# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuSSiS3 # 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 7.992763221e+02 nan nan 0.92 7.353022175e+02 nan nan 0.94 6.762487793e+02 nan nan 0.96 6.220316115e+02 nan nan 0.98 5.724582657e+02 5.187587938e+02 nan 1.00 5.272719202e+02 4.799126024e+02 nan 1.02 4.861843766e+02 4.435725850e+02 7.675860925e+02 1.04 4.489017052e+02 4.097917111e+02 7.113383046e+02 1.06 4.151479835e+02 3.785435938e+02 6.592427381e+02 1.08 3.846996056e+02 3.497462814e+02 6.111500420e+02 1.10 3.574879283e+02 3.232819140e+02 5.668591967e+02 1.12 3.356552434e+02 2.990113112e+02 5.261392530e+02 1.14 3.116442278e+02 2.767846238e+02 4.887451547e+02 1.16 2.870241275e+02 2.564489975e+02 4.544290748e+02 1.18 2.646171283e+02 2.378539899e+02 4.229483864e+02 1.20 2.442147199e+02 2.208553419e+02 3.940711720e+02 1.22 2.256135727e+02 2.053175820e+02 3.675799932e+02 1.24 2.086329118e+02 1.911158945e+02 3.432745674e+02 1.26 1.931132029e+02 1.781376899e+02 3.209740096e+02 1.28 1.789142913e+02 1.662844850e+02 3.005195502e+02 1.30 1.659146327e+02 1.554752942e+02 2.817795404e+02 1.32 1.540127880e+02 1.456548669e+02 2.646617324e+02 1.34 1.431359436e+02 1.368198488e+02 2.491524429e+02 1.36 1.332912122e+02 1.291584597e+02 2.355259999e+02 1.38 1.250991479e+02 1.244756651e+02 2.264824376e+02 1.40 1.156306246e+02 1.150936704e+02 2.104981835e+02 1.42 1.068420649e+02 1.063477652e+02 1.955697766e+02 1.44 9.870853707e+01 9.827626880e+01 1.817487429e+02 1.46 9.117540406e+01 9.082643656e+01 1.689504167e+02 1.48 8.419140658e+01 8.394402747e+01 1.570882561e+02 1.50 7.771068388e+01 7.757989775e+01 1.460836912e+02 1.52 7.169236083e+01 7.168997773e+01 1.358660584e+02 1.54 6.609993610e+01 6.623460948e+01 1.263715882e+02 1.56 6.090065590e+01 6.117794485e+01 1.175424846e+02 1.58 5.606490568e+01 5.648746680e+01 1.093261907e+02 1.60 5.156580180e+01 5.213360900e+01 1.016748028e+02 1.62 4.737887597e+01 4.808944742e+01 9.454459377e+01 1.64 4.348180837e+01 4.433044249e+01 8.789561270e+01 1.66 3.985419950e+01 4.083421785e+01 8.169134056e+01 1.68 3.647737352e+01 3.758036712e+01 7.589838874e+01 1.70 3.333420708e+01 3.455028188e+01 7.048623006e+01 1.72 3.040897939e+01 3.172699674e+01 6.542695614e+01 1.74 2.768724007e+01 2.909504904e+01 6.069505738e+01 1.76 2.515567555e+01 2.664035040e+01 5.626722136e+01 1.78 2.280190887e+01 2.435006902e+01 5.212214787e+01 1.80 2.061437027e+01 2.221252164e+01 4.824037900e+01 1.82 1.858224617e+01 2.021707371e+01 4.460414209e+01 1.84 1.669543374e+01 1.835404763e+01 4.119720518e+01 1.86 1.494449756e+01 1.661463810e+01 3.800474355e+01 1.88 1.332062803e+01 1.499083348e+01 3.501321582e+01 1.90 1.181559473e+01 1.347532491e+01 3.221022193e+01 1.92 1.042169055e+01 1.206139112e+01 2.958432501e+01 1.94 9.131692242e+00 1.074282725e+01 2.712493976e+01 1.96 7.938828956e+00 9.513892121e+00 2.482224863e+01 1.98 6.836753137e+00 8.369230073e+00 2.266708023e+01 2.00 5.819513465e+00 7.303802577e+00 2.065080270e+01 2.02 4.881529745e+00 6.312864000e+00 1.876528350e+01 2.04 4.017569493e+00 5.391943458e+00 1.700285863e+01 2.06 3.222726153e+00 4.536828044e+00 1.535630409e+01 2.08 2.492398761e+00 3.743547263e+00 1.381880937e+01 2.10 1.822272959e+00 3.008358540e+00 1.238395282e+01 2.12 1.208303272e+00 2.327733751e+00 1.104567857e+01 2.14 6.466965194e-01 1.698346645e+00 9.798275169e+00 2.16 1.338963078e-01 1.117061086e+00 8.636355435e+00 2.18 -3.334314895e-01 5.809200863e-01 7.554837743e+00 2.20 -7.584123308e-01 8.713550315e-02 6.548928426e+00 2.22 -1.143975753e+00 -3.669216016e-01 5.614105288e+00 2.24 -1.492867312e+00 -7.837299998e-01 4.746102162e+00 2.26 -1.807659789e+00 -1.165626803e+00 3.940894367e+00 2.28 -2.090763699e+00 -1.514815444e+00 3.194685079e+00 2.30 -2.344437153e+00 -1.833373177e+00 2.503892501e+00 2.32 -2.570795116e+00 -2.123258157e+00 1.865137784e+00 2.34 -2.771818100e+00 -2.386316080e+00 1.275233676e+00 2.36 -2.949360328e+00 -2.624286457e+00 7.311738220e-01 2.38 -3.105157408e+00 -2.838808521e+00 2.301226760e-01 2.40 -3.240834586e+00 -3.031426790e+00 -2.305939907e-01 2.42 -3.357916885e+00 -3.203596330e+00 -6.534980537e-01 2.44 -3.457834898e+00 -3.356687708e+00 -1.040967486e+00 2.46 -3.541925380e+00 -3.491991667e+00 -1.395244325e+00 2.48 -3.611424352e+00 -3.610723553e+00 -1.718442200e+00 2.50 -3.667447865e+00 -3.714027483e+00 -2.012553435e+00 2.52 -3.711062047e+00 -3.802980286e+00 -2.279455751e+00 2.54 -3.743325689e+00 -3.878595228e+00 -2.520918604e+00 2.56 -3.765184115e+00 -3.941825535e+00 -2.738609162e+00 2.58 -3.777519428e+00 -3.993567714e+00 -2.934097958e+00 2.60 -3.781154389e+00 -4.034664702e+00 -3.108864236e+00 2.62 -3.776856079e+00 -4.065908836e+00 -3.264300986e+00 2.64 -3.765339331e+00 -4.088044668e+00 -3.401719724e+00 2.66 -3.747269964e+00 -4.101771620e+00 -3.522354994e+00 2.68 -3.723267825e+00 -4.107746499e+00 -3.627368634e+00 2.70 -3.693909646e+00 -4.106585874e+00 -3.717853801e+00 2.72 -3.659731733e+00 -4.098868330e+00 -3.794838785e+00 2.74 -3.621232496e+00 -4.085136585e+00 -3.859290610e+00 2.76 -3.578878934e+00 -4.065899514e+00 -3.912118438e+00 2.78 -3.533143510e+00 -4.041634043e+00 -3.954176793e+00 2.80 -3.484524851e+00 -4.012786955e+00 -3.986268608e+00 2.82 -3.433521525e+00 -3.979776590e+00 -4.009148102e+00 2.84 -3.380566138e+00 -3.942994458e+00 -4.023523509e+00 2.86 -3.325889650e+00 -3.902806763e+00 -4.030059652e+00 2.88 -3.269279531e+00 -3.859555843e+00 -4.029380385e+00 2.90 -3.210286850e+00 -3.813561534e+00 -4.022070891e+00 2.92 -3.150000939e+00 -3.765123055e+00 -4.008679866e+00 2.94 -3.088758050e+00 -3.714533567e+00 -3.989721584e+00 2.96 -3.026768973e+00 -3.662099936e+00 -3.965677839e+00 2.98 -2.964227390e+00 -3.608136382e+00 -3.936999798e+00 3.00 -2.901311005e+00 -3.552941026e+00 -3.904109738e+00 3.02 -2.838182601e+00 -3.496745763e+00 -3.867402700e+00 3.04 -2.774991043e+00 -3.439622828e+00 -3.827248046e+00 3.06 -2.711872206e+00 -3.381330367e+00 -3.783990933e+00 3.08 -2.648949857e+00 -3.321823490e+00 -3.737953711e+00 3.10 -2.586336476e+00 -3.261783626e+00 -3.689437238e+00 3.12 -2.524134033e+00 -3.201359998e+00 -3.638722130e+00 3.14 -2.462434709e+00 -3.140685337e+00 -3.586069933e+00 3.16 -2.401321579e+00 -3.079882127e+00 -3.531724244e+00 3.18 -2.340869249e+00 -3.019063227e+00 -3.475911761e+00 3.20 -2.281144455e+00 -2.958332455e+00 -3.418843275e+00 3.22 -2.222206621e+00 -2.897785143e+00 -3.360714617e+00 3.24 -2.164108389e+00 -2.837508661e+00 -3.301707540e+00 3.26 -2.106896108e+00 -2.777582910e+00 -3.241990562e+00 3.28 -2.050610296e+00 -2.718080791e+00 -3.181719762e+00 3.30 -1.995286069e+00 -2.659068644e+00 -3.121039522e+00 3.32 -1.940953552e+00 -2.600606663e+00 -3.060083242e+00 3.34 -1.887638249e+00 -2.542749290e+00 -2.998974005e+00 3.36 -1.835361403e+00 -2.485545586e+00 -2.937825226e+00 3.38 -1.784140324e+00 -2.429039577e+00 -2.876746900e+00 3.40 -1.733988697e+00 -2.373270586e+00 -2.815872289e+00 3.42 -1.684916875e+00 -2.318273544e+00 -2.755365577e+00 3.44 -1.636932145e+00 -2.264079280e+00 -2.695408644e+00 3.46 -1.590038981e+00 -2.210714802e+00 -2.636173840e+00 3.48 -1.544239282e+00 -2.158203553e+00 -2.577772368e+00 3.50 -1.499532589e+00 -2.106565655e+00 -2.520166292e+00 3.52 -1.455916288e+00 -2.055818145e+00 -2.463032269e+00 3.54 -1.413385805e+00 -2.005975190e+00 -2.405618265e+00 3.56 -1.371934781e+00 -1.957048290e+00 -2.348395414e+00 3.58 -1.331555239e+00 -1.909046474e+00 -2.291895408e+00 3.60 -1.292237735e+00 -1.861976476e+00 -2.236153366e+00 3.62 -1.253971506e+00 -1.815842913e+00 -2.181200327e+00 3.64 -1.216744600e+00 -1.770648440e+00 -2.127063528e+00 3.66 -1.180543999e+00 -1.726393902e+00 -2.073766666e+00 3.68 -1.145355737e+00 -1.683078477e+00 -2.021330145e+00 3.70 -1.111165006e+00 -1.640699808e+00 -1.969771306e+00 3.72 -1.077956250e+00 -1.599254128e+00 -1.919104649e+00 3.74 -1.045713266e+00 -1.558736379e+00 -1.869342033e+00 3.76 -1.014419279e+00 -1.519140320e+00 -1.820492873e+00 3.78 -9.840570281e-01 -1.480458633e+00 -1.772564320e+00 3.80 -9.546088343e-01 -1.442683018e+00 -1.725561433e+00 3.82 -9.260566705e-01 -1.405804283e+00 -1.679487336e+00 3.84 -8.983822221e-01 -1.369812434e+00 -1.634343371e+00 3.86 -8.715669447e-01 -1.334696749e+00 -1.590129241e+00 3.88 -8.455921327e-01 -1.300445856e+00 -1.546843138e+00 3.90 -8.204437076e-01 -1.267047803e+00 -1.504481872e+00 3.92 -7.961438884e-01 -1.234490121e+00 -1.463040982e+00 3.94 -7.727972920e-01 -1.202759888e+00 -1.422514854e+00 3.96 -7.506372888e-01 -1.171843784e+00 -1.382896814e+00 3.98 -7.300772959e-01 -1.141728145e+00 -1.344179230e+00 4.00 -7.117501444e-01 -1.112399014e+00 -1.306353600e+00 4.02 -6.964479632e-01 -1.083842182e+00 -1.269410636e+00 4.04 -6.847082547e-01 -1.056043239e+00 -1.233340342e+00 4.06 -6.755706867e-01 -1.028987608e+00 -1.198132088e+00 4.08 -6.642610785e-01 -1.002660584e+00 -1.163774679e+00 4.10 -6.475628514e-01 -9.770473701e-01 -1.130256417e+00 4.12 -6.312833137e-01 -9.521331075e-01 -1.097565162e+00 4.14 -6.155131973e-01 -9.279029062e-01 -1.065688389e+00 4.16 -6.002375904e-01 -9.043418724e-01 -1.034613235e+00 4.18 -5.854418368e-01 -8.814351339e-01 -1.004326553e+00 4.20 -5.711115445e-01 -8.591678634e-01 -9.748149516e-01 4.22 -5.572325937e-01 -8.375253002e-01 -9.460648398e-01 4.24 -5.437911434e-01 -8.164927702e-01 -9.180624639e-01 4.26 -5.307519810e-01 -7.960557036e-01 -8.907939436e-01 4.28 -5.177074663e-01 -7.761996520e-01 -8.642453050e-01 4.30 -5.034341805e-01 -7.569103034e-01 -8.384025110e-01 4.32 -4.858820097e-01 -7.381734960e-01 -8.132514895e-01 4.34 -4.622408657e-01 -7.199752307e-01 -7.887781595e-01 4.36 -4.290746459e-01 -7.023016826e-01 -7.649684545e-01 4.38 -3.827408483e-01 -6.851392111e-01 -7.418083451e-01 4.40 -3.209252275e-01 -6.684743689e-01 -7.192838585e-01 4.42 -2.482989926e-01 -6.522939102e-01 -6.973810973e-01 4.44 -1.910940838e-01 -6.365847981e-01 -6.760862562e-01 4.46 -1.718102374e-01 -6.213342106e-01 -6.553856372e-01 4.48 -1.611648792e-01 -6.065295460e-01 -6.352656635e-01 4.50 -1.554949407e-01 -5.921584282e-01 -6.157128922e-01 4.52 -1.500171150e-01 -5.782087099e-01 -5.967140257e-01 4.54 -1.447253424e-01 -5.646684765e-01 -5.782559216e-01 4.56 -1.396137259e-01 -5.515260485e-01 -5.603256021e-01 4.58 -1.346765284e-01 -5.387699835e-01 -5.429102622e-01 4.60 -1.299081707e-01 -5.263890781e-01 -5.259972765e-01 4.62 -1.253032284e-01 -5.143723683e-01 -5.095742058e-01 4.64 -1.208564293e-01 -5.027091308e-01 -4.936288027e-01 4.66 -1.165626507e-01 -4.913888825e-01 -4.781490161e-01 4.68 -1.124169164e-01 -4.804013803e-01 -4.631229954e-01 4.70 -1.084143940e-01 -4.697366205e-01 -4.485390937e-01 4.72 -1.045503917e-01 -4.593848378e-01 -4.343858710e-01 4.74 -1.008203555e-01 -4.493365037e-01 -4.206520960e-01 4.76 -9.721723993e-02 -4.395730743e-01 -4.073186096e-01 4.78 -9.368461345e-02 -4.298985167e-01 -3.942122060e-01 4.80 -9.005912460e-02 -4.197155034e-01 -3.808218289e-01 4.82 -8.608156660e-02 -4.080278621e-01 -3.663198058e-01 4.84 -8.141977958e-02 -3.934709770e-01 -3.496033607e-01 4.86 -7.569557958e-02 -3.743284240e-01 -3.293155623e-01 4.88 -6.852079359e-02 -3.485398712e-01 -3.038461411e-01 4.90 -5.955080661e-02 -3.137330843e-01 -2.713368034e-01 4.92 -4.857132637e-02 -2.673836716e-01 -2.297772337e-01 4.94 -3.565096262e-02 -2.073775810e-01 -1.774255565e-01 4.96 -2.143559894e-02 -1.336959992e-01 -1.141676033e-01 4.98 -7.802345452e-03 -5.338413487e-02 -4.566615196e-02 5.00 -2.469895040e-24 -4.031264615e-23 -4.147677762e-23 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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