# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = NTi3 # 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 4.304474574e+02 nan nan 0.92 3.865632896e+02 nan nan 0.94 3.473590104e+02 nan nan 0.96 3.120874416e+02 nan nan 0.98 2.803540113e+02 4.059452836e+02 nan 1.00 2.518740298e+02 3.679900351e+02 nan 1.02 2.263600638e+02 3.332845562e+02 4.331825908e+02 1.04 2.035316424e+02 3.016735747e+02 3.913471860e+02 1.06 1.831215163e+02 2.729710058e+02 3.532963785e+02 1.08 1.648794565e+02 2.469740325e+02 3.187955023e+02 1.10 1.485742913e+02 2.234733598e+02 2.875937857e+02 1.12 1.339946875e+02 2.022605327e+02 2.594350943e+02 1.14 1.209490673e+02 1.831330261e+02 2.340656694e+02 1.16 1.092649443e+02 1.658976491e+02 2.112395526e+02 1.18 9.878789000e+01 1.503726839e+02 1.907222417e+02 1.20 8.938028177e+01 1.363890898e+02 1.722930105e+02 1.22 8.091994426e+01 1.237910179e+02 1.557462197e+02 1.24 7.329876003e+01 1.124358352e+02 1.408918875e+02 1.26 6.642130250e+01 1.021938015e+02 1.275557175e+02 1.28 6.020352691e+01 9.294751077e+01 1.155787402e+02 1.30 5.457154023e+01 8.459118612e+01 1.048166926e+02 1.32 4.946046333e+01 7.702988459e+01 9.513922223e+01 1.34 4.481338947e+01 7.017866250e+01 8.642898666e+01 1.36 4.058044147e+01 6.396173437e+01 7.858070300e+01 1.38 3.671792307e+01 5.831164644e+01 7.150017943e+01 1.40 3.318756128e+01 5.316848418e+01 6.510336154e+01 1.42 2.995583282e+01 4.847912293e+01 5.931541027e+01 1.44 2.699336798e+01 4.419652709e+01 5.406982316e+01 1.46 2.427442535e+01 4.027910185e+01 4.930761017e+01 1.48 2.177642989e+01 3.669005954e+01 4.497652594e+01 1.50 1.947956776e+01 3.339680580e+01 4.103036093e+01 1.52 1.736639149e+01 3.037045646e+01 3.742829301e+01 1.54 1.542132100e+01 2.758541957e+01 3.413429552e+01 1.56 1.363031865e+01 2.501901952e+01 3.111660114e+01 1.58 1.198071084e+01 2.265116039e+01 2.834721845e+01 1.60 1.046103493e+01 2.046402476e+01 2.580149654e+01 1.62 9.060905224e+00 1.844180593e+01 2.345773543e+01 1.64 7.770895447e+00 1.657047017e+01 2.129683798e+01 1.66 6.582435668e+00 1.483754579e+01 1.930199942e+01 1.68 5.487722044e+00 1.323193666e+01 1.745843116e+01 1.70 4.479637557e+00 1.174372977e+01 1.575307400e+01 1.72 3.551682416e+00 1.036396679e+01 1.417425612e+01 1.74 2.697912858e+00 9.084506744e+00 1.271148675e+01 1.76 1.912887207e+00 7.897936753e+00 1.135532130e+01 1.78 1.191618230e+00 6.797493939e+00 1.009724285e+01 1.80 5.295310135e-01 5.776996680e+00 8.929557459e+00 1.82 -7.757449578e-02 4.830784028e+00 7.845301667e+00 1.84 -6.335567960e-01 3.953662460e+00 6.838161027e+00 1.86 -1.141963387e+00 3.140859027e+00 5.902398408e+00 1.88 -1.606071902e+00 2.387980054e+00 5.032790828e+00 1.90 -2.028933010e+00 1.690974818e+00 4.224574012e+00 1.92 -2.413390914e+00 1.046103482e+00 3.473393614e+00 1.94 -2.762098857e+00 4.499087613e-01 2.775262337e+00 1.96 -3.077533197e+00 -1.008091105e-01 2.126522304e+00 1.98 -3.362006208e+00 -6.090159547e-01 1.523811920e+00 2.00 -3.617677751e+00 -1.077470775e+00 9.640367403e-01 2.02 -3.846565913e+00 -1.508746775e+00 4.443438387e-01 2.04 -4.050556745e+00 -1.905245906e+00 -3.790082907e-02 2.06 -4.231413182e+00 -2.269211698e+00 -4.851323805e-01 2.08 -4.390783232e+00 -2.602740786e+00 -8.996046574e-01 2.10 -4.530207512e+00 -2.907793327e+00 -1.283405893e+00 2.12 -4.651126194e+00 -3.186202398e+00 -1.638472603e+00 2.14 -4.754885429e+00 -3.439682536e+00 -1.966601974e+00 2.16 -4.842743288e+00 -3.669837534e+00 -2.269462941e+00 2.18 -4.915875279e+00 -3.878167551e+00 -2.548606091e+00 2.20 -4.975379473e+00 -4.066075658e+00 -2.805472598e+00 2.22 -5.022281284e+00 -4.234873865e+00 -3.041402283e+00 2.24 -5.057537924e+00 -4.385788699e+00 -3.257640903e+00 2.26 -5.082042571e+00 -4.519966389e+00 -3.455346816e+00 2.28 -5.096628558e+00 -4.638478456e+00 -3.635598190e+00 2.30 -5.102075267e+00 -4.742332185e+00 -3.799407513e+00 2.32 -5.099113059e+00 -4.832478853e+00 -3.947732716e+00 2.34 -5.088426215e+00 -4.909816923e+00 -4.081480741e+00 2.36 -5.070655593e+00 -4.975194779e+00 -4.201510413e+00 2.38 -5.046401137e+00 -5.029413320e+00 -4.308635120e+00 2.40 -5.016224250e+00 -5.073228429e+00 -4.403625316e+00 2.42 -4.980650028e+00 -5.107353321e+00 -4.487210860e+00 2.44 -4.940169379e+00 -5.132460779e+00 -4.560083213e+00 2.46 -4.895241015e+00 -5.149185264e+00 -4.622897489e+00 2.48 -4.846293337e+00 -5.158124942e+00 -4.676274383e+00 2.50 -4.793726214e+00 -5.159843590e+00 -4.720801983e+00 2.52 -4.737912662e+00 -5.154872414e+00 -4.757037470e+00 2.54 -4.679200428e+00 -5.143711782e+00 -4.785508719e+00 2.56 -4.617913487e+00 -5.126832852e+00 -4.806715810e+00 2.58 -4.554353453e+00 -5.104679137e+00 -4.821132444e+00 2.60 -4.488800914e+00 -5.077667976e+00 -4.829207291e+00 2.62 -4.421516684e+00 -5.046191939e+00 -4.831365251e+00 2.64 -4.352742996e+00 -5.010620153e+00 -4.828008653e+00 2.66 -4.282704617e+00 -4.971299568e+00 -4.819518389e+00 2.68 -4.211609905e+00 -4.928556149e+00 -4.806254980e+00 2.70 -4.139651807e+00 -4.882696014e+00 -4.788559598e+00 2.72 -4.067008796e+00 -4.834006512e+00 -4.766755021e+00 2.74 -3.993845760e+00 -4.782757241e+00 -4.741146549e+00 2.76 -3.920314839e+00 -4.729201018e+00 -4.712022871e+00 2.78 -3.846556208e+00 -4.673574799e+00 -4.679656881e+00 2.80 -3.772698825e+00 -4.616100543e+00 -4.644306464e+00 2.82 -3.698861130e+00 -4.556986048e+00 -4.606215233e+00 2.84 -3.625151705e+00 -4.496425721e+00 -4.565613240e+00 2.86 -3.551669898e+00 -4.434601328e+00 -4.522717639e+00 2.88 -3.478506408e+00 -4.371682694e+00 -4.477733331e+00 2.90 -3.405743838e+00 -4.307828368e+00 -4.430853565e+00 2.92 -3.333457216e+00 -4.243186253e+00 -4.382260521e+00 2.94 -3.261714483e+00 -4.177894207e+00 -4.332125858e+00 2.96 -3.190576958e+00 -4.112080608e+00 -4.280611234e+00 2.98 -3.120099773e+00 -4.045864886e+00 -4.227868813e+00 3.00 -3.050332276e+00 -3.979358038e+00 -4.174041734e+00 3.02 -2.981318425e+00 -3.912663105e+00 -4.119264565e+00 3.04 -2.913097141e+00 -3.845875627e+00 -4.063663738e+00 3.06 -2.845702657e+00 -3.779084078e+00 -4.007357956e+00 3.08 -2.779164832e+00 -3.712370270e+00 -3.950458587e+00 3.10 -2.713509458e+00 -3.645809742e+00 -3.893070036e+00 3.12 -2.648758536e+00 -3.579472127e+00 -3.835290103e+00 3.14 -2.584930551e+00 -3.513421495e+00 -3.777210321e+00 3.16 -2.522040714e+00 -3.447716685e+00 -3.718916280e+00 3.18 -2.460101201e+00 -3.382411610e+00 -3.660487931e+00 3.20 -2.399121372e+00 -3.317555556e+00 -3.601999886e+00 3.22 -2.339107979e+00 -3.253193454e+00 -3.543521694e+00 3.24 -2.280065358e+00 -3.189366146e+00 -3.485118107e+00 3.26 -2.221995614e+00 -3.126110632e+00 -3.426849334e+00 3.28 -2.164898788e+00 -3.063460306e+00 -3.368771285e+00 3.30 -2.108773019e+00 -3.001445174e+00 -3.310935797e+00 3.32 -2.053614696e+00 -2.940092068e+00 -3.253390860e+00 3.34 -1.999418592e+00 -2.879424841e+00 -3.196180816e+00 3.36 -1.946178001e+00 -2.819464557e+00 -3.139346569e+00 3.38 -1.893884861e+00 -2.760229665e+00 -3.082925765e+00 3.40 -1.842529863e+00 -2.701736167e+00 -3.026952977e+00 3.42 -1.792102566e+00 -2.643997777e+00 -2.971459873e+00 3.44 -1.742591491e+00 -2.587026067e+00 -2.916475384e+00 3.46 -1.693984219e+00 -2.530830610e+00 -2.862025852e+00 3.48 -1.646267478e+00 -2.475419114e+00 -2.808136723e+00 3.50 -1.599427221e+00 -2.420797540e+00 -2.754868117e+00 3.52 -1.553448709e+00 -2.366970230e+00 -2.702334271e+00 3.54 -1.508316574e+00 -2.313940010e+00 -2.650385352e+00 3.56 -1.464014893e+00 -2.261708300e+00 -2.598925170e+00 3.58 -1.420527244e+00 -2.210275209e+00 -2.548111325e+00 3.60 -1.377836766e+00 -2.159639631e+00 -2.497955814e+00 3.62 -1.335926213e+00 -2.109799333e+00 -2.448469040e+00 3.64 -1.294778002e+00 -2.060751034e+00 -2.399659915e+00 3.66 -1.254374262e+00 -2.012490489e+00 -2.351535949e+00 3.68 -1.214696875e+00 -1.965012556e+00 -2.304103337e+00 3.70 -1.175727516e+00 -1.918311266e+00 -2.257367044e+00 3.72 -1.137447693e+00 -1.872379895e+00 -2.211330887e+00 3.74 -1.099838779e+00 -1.827211013e+00 -2.165997603e+00 3.76 -1.062882048e+00 -1.782796552e+00 -2.121368928e+00 3.78 -1.026558701e+00 -1.739127854e+00 -2.077445658e+00 3.80 -9.908498984e-01 -1.696195723e+00 -2.034227715e+00 3.82 -9.557367839e-01 -1.653990474e+00 -1.991714210e+00 3.84 -9.212005112e-01 -1.612501977e+00 -1.949903495e+00 3.86 -8.872222668e-01 -1.571719695e+00 -1.908793221e+00 3.88 -8.537832919e-01 -1.531632732e+00 -1.868380387e+00 3.90 -8.208649041e-01 -1.492229860e+00 -1.828661389e+00 3.92 -7.884485167e-01 -1.453499562e+00 -1.789632066e+00 3.94 -7.565156583e-01 -1.415430061e+00 -1.751287742e+00 3.96 -7.250479909e-01 -1.378009348e+00 -1.713623268e+00 3.98 -6.940273279e-01 -1.341225217e+00 -1.676633059e+00 4.00 -6.634356513e-01 -1.305065286e+00 -1.640311130e+00 4.02 -6.356391321e-01 -1.269517027e+00 -1.604651133e+00 4.04 -6.443631847e-01 -1.234567785e+00 -1.569646387e+00 4.06 -7.609052584e-01 -1.200204807e+00 -1.535289905e+00 4.08 -9.348277752e-01 -1.166415254e+00 -1.501574430e+00 4.10 -9.198244223e-01 -1.133186231e+00 -1.468492456e+00 4.12 -9.033575863e-01 -1.100504797e+00 -1.436036255e+00 4.14 -8.871274290e-01 -1.068357990e+00 -1.404197901e+00 4.16 -8.711287214e-01 -1.036732837e+00 -1.372969291e+00 4.18 -8.553563957e-01 -1.005616375e+00 -1.342342170e+00 4.20 -8.398055366e-01 -9.749956638e-01 -1.312308144e+00 4.22 -8.244713728e-01 -9.448578019e-01 -1.282858703e+00 4.24 -8.093492680e-01 -9.151899387e-01 -1.253985239e+00 4.26 -7.944347136e-01 -8.867528834e-01 -1.225679058e+00 4.28 -7.797233205e-01 -8.742661537e-01 -1.197931398e+00 4.30 -7.652108124e-01 -8.928538100e-01 -1.170733445e+00 4.32 -7.508930186e-01 -7.918896675e-01 -1.144076339e+00 4.34 -7.367658679e-01 -6.919059037e-01 -1.117951195e+00 4.36 -7.228253828e-01 -6.614590196e-01 -1.092349108e+00 4.38 -7.090676740e-01 -6.315721788e-01 -1.067261168e+00 4.40 -6.974594293e-01 -6.022488575e-01 -1.042678467e+00 4.42 -7.230772411e-01 -5.734925239e-01 -1.018592108e+00 4.44 -8.636285725e-01 -5.453065924e-01 -9.949932181e-01 4.46 -1.036784092e+00 -5.176943760e-01 -9.718729493e-01 4.48 -9.744101885e-01 -4.906590377e-01 -9.492224919e-01 4.50 -9.608454139e-01 -4.642035410e-01 -9.270330782e-01 4.52 -9.474295093e-01 -4.383305992e-01 -9.052959898e-01 4.54 -9.341632174e-01 -4.130426261e-01 -8.840025629e-01 4.56 -9.210471685e-01 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