.617450120e-01 5.70 -3.545594536e-01 5.72 -3.474949737e-01 5.74 -3.405498277e-01 5.76 -3.337222828e-01 5.78 -3.270106184e-01 5.80 -3.204131273e-01 5.82 -3.139281153e-01 5.84 -3.075539025e-01 5.86 -3.012888236e-01 5.88 -2.951312277e-01 5.90 -2.890794797e-01 5.92 -2.828743739e-01 5.94 -2.731629947e-01 5.96 -2.475395429e-01 5.98 -1.650022141e-01 6.00 -3.264421836e-22