# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = NiTi3 # 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 2.003372375e+02 nan nan 0.92 1.894527029e+02 nan nan 0.94 1.790733377e+02 nan nan 0.96 1.691794936e+02 nan nan 0.98 1.597520329e+02 2.037359821e+02 nan 1.00 1.507723375e+02 1.934397466e+02 nan 1.02 1.422223146e+02 1.835905023e+02 1.700544278e+02 1.04 1.340844006e+02 1.741718699e+02 1.621230045e+02 1.06 1.263415621e+02 1.651678756e+02 1.545168950e+02 1.08 1.189772958e+02 1.565629582e+02 1.472206539e+02 1.10 1.119756258e+02 1.483419727e+02 1.402201703e+02 1.12 1.053210999e+02 1.404901936e+02 1.335025189e+02 1.14 9.899878449e+01 1.329933155e+02 1.270558175e+02 1.16 9.299425776e+01 1.258374529e+02 1.208690928e+02 1.18 8.729360261e+01 1.190091383e+02 1.149321586e+02 1.20 8.188339809e+01 1.124953196e+02 1.092355076e+02 1.22 7.675071021e+01 1.062833560e+02 1.037702168e+02 1.24 7.188308224e+01 1.003610133e+02 9.852786546e+01 1.26 6.726852424e+01 9.471645866e+01 9.350046615e+01 1.28 6.289550231e+01 8.933825422e+01 8.868040670e+01 1.30 5.875292736e+01 8.421535038e+01 8.406040201e+01 1.32 5.483014370e+01 7.933707866e+01 7.963345454e+01 1.34 5.111691729e+01 7.469314396e+01 7.539282213e+01 1.36 4.760342399e+01 7.027361664e+01 7.133199219e+01 1.38 4.428023756e+01 6.606892422e+01 6.744466087e+01 1.40 4.113831776e+01 6.206984289e+01 6.372471667e+01 1.42 3.816899839e+01 5.826748882e+01 6.016622748e+01 1.44 3.536397537e+01 5.465330937e+01 5.676343028e+01 1.46 3.271529492e+01 5.121907423e+01 5.351072326e+01 1.48 3.021534189e+01 4.795686642e+01 5.040265950e+01 1.50 2.785682817e+01 4.485907340e+01 4.743394207e+01 1.52 2.563278134e+01 4.191837807e+01 4.459942010e+01 1.54 2.353653340e+01 3.912774994e+01 4.189408564e+01 1.56 2.156170986e+01 3.648043624e+01 3.931307103e+01 1.58 1.970221889e+01 3.396995322e+01 3.685164666e+01 1.60 1.795224085e+01 3.159007744e+01 3.450521898e+01 1.62 1.630621793e+01 2.933483732e+01 3.226932864e+01 1.64 1.475884415e+01 2.719850469e+01 3.013964872e+01 1.66 1.330505556e+01 2.517558658e+01 2.811198297e+01 1.68 1.194002074e+01 2.326081710e+01 2.618226406e+01 1.70 1.065913149e+01 2.144914955e+01 2.434655167e+01 1.72 9.457993925e+00 1.973574861e+01 2.260103066e+01 1.74 8.332419686e+00 1.811598281e+01 2.094200906e+01 1.76 7.278417542e+00 1.658541710e+01 1.936591598e+01 1.78 6.292185189e+00 1.513980566e+01 1.786929949e+01 1.80 5.370101348e+00 1.377508486e+01 1.644882437e+01 1.82 4.508718111e+00 1.248736642e+01 1.510126977e+01 1.84 3.704753557e+00 1.127293077e+01 1.382352688e+01 1.86 2.955084622e+00 1.012822061e+01 1.261259643e+01 1.88 2.256740214e+00 9.049834592e+00 1.146558623e+01 1.90 1.606894589e+00 8.034521313e+00 1.037970862e+01 1.92 1.002860957e+00 7.079173372e+00 9.352277873e+00 1.94 4.420853355e-01 6.180821687e+00 8.380707617e+00 1.96 -7.785937640e-02 5.336629971e+00 7.462508202e+00 1.98 -5.592790847e-01 4.543889395e+00 6.595284066e+00 2.00 -1.004363980e+00 3.800013417e+00 5.776731106e+00 2.02 -1.415193792e+00 3.102532807e+00 5.004634056e+00 2.04 -1.793742841e+00 2.449090822e+00 4.276863861e+00 2.06 -2.141884887e+00 1.837438561e+00 3.591375082e+00 2.08 -2.461397782e+00 1.265430487e+00 2.946203330e+00 2.10 -2.753967931e+00 7.310200936e-01 2.339462706e+00 2.12 -3.021194569e+00 2.322557454e-01 1.769343296e+00 2.14 -3.264593862e+00 -2.327233334e-01 1.234108691e+00 2.16 -3.485602835e+00 -6.656909308e-01 7.320935461e-01 2.18 -3.685583130e+00 -1.068337560e+00 2.617011928e-01 2.20 -3.865824609e+00 -1.442274041e+00 -1.785987145e-01 2.22 -4.027548800e+00 -1.789034950e+00 -5.902725024e-01 2.24 -4.171912187e+00 -2.110081916e+00 -9.747247212e-01 2.26 -4.300009372e+00 -2.406806814e+00 -1.333300354e+00 2.28 -4.412876081e+00 -2.680534817e+00 -1.667286963e+00 2.30 -4.511492045e+00 -2.932527332e+00 -1.977916778e+00 2.32 -4.596783755e+00 -3.163984822e+00 -2.266368747e+00 2.34 -4.669627086e+00 -3.376049508e+00 -2.533770515e+00 2.36 -4.730849811e+00 -3.569807970e+00 -2.781200358e+00 2.38 -4.781233995e+00 -3.746293638e+00 -3.009689064e+00 2.40 -4.821518281e+00 -3.906489179e+00 -3.220221747e+00 2.42 -4.852400072e+00 -4.051328793e+00 -3.413739625e+00 2.44 -4.874537614e+00 -4.181700407e+00 -3.591141726e+00 2.46 -4.888551978e+00 -4.298447778e+00 -3.753286555e+00 2.48 -4.895028953e+00 -4.402372514e+00 -3.900993699e+00 2.50 -4.894520851e+00 -4.494236007e+00 -4.035045383e+00 2.52 -4.887548222e+00 -4.574761276e+00 -4.156187977e+00 2.54 -4.874601497e+00 -4.644634748e+00 -4.265133450e+00 2.56 -4.856142540e+00 -4.704507948e+00 -4.362560773e+00 2.58 -4.832606142e+00 -4.755005863e+00 -4.449117280e+00 2.60 -4.804401427e+00 -4.796773078e+00 -4.525419975e+00 2.62 -4.771913202e+00 -4.830275400e+00 -4.592056795e+00 2.64 -4.735503238e+00 -4.856017679e+00 -4.649587829e+00 2.66 -4.695511490e+00 -4.874548274e+00 -4.698546493e+00 2.68 -4.652257251e+00 -4.886341033e+00 -4.739440658e+00 2.70 -4.606040261e+00 -4.891844889e+00 -4.772753743e+00 2.72 -4.557141850e+00 -4.891485044e+00 -4.798945761e+00 2.74 -4.507292244e+00 -4.885664102e+00 -4.818454328e+00 2.76 -4.468619847e+00 -4.874763158e+00 -4.831695636e+00 2.78 -4.426165866e+00 -4.859142827e+00 -4.839065384e+00 2.80 -4.368595286e+00 -4.839144238e+00 -4.840939675e+00 2.82 -4.309513525e+00 -4.815089974e+00 -4.837675882e+00 2.84 -4.249109897e+00 -4.787284974e+00 -4.829629109e+00 2.86 -4.187561200e+00 -4.756017398e+00 -4.818009258e+00 2.88 -4.125032409e+00 -4.721559440e+00 -4.805259623e+00 2.90 -4.061677333e+00 -4.684168118e+00 -4.785466748e+00 2.92 -3.997639244e+00 -4.644086021e+00 -4.761183386e+00 2.94 -3.933051467e+00 -4.601542020e+00 -4.733558453e+00 2.96 -3.868037941e+00 -4.556751949e+00 -4.702839604e+00 2.98 -3.802713757e+00 -4.509919256e+00 -4.669261526e+00 3.00 -3.737185659e+00 -4.461235618e+00 -4.633046536e+00 3.02 -3.671552526e+00 -4.410881534e+00 -4.594405146e+00 3.04 -3.605905826e+00 -4.359026887e+00 -4.553536612e+00 3.06 -3.540330046e+00 -4.305831478e+00 -4.510629460e+00 3.08 -3.474903098e+00 -4.251445539e+00 -4.465861981e+00 3.10 -3.409696711e+00 -4.196010219e+00 -4.419402717e+00 3.12 -3.344776789e+00 -4.139658046e+00 -4.371410916e+00 3.14 -3.280203762e+00 -4.082513371e+00 -4.322036976e+00 3.16 -3.216032914e+00 -4.024692787e+00 -4.271422861e+00 3.18 -3.152314690e+00 -3.966305532e+00 -4.219702508e+00 3.20 -3.089094994e+00 -3.907453866e+00 -4.167002208e+00 3.22 -3.026415463e+00 -3.848233440e+00 -4.113440978e+00 3.24 -2.964313728e+00 -3.788733636e+00 -4.059130911e+00 3.26 -2.902823668e+00 -3.729037899e+00 -4.004177512e+00 3.28 -2.841975641e+00 -3.669224050e+00 -3.948680021e+00 3.30 -2.781796704e+00 -3.609364583e+00 -3.892731721e+00 3.32 -2.722310827e+00 -3.549526949e+00 -3.836420229e+00 3.34 -2.663539089e+00 -3.489773823e+00 -3.779827780e+00 3.36 -2.605499862e+00 -3.430163367e+00 -3.723031493e+00 3.38 -2.548208993e+00 -3.370749465e+00 -3.666103625e+00 3.40 -2.491679969e+00 -3.311581960e+00 -3.609111820e+00 3.42 -2.435924069e+00 -3.252706875e+00 -3.552119337e+00 3.44 -2.380950523e+00 -3.194166617e+00 -3.495185278e+00 3.46 -2.326766642e+00 -3.136000184e+00 -3.438364794e+00 3.48 -2.273377956e+00 -3.078243346e+00 -3.381843648e+00 3.50 -2.220788339e+00 -3.020928829e+00 -3.328951489e+00 3.52 -2.169000121e+00 -2.964086486e+00 -3.287393121e+00 3.54 -2.118014208e+00 -2.907743458e+00 -3.242827541e+00 3.56 -2.067830179e+00 -2.851924325e+00 -3.186685480e+00 3.58 -2.018446388e+00 -2.796651258e+00 -3.130926115e+00 3.60 -1.969860056e+00 -2.741944154e+00 -3.075581991e+00 3.62 -1.922067362e+00 -2.687820766e+00 -3.020683084e+00 3.64 -1.875063521e+00 -2.634296832e+00 -2.966256943e+00 3.66 -1.828842865e+00 -2.581386193e+00 -2.912328822e+00 3.68 -1.783398919e+00 -2.529100901e+00 -2.858921804e+00 3.70 -1.738724464e+00 -2.477451333e+00 -2.806056922e+00 3.72 -1.694811611e+00 -2.426446285e+00 -2.753753269e+00 3.74 -1.651651856e+00 -2.376093074e+00 -2.702028112e+00 3.76 -1.609236144e+00 -2.326397625e+00 -2.650896988e+00 3.78 -1.567554922e+00 -2.277364561e+00 -2.600373810e+00 3.80 -1.526598195e+00 -2.228997281e+00 -2.550470953e+00 3.82 -1.486355570e+00 -2.181298044e+00 -2.501199344e+00 3.84 -1.446816311e+00 -2.134268034e+00 -2.452568552e+00 3.86 -1.407969382e+00 -2.087907441e+00 -2.404586860e+00 3.88 -1.369803486e+00 -2.042215516e+00 -2.357261346e+00 3.90 -1.332307115e+00 -1.997190644e+00 -2.310597956e+00 3.92 -1.295468583e+00 -1.952830401e+00 -2.264601568e+00 3.94 -1.259276067e+00 -1.909131606e+00 -2.219276064e+00 3.96 -1.223717647e+00 -1.866090384e+00 -2.174624385e+00 3.98 -1.188781337e+00 -1.823702211e+00 -2.130648596e+00 4.00 -1.154455124e+00 -1.781961969e+00 -2.087349938e+00 4.02 -1.121563856e+00 -1.740863986e+00 -2.044728882e+00 4.04 -1.101281775e+00 -1.700402088e+00 -2.002785182e+00 4.06 -1.066217763e+00 -1.660569638e+00 -1.961517918e+00 4.08 -5.559842084e-01 -1.621359581e+00 -1.920925545e+00 4.10 -5.147118671e-01 -1.582764478e+00 -1.881005935e+00 4.12 -4.946571550e-01 -1.544776551e+00 -1.841756418e+00 4.14 -4.751167403e-01 -1.507387716e+00 -1.803173818e+00 4.16 -4.560818415e-01 -1.470589618e+00 -1.765254495e+00 4.18 -4.375436775e-01 -1.434373672e+00 -1.727994374e+00 4.20 -4.194934757e-01 -1.398731089e+00 -1.691388982e+00 4.22 -4.019224798e-01 -1.363652919e+00 -1.655433475e+00 4.24 -3.848219574e-01 -1.329130073e+00 -1.620122673e+00 4.26 -3.681832075e-01 -1.295010034e+00 -1.585451081e+00 4.28 -3.519975671e-01 -1.258121065e+00 -1.551412923e+00 4.30 -3.362564181e-01 -1.203857045e+00 -1.518002158e+00 4.32 -3.209511941e-01 -1.095887092e+00 -1.485212513e+00 4.34 -3.060733864e-01 -1.031176660e+00 -1.453037497e+00 4.36 -2.916145504e-01 -1.000347196e+00 -1.421470427e+00 4.38 -2.775663115e-01 -9.699669579e-01 -1.390504447e+00 4.40 -2.644055019e-01 -9.400419870e-01 -1.360132544e+00 4.42 -2.612048728e-01 -9.105791225e-01 -1.330347570e+00 4.44 -2.967406680e-01 -8.815859844e-01 -1.301142256e+00 4.46 -3.341737320e-01 -8.530709432e-01 -1.272509226e+00 4.48 -2.409631128e-01 -8.250430741e-01 -1.244441017e+00 4.50 -2.356456054e-01 -7.975120949e-01 -1.216930088e+00 4.52 -2.304458048e-01 -7.704882885e-01 -1.189968836e+00 4.54 -2.253618276e-01 -7.439824075e-01 -1.163549606e+00 4.56 -2.203917951e-01 -7.180055631e-01 -1.137664707e+00 4.58 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