# 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 = CuS3SiS # 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 7.901165936e+02 nan nan 0.92 7.082486865e+02 nan nan 0.94 6.325279960e+02 nan nan 0.96 5.633642789e+02 nan nan 0.98 5.008058153e+02 6.726908668e+02 nan 1.00 4.446600602e+02 6.128158150e+02 nan 1.02 3.945817004e+02 5.573917395e+02 7.351181998e+02 1.04 3.501361361e+02 5.064349892e+02 6.726936098e+02 1.06 3.108328849e+02 4.598103084e+02 6.153568026e+02 1.08 2.756991172e+02 4.160479748e+02 5.609288610e+02 1.10 2.441954460e+02 3.747596145e+02 5.088925475e+02 1.12 2.160953554e+02 3.363024079e+02 4.598730605e+02 1.14 1.911375169e+02 3.008459673e+02 4.142271982e+02 1.16 1.690464407e+02 2.684270616e+02 3.721175942e+02 1.18 1.495459368e+02 2.389888617e+02 3.335662005e+02 1.20 1.323681960e+02 2.124108136e+02 2.984955320e+02 1.22 1.172596380e+02 1.885311952e+02 2.667602469e+02 1.24 1.039843893e+02 1.671639491e+02 2.381710988e+02 1.26 9.232606261e+01 1.481110920e+02 2.125129346e+02 1.28 8.208833361e+01 1.311716953e+02 1.895580260e+02 1.30 7.309468630e+01 1.161482352e+02 1.690757755e+02 1.32 6.518761190e+01 1.028509370e+02 1.508396243e+02 1.34 5.822745937e+01 9.110059994e+01 1.346318040e+02 1.36 5.209109214e+01 8.073028779e+01 1.202464452e+02 1.38 4.667045353e+01 7.158617718e+01 1.074914454e+02 1.40 4.187111863e+01 6.352779786e+01 9.618943627e+01 1.42 3.761088170e+01 5.642784064e+01 8.617808118e+01 1.44 3.381841285e+01 5.017166553e+01 7.730988930e+01 1.46 3.043200455e+01 4.465661732e+01 6.945169938e+01 1.48 2.739841802e+01 3.979122185e+01 6.248393970e+01 1.50 2.467183414e+01 3.549432057e+01 5.629974944e+01 1.52 2.221290813e+01 3.169418766e+01 5.080402972e+01 1.54 1.998792439e+01 2.832765520e+01 4.591246501e+01 1.56 1.796804556e+01 2.533926964e+01 4.155055192e+01 1.58 1.612864971e+01 2.268049314e+01 3.765265890e+01 1.60 1.444874716e+01 2.030895570e+01 3.416112917e+01 1.62 1.291047035e+01 1.818776521e+01 3.102544089e+01 1.64 1.149862882e+01 1.628487574e+01 2.820142821e+01 1.66 1.020032214e+01 1.457251282e+01 2.565056459e+01 1.68 9.004604408e+00 1.302665577e+01 2.333931099e+01 1.70 7.902185288e+00 1.162657249e+01 2.123852497e+01 1.72 6.885077207e+00 1.035440404e+01 1.932292858e+01 1.74 5.946297621e+00 9.194795653e+00 1.757063261e+01 1.76 5.079707489e+00 8.134569396e+00 1.596271147e+01 1.78 4.279801317e+00 7.162435401e+00 1.448282590e+01 1.80 3.541571826e+00 6.268735895e+00 1.311688922e+01 1.82 2.860456250e+00 5.445190105e+00 1.185277228e+01 1.84 2.232291469e+00 4.684664818e+00 1.068004423e+01 1.86 1.653273764e+00 3.981015352e+00 9.589744917e+00 1.88 1.119922739e+00 3.328952364e+00 8.574185281e+00 1.90 6.290491324e-01 2.723925611e+00 7.626773272e+00 1.92 1.777260361e-01 2.162022390e+00 6.741861772e+00 1.94 -2.367367936e-01 1.639879039e+00 5.914616131e+00 1.96 -6.168158246e-01 1.154601211e+00 5.140894882e+00 1.98 -9.647941913e-01 7.036629007e-01 4.417098599e+00 2.00 -1.282779928e+00 2.848191074e-01 3.740039213e+00 2.02 -1.572722231e+00 -1.039340191e-01 3.106880561e+00 2.04 -1.836426013e+00 -4.643900068e-01 2.515092479e+00 2.06 -2.075564906e+00 -7.981589720e-01 1.962410767e+00 2.08 -2.291694416e+00 -1.106695149e+00 1.446796240e+00 2.10 -2.486275356e+00 -1.391352054e+00 9.663523050e-01 2.12 -2.660691332e+00 -1.653422020e+00 5.192660055e-01 2.14 -2.816253020e+00 -1.894140733e+00 1.038015338e-01 2.16 -2.954201341e+00 -2.114689077e+00 -2.817022072e-01 2.18 -3.075710543e+00 -2.316194967e+00 -6.388340332e-01 2.20 -3.181891195e+00 -2.499735165e+00 -9.691128937e-01 2.22 -3.273793079e+00 -2.666337080e+00 -1.273990263e+00 2.24 -3.352407989e+00 -2.816980540e+00 -1.554852501e+00 2.26 -3.418672433e+00 -2.952599536e+00 -1.813023178e+00 2.28 -3.473470245e+00 -3.074083934e+00 -2.049765361e+00 2.30 -3.517635089e+00 -3.182281155e+00 -2.266283855e+00 2.32 -3.551952885e+00 -3.277997815e+00 -2.463727399e+00 2.34 -3.577164128e+00 -3.362001323e+00 -2.643190810e+00 2.36 -3.593966124e+00 -3.435021452e+00 -2.805717077e+00 2.38 -3.603015139e+00 -3.497751850e+00 -2.952299403e+00 2.40 -3.604928446e+00 -3.550851525e+00 -3.083883186e+00 2.42 -3.600286309e+00 -3.594946279e+00 -3.201367956e+00 2.44 -3.589633863e+00 -3.630630102e+00 -3.305609242e+00 2.46 -3.573482925e+00 -3.658466519e+00 -3.397420396e+00 2.48 -3.552313723e+00 -3.678989899e+00 -3.477574351e+00 2.50 -3.526576549e+00 -3.692706720e+00 -3.546805326e+00 2.52 -3.496693342e+00 -3.700096788e+00 -3.605810480e+00 2.54 -3.463059187e+00 -3.701614419e+00 -3.655251501e+00 2.56 -3.426043766e+00 -3.697689576e+00 -3.695756149e+00 2.58 -3.385992722e+00 -3.688728965e+00 -3.727919743e+00 2.60 -3.343228972e+00 -3.675117094e+00 -3.752306591e+00 2.62 -3.298053952e+00 -3.657217292e+00 -3.769451374e+00 2.64 -3.250748807e+00 -3.635372686e+00 -3.779860475e+00 2.66 -3.201575522e+00 -3.609907144e+00 -3.784013263e+00 2.68 -3.150777993e+00 -3.581126183e+00 -3.782363319e+00 2.70 -3.098583058e+00 -3.549317836e+00 -3.775339629e+00 2.72 -3.045201463e+00 -3.514753486e+00 -3.763347716e+00 2.74 -2.990828792e+00 -3.477688674e+00 -3.746770740e+00 2.76 -2.935648916e+00 -3.438363858e+00 -3.725970542e+00 2.78 -2.879856095e+00 -3.397005160e+00 -3.701288660e+00 2.80 -2.823665605e+00 -3.353825065e+00 -3.673047290e+00 2.82 -2.767295379e+00 -3.309023101e+00 -3.641550214e+00 2.84 -2.710925489e+00 -3.262786486e+00 -3.607083694e+00 2.86 -2.654619609e+00 -3.215290747e+00 -3.569917319e+00 2.88 -2.598190359e+00 -3.166700315e+00 -3.530304822e+00 2.90 -2.541332194e+00 -3.117169090e+00 -3.488484862e+00 2.92 -2.484635534e+00 -3.066841330e+00 -3.444681772e+00 2.94 -2.428247887e+00 -3.015859804e+00 -3.399106271e+00 2.96 -2.372246822e+00 -2.964376417e+00 -3.351956154e+00 2.98 -2.316702771e+00 -2.912547541e+00 -3.303416940e+00 3.00 -2.261679484e+00 -2.860520185e+00 -3.253662499e+00 3.02 -2.207234468e+00 -2.808404417e+00 -3.202855652e+00 3.04 -2.153419389e+00 -2.756223925e+00 -3.151148739e+00 3.06 -2.100280466e+00 -2.703836692e+00 -3.098684162e+00 3.08 -2.047858829e+00 -2.651215465e+00 -3.045594908e+00 3.10 -1.996190869e+00 -2.598721341e+00 -2.992005044e+00 3.12 -1.945308558e+00 -2.546426145e+00 -2.938030191e+00 3.14 -1.895239760e+00 -2.494393269e+00 -2.883777973e+00 3.16 -1.846008515e+00 -2.442680995e+00 -2.829348451e+00 3.18 -1.797635314e+00 -2.391342779e+00 -2.774834527e+00 3.20 -1.750137355e+00 -2.340427535e+00 -2.720322344e+00 3.22 -1.703528784e+00 -2.289979893e+00 -2.665891650e+00 3.24 -1.657820921e+00 -2.240040452e+00 -2.611616156e+00 3.26 -1.613022474e+00 -2.190646022e+00 -2.557563873e+00 3.28 -1.569139740e+00 -2.141829841e+00 -2.503797433e+00 3.30 -1.526176792e+00 -2.093621801e+00 -2.450374395e+00 3.32 -1.484135658e+00 -2.046048645e+00 -2.397347536e+00 3.34 -1.443016487e+00 -1.999134163e+00 -2.344765125e+00 3.36 -1.402817703e+00 -1.952899374e+00 -2.292671198e+00 3.38 -1.363536152e+00 -1.907362706e+00 -2.241109561e+00 3.40 -1.325167241e+00 -1.862540153e+00 -2.190141039e+00 3.42 -1.287705064e+00 -1.818445439e+00 -2.139847495e+00 3.44 -1.251142523e+00 -1.775090164e+00 -2.090322208e+00 3.46 -1.215471438e+00 -1.732483944e+00 -2.041651851e+00 3.48 -1.180682657e+00 -1.690634542e+00 -1.993883832e+00 3.50 -1.146766149e+00 -1.649548001e+00 -1.946971977e+00 3.52 -1.113711099e+00 -1.609228756e+00 -1.900693635e+00 3.54 -1.081505991e+00 -1.569679751e+00 -1.854565348e+00 3.56 -1.050138691e+00 -1.530902544e+00 -1.808877434e+00 3.58 -1.019596516e+00 -1.492897408e+00 -1.763950790e+00 3.60 -9.898663082e-01 -1.455663427e+00 -1.719794530e+00 3.62 -9.609344954e-01 -1.419198584e+00 -1.676415958e+00 3.64 -9.327871526e-01 -1.383499850e+00 -1.633820688e+00 3.66 -9.054100569e-01 -1.348563257e+00 -1.592012765e+00 3.68 -8.787887380e-01 -1.314383980e+00 -1.550994771e+00 3.70 -8.529085266e-01 -1.280956406e+00 -1.510767938e+00 3.72 -8.277545975e-01 -1.248274199e+00 -1.471332237e+00 3.74 -8.033120104e-01 -1.216330365e+00 -1.432686480e+00 3.76 -7.795657473e-01 -1.185117313e+00 -1.394828404e+00 3.78 -7.565007468e-01 -1.154626907e+00 -1.357754755e+00 3.80 -7.341019353e-01 -1.124850520e+00 -1.321461369e+00 3.82 -7.123542568e-01 -1.095779084e+00 -1.285943242e+00 3.84 -6.912426986e-01 -1.067403138e+00 -1.251194603e+00 3.86 -6.707523162e-01 -1.039712866e+00 -1.217208980e+00 3.88 -6.508681237e-01 -1.012698144e+00 -1.183979259e+00 3.90 -6.315467540e-01 -9.863485729e-01 -1.151497747e+00 3.92 -6.125921028e-01 -9.606535181e-01 -1.119756221e+00 3.94 -5.935911317e-01 -9.356021407e-01 -1.088745984e+00 3.96 -5.739016676e-01 -9.111834296e-01 -1.058457914e+00 3.98 -5.526567311e-01 -8.873862305e-01 -1.028882504e+00 4.00 -5.288743299e-01 -8.641992730e-01 -1.000009910e+00 4.02 -5.019485335e-01 -8.416111964e-01 -9.718299872e-01 4.04 -4.729817445e-01 -8.196105729e-01 -9.443323313e-01 4.06 -4.463789700e-01 -7.981859300e-01 -9.175063095e-01 4.08 -4.271735350e-01 -7.773257706e-01 -8.913410953e-01 4.10 -4.133117097e-01 -7.570185923e-01 -8.658256989e-01 4.12 -3.999324007e-01 -7.372531935e-01 -8.409489950e-01 4.14 -3.869604889e-01 -7.180316517e-01 -8.166997499e-01 4.16 -3.743850357e-01 -6.994002872e-01 -7.930666463e-01 4.18 -3.621953103e-01 -6.814554226e-01 -7.700383058e-01 4.20 -3.503807914e-01 -6.643318242e-01 -7.476033108e-01 4.22 -3.389311683e-01 -6.481706551e-01 -7.257502241e-01 4.24 -3.278363416e-01 -6.330544503e-01 -7.044676073e-01 4.26 -3.170802997e-01 -6.189028904e-01 -6.837440379e-01 4.28 -3.065454169e-01 -6.053538393e-01 -6.635681247e-01 4.30 -2.959073362e-01 -5.917573850e-01 -6.439285229e-01 4.32 -2.846554582e-01 -5.776081325e-01 -6.248139466e-01 4.34 -2.721132019e-01 -5.632543719e-01 -6.062131818e-01 4.36 -2.574288576e-01 -5.492436517e-01 -5.881150974e-01 4.38 -2.395413533e-01 -5.356209656e-01 -5.705086550e-01 4.40 -2.171757864e-01 -5.223764674e-01 -5.533829191e-01 4.42 -1.890584906e-01 -5.095004694e-01 -5.367270646e-01 4.44 -1.549038643e-01 -4.969834450e-01 -5.205303854e-01 4.46 -1.190448907e-01 -4.848160316e-01 -5.047823009e-01 4.48 -1.043751975e-01 -4.729890332e-01 -4.894723622e-01 4.50 -1.012351869e-01 -4.614934221e-01 -4.745902578e-01 4.52 -9.818844421e-02 -4.503203407e-01 -4.601258184e-01 4.54 -9.523227016e-02 -4.394611024e-01 -4.460690216e-01 4.56 -9.236403929e-02 -4.289071926e-01 -4.324099953e-01 4.58 -8.958119832e-02 -4.186502693e-01 -4.191390213e-01 4.60 -8.688126434e-02 -4.086821633e-01 -4.062465381e-01 4.62 -8.426182319e-02 -3.989948781e-01 -3.937231430e-01 4.64 -8.172052773e-02 -3.895805897e-01 -3.815595944e-01 4.66 -7.925509621e-02 -3.804316462e-01 -3.697468135e-01 4.68 -7.686331066e-02 -3.715405666e-01 -3.582758850e-01 4.70 -7.454301523e-02 -3.629000404e-01 -3.471380585e-01 4.72 -7.229211468e-02 -3.545029261e-01 -3.363247487e-01 4.74 -7.010857281e-02 -3.463422498e-01 -3.258275360e-01 4.76 -6.798877532e-02 -3.384047099e-01 -3.156334567e-01 4.78 -6.589817197e-02 -3.305526463e-01 -3.056408185e-01 4.80 -6.373446802e-02 -3.223682292e-01 -2.955545594e-01 4.82 -6.133271237e-02 -3.131555472e-01 -2.848966749e-01 4.84 -5.847660728e-02 -3.019567264e-01 -2.730133635e-01 4.86 -5.490987084e-02 -2.875471988e-01 -2.590405042e-01 4.88 -5.034950374e-02 -2.684079761e-01 -2.418128137e-01 4.90 -4.450594897e-02 -2.426956046e-01 -2.197252364e-01 4.92 -3.712295843e-02 -2.082907575e-01 -1.906200593e-01 4.94 -2.806889467e-02 -1.631537987e-01 -1.519337510e-01 4.96 -1.756038492e-02 -1.065990642e-01 -1.017558486e-01 4.98 -6.759570202e-03 -4.334415756e-02 -4.281367646e-02 5.00 -2.331418694e-23 -6.529013766e-23 -6.853797138e-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 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