# 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 = Ca3Mg # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 2.318774324e+02 nan nan 1.06 2.214230537e+02 nan nan 1.08 2.114038930e+02 nan nan 1.10 2.018030280e+02 nan nan 1.12 1.926041445e+02 2.219591619e+02 nan 1.14 1.837915167e+02 2.128161709e+02 nan 1.16 1.753499888e+02 2.040196093e+02 2.169312432e+02 1.18 1.672649560e+02 1.955573107e+02 2.083829299e+02 1.20 1.595223467e+02 1.874174964e+02 2.001425693e+02 1.22 1.521086056e+02 1.795887653e+02 1.921999515e+02 1.24 1.450106759e+02 1.720600831e+02 1.845451708e+02 1.26 1.382159829e+02 1.648207729e+02 1.771686180e+02 1.28 1.317124185e+02 1.578605049e+02 1.700609736e+02 1.30 1.254883248e+02 1.511692869e+02 1.632131999e+02 1.32 1.195324793e+02 1.447374545e+02 1.566165343e+02 1.34 1.138340797e+02 1.385556620e+02 1.502624820e+02 1.36 1.083827302e+02 1.326148732e+02 1.441428090e+02 1.38 1.031684269e+02 1.269063525e+02 1.382495355e+02 1.40 9.818154456e+01 1.214216559e+02 1.325749290e+02 1.42 9.341282352e+01 1.161526224e+02 1.271114977e+02 1.44 8.885335677e+01 1.110913661e+02 1.218519842e+02 1.46 8.449457768e+01 1.062302673e+02 1.167893591e+02 1.48 8.032824804e+01 1.015619649e+02 1.119168144e+02 1.50 7.634644644e+01 9.707934865e+01 1.072277580e+02 1.52 7.254155698e+01 9.277555104e+01 1.027158072e+02 1.54 6.890625840e+01 8.864394030e+01 9.837478313e+01 1.56 6.543351355e+01 8.467811295e+01 9.419870493e+01 1.58 6.211655914e+01 8.087188669e+01 9.018178410e+01 1.60 5.894889583e+01 7.721929353e+01 8.631841909e+01 1.62 5.592427872e+01 7.371457303e+01 8.260318986e+01 1.64 5.303670805e+01 7.035216578e+01 7.903085266e+01 1.66 5.028042025e+01 6.712670699e+01 7.559633494e+01 1.68 4.764987928e+01 6.403302029e+01 7.229473028e+01 1.70 4.513976825e+01 6.106611169e+01 6.912129355e+01 1.72 4.274498135e+01 5.822116368e+01 6.607143615e+01 1.74 4.046061599e+01 5.549352955e+01 6.314072131e+01 1.76 3.828196527e+01 5.287872780e+01 6.032485960e+01 1.78 3.620451065e+01 5.037243679e+01 5.761970448e+01 1.80 3.422391492e+01 4.797048942e+01 5.502124799e+01 1.82 3.233601539e+01 4.566886810e+01 5.252561655e+01 1.84 3.053681729e+01 4.346369979e+01 5.012906687e+01 1.86 2.882248742e+01 4.135125116e+01 4.782798194e+01 1.88 2.718934805e+01 3.932792399e+01 4.561886717e+01 1.90 2.563387096e+01 3.739025057e+01 4.349834659e+01 1.92 2.415267180e+01 3.553488938e+01 4.146315920e+01 1.94 2.274250450e+01 3.375862080e+01 3.951015533e+01 1.96 2.140025602e+01 3.205834296e+01 3.763629321e+01 1.98 2.012294122e+01 3.043106778e+01 3.583863556e+01 2.00 1.890769789e+01 2.887391708e+01 3.411434630e+01 2.02 1.775178202e+01 2.738411877e+01 3.246068732e+01 2.04 1.665256318e+01 2.595900328e+01 3.087501539e+01 2.06 1.560752015e+01 2.459599996e+01 2.935477915e+01 2.08 1.461423656e+01 2.329263370e+01 2.789751611e+01 2.10 1.367039689e+01 2.204652162e+01 2.650084984e+01 2.12 1.277378244e+01 2.085536982e+01 2.516248720e+01 2.14 1.192226753e+01 1.971697030e+01 2.388021559e+01 2.16 1.111381583e+01 1.862919798e+01 2.265190038e+01 2.18 1.034647684e+01 1.759000772e+01 2.147548237e+01 2.20 9.618382467e+00 1.659743156e+01 2.034897527e+01 2.22 8.927743733e+00 1.564957600e+01 1.927046338e+01 2.24 8.272847636e+00 1.474461929e+01 1.823809922e+01 2.26 7.652054113e+00 1.388080897e+01 1.725010127e+01 2.28 7.063793099e+00 1.305645935e+01 1.630475181e+01 2.30 6.506561723e+00 1.226994911e+01 1.540039479e+01 2.32 5.978921599e+00 1.151971905e+01 1.453543377e+01 2.34 5.479496213e+00 1.080426981e+01 1.370832993e+01 2.36 5.006968425e+00 1.012215972e+01 1.291760013e+01 2.38 4.560078050e+00 9.472002756e+00 1.216181505e+01 2.40 4.137619543e+00 8.852466465e+00 1.143959734e+01 2.42 3.738439769e+00 8.262270064e+00 1.074961993e+01 2.44 3.361435854e+00 7.700182541e+00 1.009060423e+01 2.46 3.005553129e+00 7.165020844e+00 9.461318548e+00 2.48 2.669783145e+00 6.655648122e+00 8.860576478e+00 2.50 2.353161765e+00 6.170972035e+00 8.287235327e+00 2.52 2.054767338e+00 5.709943112e+00 7.740194629e+00 2.54 1.773718938e+00 5.271553175e+00 7.218394690e+00 2.56 1.509174669e+00 4.854833810e+00 6.720815179e+00 2.58 1.260330043e+00 4.458854895e+00 6.246473765e+00 2.60 1.026416422e+00 4.082723179e+00 5.794424799e+00 2.62 8.066995138e-01 3.725580906e+00 5.363758037e+00 2.64 6.004779328e-01 3.386604497e+00 4.953597403e+00 2.66 4.070818187e-01 3.065003262e+00 4.563099797e+00 2.68 2.258715080e-01 2.760018176e+00 4.191453934e+00 2.70 5.623625599e-02 2.470920684e+00 3.837879226e+00 2.72 -1.024069847e-01 2.197011553e+00 3.501624701e+00 2.74 -2.506147413e-01 1.937619769e+00 3.181967955e+00 2.76 -3.889181492e-01 1.692101463e+00 2.878214140e+00 2.78 -5.178240344e-01 1.459838884e+00 2.589694982e+00 2.80 -6.378159542e-01 1.240239408e+00 2.315767839e+00 2.82 -7.493551928e-01 1.032734576e+00 2.055814779e+00 2.84 -8.528817200e-01 8.367791750e-01 1.809241702e+00 2.86 -9.488151093e-01 6.518503434e-01 1.575477478e+00 2.88 -1.037555417e+00 4.774467169e-01 1.353973125e+00 2.90 -1.119484031e+00 3.130875995e-01 1.144201009e+00 2.92 -1.194964477e+00 1.583121673e-01 9.456540675e-01 2.94 -1.264343196e+00 1.267869987e-02 7.578450700e-01 2.96 -1.327950296e+00 -1.242361593e-01 5.803058923e-01 2.98 -1.386100257e+00 -2.528381162e-01 4.125868218e-01 3.00 -1.439092625e+00 -3.735159132e-01 2.542558848e-01 3.02 -1.487212661e+00 -4.866419906e-01 1.048981962e-01 3.04 -1.530731978e+00 -5.925731242e-01 -3.588466735e-02 3.06 -1.569909139e+00 -6.916510395e-01 -1.684752740e-01 3.08 -1.604990238e+00 -7.842030025e-01 -2.932409215e-01 3.10 -1.636209453e+00 -8.705423895e-01 -4.105342023e-01 3.12 -1.663789579e+00 -9.509692349e-01 -5.206935489e-01 3.14 -1.687942532e+00 -1.025770759e+00 -6.240437606e-01 3.16 -1.708869844e+00 -1.095221878e+00 -7.208965112e-01 3.18 -1.726763121e+00 -1.159585690e+00 -8.115508400e-01 3.20 -1.741804498e+00 -1.219113948e+00 -8.962936249e-01 3.22 -1.754167061e+00 -1.274047512e+00 -9.754000392e-01 3.24 -1.764015262e+00 -1.324616787e+00 -1.049133993e+00 3.26 -1.771505307e+00 -1.371042142e+00 -1.117748556e+00 3.28 -1.776785536e+00 -1.413534310e+00 -1.181486371e+00 3.30 -1.779996779e+00 -1.452294783e+00 -1.240580049e+00 3.32 -1.781272703e+00 -1.487516182e+00 -1.295252548e+00 3.34 -1.780740140e+00 -1.519382617e+00 -1.345717544e+00 3.36 -1.778519406e+00 -1.548070032e+00 -1.392179785e+00 3.38 -1.774724596e+00 -1.573746541e+00 -1.434835433e+00 3.40 -1.769463878e+00 -1.596572744e+00 -1.473872396e+00 3.42 -1.762841174e+00 -1.616702037e+00 -1.509470643e+00 3.44 -1.754997605e+00 -1.634280908e+00 -1.541802512e+00 3.46 -1.746088389e+00 -1.649449219e+00 -1.571033008e+00 3.48 -1.735946546e+00 -1.662340481e+00 -1.597320085e+00 3.50 -1.724785794e+00 -1.673082120e+00 -1.620814921e+00 3.52 -1.712698325e+00 -1.681795722e+00 -1.641662185e+00 3.54 -1.699757906e+00 -1.688597285e+00 -1.660000289e+00 3.56 -1.686034274e+00 -1.693597444e+00 -1.675961636e+00 3.58 -1.671593329e+00 -1.696901701e+00 -1.689672856e+00 3.60 -1.656497322e+00 -1.698610638e+00 -1.701255034e+00 3.62 -1.640805027e+00 -1.698820137e+00 -1.710823928e+00 3.64 -1.624571912e+00 -1.697623909e+00 -1.718490184e+00 3.66 -1.607850299e+00 -1.695120007e+00 -1.724359539e+00 3.68 -1.590689516e+00 -1.691375091e+00 -1.728533012e+00 3.70 -1.573136048e+00 -1.686457452e+00 -1.731107103e+00 3.72 -1.555233672e+00 -1.680455721e+00 -1.732173963e+00 3.74 -1.537023594e+00 -1.673441405e+00 -1.731821579e+00 3.76 -1.518544577e+00 -1.665482536e+00 -1.730133938e+00 3.78 -1.499833059e+00 -1.656643822e+00 -1.727191189e+00 3.80 -1.480923275e+00 -1.646986788e+00 -1.723069799e+00 3.82 -1.461847363e+00 -1.636569919e+00 -1.717842708e+00 3.84 -1.442635475e+00 -1.625448785e+00 -1.711579465e+00 3.86 -1.423315873e+00 -1.613676175e+00 -1.704346377e+00 3.88 -1.403915028e+00 -1.601302216e+00 -1.696206633e+00 3.90 -1.384457711e+00 -1.588374490e+00 -1.687220442e+00 3.92 -1.364967085e+00 -1.574938147e+00 -1.677445148e+00 3.94 -1.345464780e+00 -1.561036012e+00 -1.666935356e+00 3.96 -1.325970981e+00 -1.546708690e+00 -1.655743045e+00 3.98 -1.306504501e+00 -1.531994662e+00 -1.643917674e+00 4.00 -1.287082851e+00 -1.516930385e+00 -1.631506293e+00 4.02 -1.267722314e+00 -1.501550377e+00 -1.618553643e+00 4.04 -1.248438005e+00 -1.485887310e+00 -1.605102252e+00 4.06 -1.229243939e+00 -1.469972088e+00 -1.591192532e+00 4.08 -1.210153088e+00 -1.453833935e+00 -1.576862868e+00 4.10 -1.191177436e+00 -1.437500463e+00 -1.562149705e+00 4.12 -1.172328037e+00 -1.420997754e+00 -1.547087630e+00 4.14 -1.153615065e+00 -1.404350424e+00 -1.531709455e+00 4.16 -1.135047861e+00 -1.387581695e+00 -1.516046293e+00 4.18 -1.116634981e+00 -1.370713458e+00 -1.500128199e+00 4.20 -1.098384243e+00 -1.353766336e+00 -1.484062501e+00 4.22 -1.080302763e+00 -1.336759743e+00 -1.468254860e+00 4.24 -1.062397001e+00 -1.319711941e+00 -1.452678914e+00 4.26 -1.044672795e+00 -1.302640094e+00 -1.436009416e+00 4.28 -1.027135402e+00 -1.285560322e+00 -1.419178061e+00 4.30 -1.009789525e+00 -1.268487748e+00 -1.402237860e+00 4.32 -9.926393526e-01 -1.251436551e+00 -1.385208773e+00 4.34 -9.756885872e-01 -1.234420005e+00 -1.368109627e+00 4.36 -9.589404742e-01 -1.217450528e+00 -1.350958171e+00 4.38 -9.423978304e-01 -1.200539724e+00 -1.333771124e+00 4.40 -9.260630709e-01 -1.183698419e+00 -1.316564220e+00 4.42 -9.099382339e-01 -1.166936703e+00 -1.299352258e+00 4.44 -8.940250048e-01 -1.150263967e+00 -1.282149140e+00 4.46 -8.783247389e-01 -1.133688933e+00 -1.264967917e+00 4.48 -8.628384828e-01 -1.117219696e+00 -1.247820826e+00 4.50 -8.475669952e-01 -1.100863750e+00 -1.230719330e+00 4.52 -8.325107655e-01 -1.084628017e+00 -1.213674154e+00 4.54 -8.176700332e-01 -1.068518885e+00 -1.196695320e+00 4.56 -8.030448042e-01 -1.052542226e+00 -1.179792180e+00 4.58 -7.886348681e-01 -1.036703430e+00 -1.162973451e+00 4.60 -7.744398134e-01 -1.021007427e+00 -1.146247242e+00 4.62 -7.604590421e-01 -1.005458711e+00 -1.129621088e+00 4.64 -7.466917843e-01 -9.900613670e-01 -1.113101973e+00 4.66 -7.331371104e-01 -9.748190892e-01 -1.096696362e+00 4.68 -7.197939448e-01 -9.597352044e-01 -1.080410225e+00 4.70 -7.066610766e-01 -9.448126917e-01 -1.064249062e+00 4.72 -6.937371714e-01 -9.300542017e-01 -1.048217924e+00 4.74 -6.810207817e-01 -9.154620752e-01 -1.032321443e+00 4.76 -6.685103565e-01 -9.010383606e-01 -1.016563845e+00 4.78 -6.562042513e-01 -8.867848308e-01 -1.000948978e+00 4.80 -6.441007363e-01 -8.727029988e-01 -9.854803274e-01 4.82 -6.321973968e-01 -8.587941334e-01 -9.701610363e-01 4.84 -6.173827681e-01 -8.450592733e-01 -9.549939248e-01 4.86 -5.713556937e-01 -8.314992411e-01 -9.399815065e-01 4.88 -4.420750592e-01 -8.181146562e-01 -9.251260050e-01 4.90 -2.991545776e-01 -8.049059478e-01 -9.104293698e-01 4.92 -2.920866333e-01 -7.918733662e-01 -8.958932921e-01 4.94 -2.851690436e-01 -7.790169945e-01 -8.815192186e-01 4.96 -2.783999749e-01 -7.663367590e-01 -8.673083656e-01 4.98 -2.717775750e-01 -7.538324398e-01 -8.532617324e-01 5.00 -2.652999758e-01 -7.415036806e-01 -8.393801138e-01 5.02 -2.589652974e-01 -7.293499971e-01 -8.256641120e-01 5.04 -2.527716503e-01 -7.173707869e-01 -8.121141483e-01 5.06 -2.467171388e-01 -7.055653369e-01 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-6.398177282e-02 -3.304470442e-01 -4.211674496e-01 5.80 -6.301540242e-02 -3.250911485e-01 -4.132636931e-01 5.82 -6.206420501e-02 -3.198321301e-01 -4.054798282e-01 5.84 -6.112794200e-02 -3.146686881e-01 -3.978142842e-01 5.86 -6.020637715e-02 -3.095995292e-01 -3.902655041e-01 5.88 -5.929927667e-02 -3.046233678e-01 -3.828319461e-01 5.90 -5.840640929e-02 -2.997389267e-01 -3.755120844e-01 5.92 -5.734360546e-02 -2.942299740e-01 -3.673820017e-01 5.94 -5.379847807e-02 -2.790309229e-01 -3.467914599e-01 5.96 -4.228214807e-02 -2.309256174e-01 -2.843581278e-01 5.98 -1.916196587e-02 -1.229633624e-01 -1.483379746e-01 6.00 -1.800370351e-24 -1.282973993e-22 -9.591731387e-23