# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TiZr3 # 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 2024-03-01 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 1.675724094e+02 nan nan 1.06 1.595505169e+02 nan nan 1.08 1.518611326e+02 nan nan 1.10 1.444915889e+02 nan nan 1.12 1.374296709e+02 1.740189294e+02 nan 1.14 1.306636014e+02 1.663937490e+02 nan 1.16 1.241820260e+02 1.590572414e+02 1.581389333e+02 1.18 1.179739990e+02 1.519994312e+02 1.514710792e+02 1.20 1.120289690e+02 1.452106617e+02 1.450457836e+02 1.22 1.063367661e+02 1.386815859e+02 1.388549242e+02 1.24 1.008875886e+02 1.324031568e+02 1.328906360e+02 1.26 9.567199043e+01 1.263666195e+02 1.271453034e+02 1.28 9.068086913e+01 1.205635018e+02 1.216115529e+02 1.30 8.590545387e+01 1.149856060e+02 1.162822452e+02 1.32 8.133729419e+01 1.096250011e+02 1.111504686e+02 1.34 7.696824890e+01 1.044740143e+02 1.062095314e+02 1.36 7.279047545e+01 9.952522367e+01 1.014529560e+02 1.38 6.879641956e+01 9.477145036e+01 9.687447158e+01 1.40 6.497880524e+01 9.020575141e+01 9.246800813e+01 1.42 6.133062512e+01 8.582141251e+01 8.822769027e+01 1.44 5.784513111e+01 8.161194108e+01 8.414783126e+01 1.46 5.451582535e+01 7.757105951e+01 8.022292717e+01 1.48 5.133645145e+01 7.369269860e+01 7.644765129e+01 1.50 4.830098604e+01 6.997099113e+01 7.281684866e+01 1.52 4.540363059e+01 6.640026565e+01 6.932553081e+01 1.54 4.263880350e+01 6.297504046e+01 6.596887058e+01 1.56 4.000113244e+01 5.969001769e+01 6.274219719e+01 1.58 3.748544700e+01 5.654007760e+01 5.964099138e+01 1.60 3.508677147e+01 5.352027305e+01 5.666088073e+01 1.62 3.280031800e+01 5.062582407e+01 5.379763511e+01 1.64 3.062147991e+01 4.785211265e+01 5.104716229e+01 1.66 2.854582520e+01 4.519467760e+01 4.840550364e+01 1.68 2.656909036e+01 4.264920966e+01 4.586882998e+01 1.70 2.468717432e+01 4.021154667e+01 4.343343757e+01 1.72 2.289613263e+01 3.787766890e+01 4.109574420e+01 1.74 2.119217186e+01 3.564369451e+01 3.885228539e+01 1.76 1.957164413e+01 3.350587518e+01 3.669971072e+01 1.78 1.803104188e+01 3.146059182e+01 3.463478030e+01 1.80 1.656699281e+01 2.950435046e+01 3.265436125e+01 1.82 1.517625497e+01 2.763377817e+01 3.075542440e+01 1.84 1.385571202e+01 2.584561921e+01 2.893504101e+01 1.86 1.260236871e+01 2.413673121e+01 2.719037964e+01 1.88 1.141334639e+01 2.250408154e+01 2.551870306e+01 1.90 1.028587885e+01 2.094474369e+01 2.391736531e+01 1.92 9.217308122e+00 1.945589385e+01 2.238380881e+01 1.94 8.205080563e+00 1.803480755e+01 2.091556159e+01 1.96 7.246743009e+00 1.667885642e+01 1.951023454e+01 1.98 6.339939072e+00 1.538550501e+01 1.816551883e+01 2.00 5.482405580e+00 1.415230776e+01 1.687918336e+01 2.02 4.671969123e+00 1.297690601e+01 1.564907226e+01 2.04 3.906542733e+00 1.185702517e+01 1.447310254e+01 2.06 3.184122678e+00 1.079047189e+01 1.334926175e+01 2.08 2.502785359e+00 9.775131389e+00 1.227560573e+01 2.10 1.860684329e+00 8.808964824e+00 1.125025643e+01 2.12 1.256047412e+00 7.890006773e+00 1.027139981e+01 2.14 6.871739162e-01 7.016362765e+00 9.337283768e+00 2.16 1.524319601e-01 6.186206908e+00 8.446216170e+00 2.18 -3.497441207e-01 5.397779580e+00 7.596562922e+00 2.20 -8.208562626e-01 4.649385203e+00 6.786746101e+00 2.22 -1.262345085e+00 3.939390072e+00 6.015242143e+00 2.24 -1.675592211e+00 3.266220270e+00 5.280580093e+00 2.26 -2.061922497e+00 2.628359631e+00 4.581339900e+00 2.28 -2.422606201e+00 2.024347784e+00 3.916150776e+00 2.30 -2.758861058e+00 1.452778245e+00 3.283689592e+00 2.32 -3.071854283e+00 9.122965825e-01 2.682679334e+00 2.34 -3.362704507e+00 4.015986281e-01 2.111887602e+00 2.36 -3.632483642e+00 -8.057124216e-02 1.570125155e+00 2.38 -3.882218675e+00 -5.354217827e-01 1.056244504e+00 2.40 -4.112893398e+00 -9.641164907e-01 5.691385485e-01 2.42 -4.325450081e+00 -1.367775174e+00 1.077392484e-01 2.44 -4.520791074e+00 -1.747475460e+00 -3.289836523e-01 2.46 -4.699780362e+00 -2.104254265e+00 -7.420238699e-01 2.48 -4.863245052e+00 -2.439109209e+00 -1.132339783e+00 2.50 -5.011976818e+00 -2.752999985e+00 -1.500855599e+00 2.52 -5.146733279e+00 -3.046849690e+00 -1.848462482e+00 2.54 -5.268239339e+00 -3.321546101e+00 -2.176019647e+00 2.56 -5.377188469e+00 -3.577942921e+00 -2.484355420e+00 2.58 -5.474243950e+00 -3.816860979e+00 -2.774268264e+00 2.60 -5.560040059e+00 -4.039089386e+00 -3.046527772e+00 2.62 -5.635183221e+00 -4.245386664e+00 -3.301875633e+00 2.64 -5.700253116e+00 -4.436481824e+00 -3.541026560e+00 2.66 -5.755803741e+00 -4.613075420e+00 -3.764669195e+00 2.68 -5.802364435e+00 -4.775840562e+00 -3.973466985e+00 2.70 -5.840440869e+00 -4.925423896e+00 -4.168059028e+00 2.72 -5.870515991e+00 -5.062446551e+00 -4.349060890e+00 2.74 -5.893050945e+00 -5.187505058e+00 -4.517065405e+00 2.76 -5.908485948e+00 -5.301172234e+00 -4.672643438e+00 2.78 -5.917241138e+00 -5.403998034e+00 -4.816344632e+00 2.80 -5.919717389e+00 -5.496510385e+00 -4.948698130e+00 2.82 -5.916297094e+00 -5.579215979e+00 -5.070213268e+00 2.84 -5.907344922e+00 -5.652601047e+00 -5.181380255e+00 2.86 -5.893208542e+00 -5.717132106e+00 -5.282670825e+00 2.88 -5.874219321e+00 -5.773256677e+00 -5.374538868e+00 2.90 -5.850692997e+00 -5.821403982e+00 -5.457421044e+00 2.92 -5.822930325e+00 -5.861985618e+00 -5.531737377e+00 2.94 -5.791217696e+00 -5.895396202e+00 -5.597891825e+00 2.96 -5.755827738e+00 -5.922014004e+00 -5.656272839e+00 2.98 -5.717019888e+00 -5.942201545e+00 -5.707253896e+00 3.00 -5.675040944e+00 -5.956306189e+00 -5.751194023e+00 3.02 -5.630125599e+00 -5.964660702e+00 -5.788438295e+00 3.04 -5.582496948e+00 -5.967583800e+00 -5.819318326e+00 3.06 -5.532366981e+00 -5.965380673e+00 -5.844152738e+00 3.08 -5.479937053e+00 -5.958343496e+00 -5.863247615e+00 3.10 -5.425398338e+00 -5.946751914e+00 -5.876896945e+00 3.12 -5.368932265e+00 -5.930873520e+00 -5.885383046e+00 3.14 -5.310710934e+00 -5.910964310e+00 -5.888976977e+00 3.16 -5.250897523e+00 -5.887269122e+00 -5.887938938e+00 3.18 -5.189646666e+00 -5.860022063e+00 -5.882518653e+00 3.20 -5.127104832e+00 -5.829446918e+00 -5.872955745e+00 3.22 -5.063410675e+00 -5.795757547e+00 -5.859480097e+00 3.24 -4.998695381e+00 -5.759158264e+00 -5.842312198e+00 3.26 -4.933082993e+00 -5.719844209e+00 -5.821663480e+00 3.28 -4.866690887e+00 -5.678001701e+00 -5.797736647e+00 3.30 -4.799659806e+00 -5.633808578e+00 -5.770725987e+00 3.32 -4.732210261e+00 -5.587434534e+00 -5.740817677e+00 3.34 -4.664174828e+00 -5.539041430e+00 -5.708190078e+00 3.36 -4.595706230e+00 -5.488783606e+00 -5.673014017e+00 3.38 -4.526951468e+00 -5.436808176e+00 -5.635453065e+00 3.40 -4.457992757e+00 -5.383255312e+00 -5.595663802e+00 3.42 -4.388912546e+00 -5.328258521e+00 -5.553796073e+00 3.44 -4.319940764e+00 -5.271944908e+00 -5.509993234e+00 3.46 -4.251351358e+00 -5.214435435e+00 -5.464392395e+00 3.48 -4.182315216e+00 -5.155845163e+00 -5.417124651e+00 3.50 -4.113367230e+00 -5.096283493e+00 -5.368315303e+00 3.52 -4.044612624e+00 -5.035854394e+00 -5.318084078e+00 3.54 -3.976103490e+00 -4.974656619e+00 -5.266545332e+00 3.56 -3.907888380e+00 -4.912783925e+00 -5.213808259e+00 3.58 -3.840012478e+00 -4.850325271e+00 -5.159977079e+00 3.60 -3.772517756e+00 -4.787365017e+00 -5.105151230e+00 3.62 -3.705443138e+00 -4.723983122e+00 -5.049425547e+00 3.64 -3.638824642e+00 -4.660256852e+00 -4.992890438e+00 3.66 -3.572695524e+00 -4.596264792e+00 -4.935632055e+00 3.68 -3.507086416e+00 -4.532063971e+00 -4.877732455e+00 3.70 -3.442025456e+00 -4.467712172e+00 -4.819269756e+00 3.72 -3.377538412e+00 -4.403278510e+00 -4.760318294e+00 3.74 -3.313648805e+00 -4.338820089e+00 -4.700948766e+00 3.76 -3.250378018e+00 -4.274390748e+00 -4.641228372e+00 3.78 -3.187745412e+00 -4.210041200e+00 -4.581220953e+00 3.80 -3.125768427e+00 -4.145819168e+00 -4.520987122e+00 3.82 -3.064462683e+00 -4.081769515e+00 -4.460584390e+00 3.84 -3.003842078e+00 -4.017934364e+00 -4.400067292e+00 3.86 -2.943918879e+00 -3.954353227e+00 -4.339487500e+00 3.88 -2.884703808e+00 -3.891063111e+00 -4.278893943e+00 3.90 -2.826206129e+00 -3.828098634e+00 -4.218332911e+00 3.92 -2.768433728e+00 -3.765492130e+00 -4.157848167e+00 3.94 -2.711393187e+00 -3.703273755e+00 -4.097481043e+00 3.96 -2.655089861e+00 -3.641471578e+00 -4.037270544e+00 3.98 -2.599527946e+00 -3.580111685e+00 -3.977253438e+00 4.00 -2.544710549e+00 -3.519218264e+00 -3.917464352e+00 4.02 -2.490639747e+00 -3.458813694e+00 -3.857935856e+00 4.04 -2.437316654e+00 -3.398918631e+00 -3.798698551e+00 4.06 -2.384741474e+00 -3.339552087e+00 -3.739781149e+00 4.08 -2.332913562e+00 -3.280731509e+00 -3.681210551e+00 4.10 -2.281831476e+00 -3.222472854e+00 -3.623011925e+00 4.12 -2.231493024e+00 -3.164790659e+00 -3.565208777e+00 4.14 -2.181895320e+00 -3.107698114e+00 -3.507823024e+00 4.16 -2.133034823e+00 -3.051207123e+00 -3.450875059e+00 4.18 -2.084907387e+00 -2.995328373e+00 -3.394387366e+00 4.20 -2.037508302e+00 -2.940071392e+00 -3.338859258e+00 4.22 -1.990832333e+00 -2.885444609e+00 -3.286495156e+00 4.24 -1.944873760e+00 -2.831455409e+00 -3.236731887e+00 4.26 -1.899626416e+00 -2.778110192e+00 -3.181990911e+00 4.28 -1.855083721e+00 -2.725414418e+00 -3.127603888e+00 4.30 -1.811238716e+00 -2.673372663e+00 -3.073761889e+00 4.32 -1.768084095e+00 -2.621988665e+00 -3.020475692e+00 4.34 -1.725612239e+00 -2.571265369e+00 -2.967755070e+00 4.36 -1.683815241e+00 -2.521204974e+00 -2.915608838e+00 4.38 -1.642684937e+00 -2.471808972e+00 -2.864044895e+00 4.40 -1.602212933e+00 -2.423078191e+00 -2.813070273e+00 4.42 -1.562390632e+00 -2.375012835e+00 -2.762691174e+00 4.44 -1.523209256e+00 -2.327612519e+00 -2.712913013e+00 4.46 -1.484659872e+00 -2.280876306e+00 -2.663740455e+00 4.48 -1.446733414e+00 -2.234802740e+00 -2.615177454e+00 4.50 -1.409420707e+00 -2.189389883e+00 -2.567227287e+00 4.52 -1.372712483e+00 -2.144635340e+00 -2.519892589e+00 4.54 -1.336599409e+00 -2.100536296e+00 -2.473175386e+00 4.56 -1.301072098e+00 -2.057089538e+00 -2.427077128e+00 4.58 -1.266121135e+00 -2.014291486e+00 -2.381598719e+00 4.60 -1.231737088e+00 -1.972138219e+00 -2.336740544e+00 4.62 -1.197910531e+00 -1.930625497e+00 -2.292502502e+00 4.64 -1.164632059e+00 -1.889748787e+00 -2.248884027e+00 4.66 -1.131892300e+00 -1.849503282e+00 -2.205884122e+00 4.68 -1.099681936e+00 -1.809883924e+00 -2.163501376e+00 4.70 -1.067991711e+00 -1.770885424e+00 -2.121733993e+00 4.72 -1.036812453e+00 -1.732502275e+00 -2.080579815e+00 4.74 -1.006135080e+00 -1.694728776e+00 -2.040036342e+00 4.76 -9.759506140e-01 -1.657559041e+00 -2.000100754e+00 4.78 -9.462501965e-01 -1.620987020e+00 -1.960769935e+00 4.80 -9.170250964e-01 -1.585006503e+00 -1.922040486e+00 4.82 -8.882660023e-01 -1.549611144e+00 -1.883908752e+00 4.84 -8.561112354e-01 -1.514794459e+00 -1.846370832e+00 4.86 -7.740212625e-01 -1.480549845e+00 -1.809422605e+00 4.88 -4.027055815e-01 -1.446870586e+00 -1.773059739e+00 4.90 -1.741257621e-01 -1.413749859e+00 -1.737277712e+00 4.92 -1.618701808e-01 -1.381180741e+00 -1.702071827e+00 4.94 -1.500056255e-01 -1.349156217e+00 -1.667437225e+00 4.96 -1.385215635e-01 -1.317669184e+00 -1.633368900e+00 4.98 -1.274078646e-01 -1.286712453e+00 -1.599861714e+00 5.00 -1.166547931e-01 -1.256278757e+00 -1.566910409e+00 5.02 -1.062529968e-01 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