# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = AlTi3 # 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 1.110479483e+03 nan nan 0.80 1.011354897e+03 nan nan 0.82 9.221801363e+02 nan nan 0.84 8.421695381e+02 nan nan 0.86 7.697169951e+02 1.066712247e+03 nan 0.88 7.043360895e+02 9.794105174e+02 1.087970452e+03 0.90 6.451319682e+02 9.008019676e+02 1.001917091e+03 0.92 5.913019169e+02 8.299245401e+02 9.238188105e+02 0.94 5.423644355e+02 7.658385728e+02 8.521573305e+02 0.96 4.978986994e+02 7.069810923e+02 7.863217262e+02 0.98 4.574639331e+02 6.521332370e+02 7.258291180e+02 1.00 4.204050458e+02 6.012578649e+02 6.704501525e+02 1.02 3.864096540e+02 5.543994163e+02 6.196284144e+02 1.04 3.556031887e+02 5.112572976e+02 5.732626674e+02 1.06 3.279039560e+02 4.719169867e+02 5.312293396e+02 1.08 3.025066125e+02 4.364278195e+02 4.929621997e+02 1.10 2.789434002e+02 4.044792208e+02 4.576369605e+02 1.12 2.571801873e+02 3.755992184e+02 4.247312129e+02 1.14 2.372515111e+02 3.490758353e+02 3.941810646e+02 1.16 2.189172416e+02 3.244129209e+02 3.659378473e+02 1.18 2.019353276e+02 3.013219733e+02 3.398706826e+02 1.20 1.862620232e+02 2.797242201e+02 3.158144800e+02 1.22 1.716635880e+02 2.596328941e+02 2.937823562e+02 1.24 1.580385779e+02 2.410796645e+02 2.735204442e+02 1.26 1.453989095e+02 2.240105369e+02 2.545914636e+02 1.28 1.336296049e+02 2.082889711e+02 2.368449277e+02 1.30 1.226635560e+02 1.935205671e+02 2.201234704e+02 1.32 1.125007757e+02 1.794786917e+02 2.043021916e+02 1.34 1.031787500e+02 1.660939068e+02 1.894197947e+02 1.36 9.474846945e+01 1.534607639e+02 1.755207107e+02 1.38 8.723441114e+01 1.416572918e+02 1.626614323e+02 1.40 8.056991153e+01 1.306358383e+02 1.508881924e+02 1.42 7.460727049e+01 1.204498566e+02 1.402423925e+02 1.44 6.901972998e+01 1.111387015e+02 1.307173024e+02 1.46 6.368353209e+01 1.026798661e+02 1.220373800e+02 1.48 5.859106364e+01 9.509928539e+01 1.139396748e+02 1.50 5.371797300e+01 8.830427180e+01 1.061664049e+02 1.52 4.908459283e+01 8.218732472e+01 9.872352635e+01 1.54 4.471306511e+01 7.655662201e+01 9.163995146e+01 1.56 4.062406297e+01 7.132739913e+01 8.494252835e+01 1.58 3.683608896e+01 6.642302205e+01 7.865541181e+01 1.60 3.336431362e+01 6.183117184e+01 7.278797547e+01 1.62 3.021885813e+01 5.753188818e+01 6.732891175e+01 1.64 2.740266552e+01 5.349753542e+01 6.229267383e+01 1.66 2.489387598e+01 4.970210301e+01 5.764702522e+01 1.68 2.261214206e+01 4.612527434e+01 5.335651331e+01 1.70 2.049315807e+01 4.271604879e+01 4.942504379e+01 1.72 1.853212482e+01 3.944193238e+01 4.581448982e+01 1.74 1.672014880e+01 3.625960955e+01 4.245481425e+01 1.76 1.502421371e+01 3.317410834e+01 3.928616138e+01 1.78 1.339472529e+01 3.019590431e+01 3.628564817e+01 1.80 1.182328674e+01 2.734156406e+01 3.345509227e+01 1.82 1.031399063e+01 2.462776665e+01 3.079512678e+01 1.84 8.877314196e+00 2.207000317e+01 2.830516709e+01 1.86 7.521786246e+00 1.968265637e+01 2.598061214e+01 1.88 6.253900838e+00 1.747887343e+01 2.379297543e+01 1.90 5.078192694e+00 1.547007458e+01 2.173223322e+01 1.92 3.997426671e+00 1.365757221e+01 1.976418538e+01 1.94 3.012844607e+00 1.203274518e+01 1.788730642e+01 1.96 2.119859882e+00 1.059083402e+01 1.609630444e+01 1.98 1.311853631e+00 9.320950130e+00 1.438153995e+01 2.00 5.877289242e-01 8.207995135e+00 1.275282565e+01 2.02 -5.783519266e-02 7.200945604e+00 1.121865996e+01 2.04 -6.304390652e-01 6.266930426e+00 9.776991679e+00 2.06 -1.135906441e+00 5.378221470e+00 8.423486494e+00 2.08 -1.577595879e+00 4.533605266e+00 7.162894749e+00 2.10 -1.971745364e+00 3.734683262e+00 5.999225136e+00 2.12 -2.327647986e+00 2.981929604e+00 4.935632024e+00 2.14 -2.655690533e+00 2.270809728e+00 3.974205866e+00 2.16 -2.958934060e+00 1.601221776e+00 3.115676818e+00 2.18 -3.238108408e+00 9.735988960e-01 2.359084532e+00 2.20 -3.493702530e+00 3.877649546e-01 1.701344569e+00 2.22 -3.725977403e+00 -1.570081875e-01 1.119864339e+00 2.24 -3.935013796e+00 -6.619031018e-01 5.978579282e-01 2.26 -4.120800745e+00 -1.128425879e+00 1.232469516e-01 2.28 -4.283361504e+00 -1.558251791e+00 -3.187086842e-01 2.30 -4.422901071e+00 -1.953061187e+00 -7.299014635e-01 2.32 -4.539946896e+00 -2.314383518e+00 -1.112019835e+00 2.34 -4.635860341e+00 -2.643471293e+00 -1.468642287e+00 2.36 -4.716901701e+00 -2.941227822e+00 -1.801809997e+00 2.38 -4.785511986e+00 -3.208229267e+00 -2.111920599e+00 2.40 -4.842533419e+00 -3.447707402e+00 -2.399414977e+00 2.42 -4.888760455e+00 -3.661501066e+00 -2.664800593e+00 2.44 -4.924942311e+00 -3.849321714e+00 -2.908684995e+00 2.46 -4.951785362e+00 -4.011323582e+00 -3.132952575e+00 2.48 -4.969955414e+00 -4.148613216e+00 -3.338996133e+00 2.50 -4.980079868e+00 -4.269148784e+00 -3.527521685e+00 2.52 -4.982749760e+00 -4.376452881e+00 -3.699335616e+00 2.54 -4.978521710e+00 -4.471321283e+00 -3.855325942e+00 2.56 -4.967919756e+00 -4.554508625e+00 -3.996437687e+00 2.58 -4.951437108e+00 -4.626730407e+00 -4.123643908e+00 2.60 -4.929537800e+00 -4.688664910e+00 -4.237914199e+00 2.62 -4.902658262e+00 -4.740955011e+00 -4.340182724e+00 2.64 -4.871208813e+00 -4.784209917e+00 -4.431318064e+00 2.66 -4.835575069e+00 -4.819006819e+00 -4.512097244e+00 2.68 -4.796012763e+00 -4.845892458e+00 -4.583186287e+00 2.70 -4.748398925e+00 -4.865384625e+00 -4.645129431e+00 2.72 -4.690622346e+00 -4.877973587e+00 -4.698348614e+00 2.74 -4.622960149e+00 -4.884123440e+00 -4.743154016e+00 2.76 -4.545787419e+00 -4.884273405e+00 -4.779638328e+00 2.78 -4.459590622e+00 -4.878829132e+00 -4.807564867e+00 2.80 -4.364978434e+00 -4.866739418e+00 -4.827048938e+00 2.82 -4.262689119e+00 -4.847365301e+00 -4.838286696e+00 2.84 -4.153593698e+00 -4.821122151e+00 -4.841552053e+00 2.86 -4.038694281e+00 -4.787089112e+00 -4.837229764e+00 2.88 -3.917793004e+00 -4.744584732e+00 -4.827211403e+00 2.90 -3.785155015e+00 -4.694057668e+00 -4.812765161e+00 2.92 -3.641123897e+00 -4.636028284e+00 -4.794199829e+00 2.94 -3.487228350e+00 -4.571086275e+00 -4.771808038e+00 2.96 -3.325164725e+00 -4.499886843e+00 -4.745867029e+00 2.98 -3.156781155e+00 -4.423145303e+00 -4.716639383e+00 3.00 -2.984055187e+00 -4.341630023e+00 -4.684373719e+00 3.02 -2.809064822e+00 -4.256153714e+00 -4.649305361e+00 3.04 -2.633953065e+00 -4.167563103e+00 -4.611656970e+00 3.06 -2.460886420e+00 -4.076727149e+00 -4.571639158e+00 3.08 -2.292008157e+00 -3.984523994e+00 -4.529451060e+00 3.10 -2.129387739e+00 -3.891826956e+00 -4.485280890e+00 3.12 -1.974968371e+00 -3.799489905e+00 -4.439306469e+00 3.14 -1.830515285e+00 -3.708332446e+00 -4.391695724e+00 3.16 -1.697567798e+00 -3.619125350e+00 -4.342607174e+00 3.18 -1.576442946e+00 -3.532576688e+00 -4.292190384e+00 3.20 -1.461038553e+00 -3.449319142e+00 -4.240586403e+00 3.22 -1.351065967e+00 -3.368806040e+00 -4.186708917e+00 3.24 -1.247701732e+00 -3.287025226e+00 -4.125746640e+00 3.26 -1.152058110e+00 -3.203978505e+00 -4.057485536e+00 3.28 -1.065133023e+00 -3.120132399e+00 -3.982271601e+00 3.30 -9.852739440e-01 -3.032263967e+00 -3.896531336e+00 3.32 -9.115602652e-01 -2.937114890e+00 -3.797909474e+00 3.34 -8.447372110e-01 -2.834598091e+00 -3.686805295e+00 3.36 -7.854148391e-01 -2.725428365e+00 -3.563670152e+00 3.38 -7.340326179e-01 -2.609314044e+00 -3.429023445e+00 3.40 -6.908318075e-01 -2.485068453e+00 -3.283468185e+00 3.42 -6.530268806e-01 -2.353519603e+00 -3.127705913e+00 3.44 -6.137174417e-01 -2.215614799e+00 -2.962550721e+00 3.46 -5.729909959e-01 -2.072376816e+00 -2.788942108e+00 3.48 -5.312830071e-01 -1.924905349e+00 -2.607956358e+00 3.50 -4.890251209e-01 -1.774376602e+00 -2.420816030e+00 3.52 -4.466403371e-01 -1.622040635e+00 -2.228897019e+00 3.54 -4.045384437e-01 -1.469216025e+00 -2.033732466e+00 3.56 -3.631117539e-01 -1.317281407e+00 -1.837012616e+00 3.58 -3.227311861e-01 -1.167663461e+00 -1.640579449e+00 3.60 -2.837427211e-01 -1.021820951e+00 -1.446414746e+00 3.62 -2.464642665e-01 -8.812245354e-01 -1.256620071e+00 3.64 -2.111829552e-01 -7.473322452e-01 -1.073387166e+00 3.66 -1.781528967e-01 -6.215608030e-01 -8.989574476e-01 3.68 -1.475933966e-01 -5.052532899e-01 -7.355698537e-01 3.70 -1.196876535e-01 -3.996441110e-01 -5.853971788e-01 3.72 -9.458193614e-02 -3.058226698e-01 -4.504724050e-01 3.74 -7.238523665e-02 -2.246976074e-01 -3.326081696e-01 3.76 -5.316939261e-02 -1.569638236e-01 -2.333143046e-01 3.78 -3.696966087e-02 -1.030746769e-01 -1.537199567e-01 3.80 -2.378572312e-02 -6.322170644e-02 -9.450774916e-02 3.82 -1.358309612e-02 -3.601966630e-02 -5.392309692e-02 3.84 -6.294915253e-03 -1.674221231e-02 -2.508995898e-02 3.86 -1.824055018e-03 -4.860363393e-03 -7.288543989e-03 3.88 -4.554638916e-05 -1.214546372e-04 -1.821806853e-04 3.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 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