# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = Se3Te # 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 2.421623907e+04 nan nan 0.88 2.109636445e+04 nan nan 0.90 1.843050567e+04 nan nan 0.92 1.614626216e+04 nan nan 0.94 1.418606720e+04 2.399811582e+04 nan 0.96 1.250021398e+04 2.113283734e+04 2.508964737e+04 0.98 1.104335702e+04 1.864950227e+04 2.217434987e+04 1.00 9.778705325e+03 1.649399310e+04 1.964509575e+04 1.02 8.677258732e+03 1.462365835e+04 1.744579473e+04 1.04 7.714541786e+03 1.300315805e+04 1.552592987e+04 1.06 6.870315072e+03 1.159825417e+04 1.384170290e+04 1.08 6.127725230e+03 1.037482061e+04 1.235922042e+04 1.10 5.471938220e+03 9.301260147e+03 1.105168748e+04 1.12 4.890315976e+03 8.351475304e+03 9.895506795e+03 1.14 4.372984390e+03 7.506392036e+03 8.870862965e+03 1.16 3.912640720e+03 6.751715302e+03 7.962234825e+03 1.18 3.503799517e+03 6.075945019e+03 7.157163061e+03 1.20 3.141778707e+03 5.470333576e+03 6.444609099e+03 1.22 2.822162530e+03 4.928046915e+03 5.813729010e+03 1.24 2.540491460e+03 4.442865778e+03 5.253883829e+03 1.26 2.292260646e+03 4.008898839e+03 4.755339528e+03 1.28 2.073192199e+03 3.620919449e+03 4.310054528e+03 1.30 1.879430083e+03 3.274500560e+03 3.911996108e+03 1.32 1.707638088e+03 2.965731473e+03 3.556382984e+03 1.34 1.554994545e+03 2.690959658e+03 3.238823108e+03 1.36 1.418954609e+03 2.446825779e+03 2.955183192e+03 1.38 1.297042393e+03 2.230204437e+03 2.701580572e+03 1.40 1.186906042e+03 2.038020402e+03 2.474230507e+03 1.42 1.086555395e+03 1.867208544e+03 2.269445424e+03 1.44 9.945746747e+02 1.714825571e+03 2.083906977e+03 1.46 9.100767033e+02 1.578131131e+03 1.914958258e+03 1.48 8.324769339e+02 1.454615091e+03 1.760589308e+03 1.50 7.613456203e+02 1.342070036e+03 1.619177450e+03 1.52 6.963256615e+02 1.238681081e+03 1.489385133e+03 1.54 6.370628077e+02 1.143046868e+03 1.370199317e+03 1.56 5.831730652e+02 1.054147776e+03 1.260874518e+03 1.58 5.342306123e+02 9.712716837e+02 1.160767667e+03 1.60 4.897638697e+02 8.939418933e+02 1.069208211e+03 1.62 4.492705167e+02 8.218490682e+02 9.854734700e+02 1.64 4.122531243e+02 7.547797999e+02 9.088128925e+02 1.66 3.782659303e+02 6.925540609e+02 8.384823083e+02 1.68 3.469532282e+02 6.349885327e+02 7.737790065e+02 1.70 3.180541383e+02 5.818905761e+02 7.140747241e+02 1.72 2.913728863e+02 5.330639756e+02 6.588424795e+02 1.74 2.667499844e+02 4.883146500e+02 6.076600585e+02 1.76 2.440508900e+02 4.474520779e+02 5.601828400e+02 1.78 2.231597958e+02 4.102839468e+02 5.161209000e+02 1.80 2.039764213e+02 3.766060370e+02 4.752395959e+02 1.82 1.864145089e+02 3.461942695e+02 4.373590009e+02 1.84 1.703970568e+02 3.188036630e+02 4.023379970e+02 1.86 1.558485069e+02 2.941722858e+02 3.700498650e+02 1.88 1.426887567e+02 2.720277876e+02 3.403639636e+02 1.90 1.308313407e+02 2.520952044e+02 3.131401898e+02 1.92 1.201837629e+02 2.341044611e+02 2.882304973e+02 1.94 1.106483860e+02 2.177963644e+02 2.654823737e+02 1.96 1.021236875e+02 2.029283898e+02 2.447432595e+02 1.98 9.450584414e+01 1.892834512e+02 2.258653909e+02 2.00 8.769049091e+01 1.766802350e+02 2.087099743e+02 2.02 8.157439766e+01 1.649771699e+02 1.931490960e+02 2.04 7.605686834e+01 1.540656999e+02 1.790639356e+02 2.06 7.104113448e+01 1.438592903e+02 1.663393222e+02 2.08 6.643664389e+01 1.342878068e+02 1.548574359e+02 2.10 6.216302754e+01 1.252972805e+02 1.444945443e+02 2.12 5.815480104e+01 1.168495891e+02 1.351221082e+02 2.14 5.436431802e+01 1.089192305e+02 1.266107554e+02 2.16 5.076111862e+01 1.014876581e+02 1.188358546e+02 2.18 4.732799583e+01 9.453797391e+01 1.116838081e+02 2.20 4.405589428e+01 8.805224541e+01 1.050574000e+02 2.22 4.093944427e+01 8.201089209e+01 9.887800034e+01 2.24 3.797415195e+01 7.639261230e+01 9.308337781e+01 2.26 3.515546600e+01 7.117436409e+01 8.762276540e+01 2.28 3.247870868e+01 6.633141088e+01 8.245325335e+01 2.30 2.993909250e+01 6.183747366e+01 7.753955150e+01 2.32 2.753172849e+01 5.766500627e+01 7.285504570e+01 2.34 2.525164835e+01 5.378563071e+01 6.838188856e+01 2.36 2.309384649e+01 5.017075288e+01 6.410951255e+01 2.38 2.105334315e+01 4.679236105e+01 6.003195519e+01 2.40 1.912527097e+01 4.362397379e+01 5.614515921e+01 2.42 1.730498031e+01 4.064163264e+01 5.244536853e+01 2.44 1.558815507e+01 3.782478947e+01 4.892866319e+01 2.46 1.397092221e+01 3.515685166e+01 4.559091642e+01 2.48 1.244992920e+01 3.262516564e+01 4.242777265e+01 2.50 1.102235976e+01 3.022035619e+01 3.943460545e+01 2.52 9.685865022e+00 2.793520963e+01 3.660648981e+01 2.54 8.438411180e+00 2.576358039e+01 3.393817896e+01 2.56 7.278087275e+00 2.369978994e+01 3.142407652e+01 2.58 6.202945550e+00 2.173856680e+01 2.905823323e+01 2.60 5.210925521e+00 1.987520192e+01 2.683434728e+01 2.62 4.299843047e+00 1.810568071e+01 2.474578200e+01 2.64 3.467391941e+00 1.642674472e+01 2.278560093e+01 2.66 2.711138526e+00 1.483586395e+01 2.094662475e+01 2.68 2.028514866e+00 1.333110617e+01 1.922151221e+01 2.70 1.416813246e+00 1.191092318e+01 1.760286706e+01 2.72 8.731826162e-01 1.057391743e+01 1.608337053e+01 2.74 3.946268783e-01 9.318670088e+00 1.465593583e+01 2.76 -2.199445204e-02 8.143669198e+00 1.331387624e+01 2.78 -3.799631100e-01 7.047301607e+00 1.205107203e+01 2.80 -6.826961878e-01 6.027853472e+00 1.086211477e+01 2.82 -9.337372505e-01 5.083503379e+00 9.742402059e+00 2.84 -1.136744231e+00 4.212313910e+00 8.688155365e+00 2.86 -1.295473944e+00 3.412224118e+00 7.696343573e+00 2.88 -1.413763029e+00 2.681043421e+00 6.764518582e+00 2.90 -1.495505274e+00 2.016446445e+00 5.890599712e+00 2.92 -1.544625295e+00 1.415970840e+00 5.072679485e+00 2.94 -1.565048658e+00 8.770161868e-01 4.308909903e+00 2.96 -1.560668660e+00 3.968459181e-01 3.597486149e+00 2.98 -1.535310107e+00 -2.740812552e-02 2.936678057e+00 3.00 -1.492690580e+00 -3.987376637e-01 2.324859456e+00 3.02 -1.436379876e+00 -7.202464689e-01 1.760517355e+00 3.04 -1.369758476e+00 -9.951344073e-01 1.242247079e+00 3.06 -1.295976082e+00 -1.226677741e+00 7.687328594e-01 3.08 -1.217911507e+00 -1.418204164e+00 3.387138963e-01 3.10 -1.138135357e+00 -1.573063386e+00 -4.905884730e-02 3.12 -1.058877168e+00 -1.694593041e+00 -3.958671147e-01 3.14 -9.819988668e-01 -1.786080530e+00 -7.030599627e-01 3.16 -9.089765612e-01 -1.850721779e+00 -9.720706152e-01 3.18 -8.408928040e-01 -1.891578653e+00 -1.204416667e+00 3.20 -7.784414762e-01 -1.911537551e+00 -1.401693153e+00 3.22 -7.219472142e-01 -1.913272660e+00 -1.565567196e+00 3.24 -6.714006913e-01 -1.899218160e+00 -1.697775334e+00 3.26 -6.265098022e-01 -1.871554010e+00 -1.800121055e+00 3.28 -5.867646770e-01 -1.832209272e+00 -1.874471331e+00 3.30 -5.515114312e-01 -1.782884466e+00 -1.922751945e+00 3.32 -5.200261941e-01 -1.725089825e+00 -1.946941514e+00 3.34 -4.915787418e-01 -1.660190163e+00 -1.949064102e+00 3.36 -4.654764760e-01 -1.589442133e+00 -1.931180412e+00 3.38 -4.410867143e-01 -1.514011084e+00 -1.895377527e+00 3.40 -4.178467240e-01 -1.434966181e+00 -1.843757114e+00 3.42 -3.952781196e-01 -1.353268176e+00 -1.778422190e+00 3.44 -3.730140266e-01 -1.269768156e+00 -1.701462476e+00 3.46 -3.508264952e-01 -1.185222256e+00 -1.614938455e+00 3.48 -3.286306020e-01 -1.100315661e+00 -1.520864279e+00 3.50 -3.064549574e-01 -1.015689170e+00 -1.421189779e+00 3.52 -2.843926456e-01 -9.319631325e-01 -1.317781827e+00 3.54 -2.625592934e-01 -8.497533079e-01 -1.212405418e+00 3.56 -2.410728754e-01 -7.696739391e-01 -1.106704909e+00 3.58 -2.200484619e-01 -6.923263282e-01 -1.002185871e+00 3.60 -1.995970259e-01 -6.182762175e-01 -9.001981762e-01 3.62 -1.798245626e-01 -5.480278222e-01 -8.019209233e-01 3.64 -1.608311293e-01 -4.820027702e-01 -7.083499431e-01 3.66 -1.427097968e-01 -4.205274306e-01 -6.202886818e-01 3.68 -1.255455197e-01 -3.638269081e-01 -5.383433324e-01 3.70 -1.094139349e-01 -3.120232686e-01 -4.629231603e-01 3.72 -9.438010463e-02 -2.651375040e-01 -3.942469660e-01 3.74 -8.049722644e-02 -2.230957850e-01 -3.323565396e-01 3.76 -6.780534329e-02 -1.857405321e-01 -2.771376390e-01 3.78 -5.633009659e-02 -1.528463794e-01 -2.283483399e-01 3.80 -4.608157907e-02 -1.241402747e-01 -1.856534086e-01 3.82 -3.705335961e-02 -9.932374680e-02 -1.486615839e-01 3.84 -2.922176897e-02 -7.809395243e-02 -1.169605964e-01 3.86 -2.254555272e-02 -6.015905269e-02 -9.014321528e-02 3.88 -1.696601309e-02 -4.524376841e-02 -6.781810277e-02 3.90 -1.240777130e-02 -3.308367775e-02 -4.960336291e-02 3.92 -8.780281858e-03 -2.341188179e-02 -3.510828054e-02 3.94 -5.980211466e-03 -1.594632361e-02 -2.391573418e-02 3.96 -3.894750045e-03 -1.038567892e-02 -1.557719342e-02 3.98 -2.405839529e-03 -6.415472117e-03 -9.622795841e-03 4.00 -1.395179991e-03 -3.720453234e-03 -5.580569538e-03 4.02 -7.497028880e-04 -1.999201741e-03 -2.998778025e-03 4.04 -3.670033253e-04 -9.786744715e-04 -1.468007325e-03 4.06 -1.600394097e-04 -4.267716156e-04 -6.401568313e-04 4.08 -6.031223863e-05 -1.608326227e-04 -2.412488777e-04 4.10 -1.883691600e-05 -5.023177518e-05 -7.534765935e-05 4.12 -4.593388565e-06 -1.224903614e-05 -1.837355410e-05 4.14 -8.009209002e-07 -2.135789067e-06 -3.203683598e-06 4.16 -8.722920566e-08 -2.326112151e-07 -3.489168226e-07 4.18 -4.766078137e-09 -1.270954170e-08 -1.906431255e-08 4.20 -8.931095330e-11 -2.381625421e-10 -3.572438132e-10 4.22 -2.785438836e-13 -7.427836896e-13 -1.114175534e-12 4.24 -3.026957496e-17 -8.071886657e-17 -1.210782998e-16 4.26 -1.848333228e-24 -4.928888607e-24 -7.393332911e-24 4.28 -1.072751394e-41 -2.860670384e-41 -4.291005576e-41 4.30 -2.702619897e-137 -7.206986392e-137 -1.081047959e-136 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 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