# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-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 1.890352417e+02 nan nan 0.92 1.789297930e+02 nan nan 0.94 1.692862780e+02 nan nan 0.96 1.600866369e+02 nan nan 0.98 1.513133446e+02 1.933104453e+02 nan 1.00 1.429494069e+02 1.837201923e+02 nan 1.02 1.349783552e+02 1.745361793e+02 1.931217098e+02 1.04 1.273842402e+02 1.657439703e+02 1.834222362e+02 1.06 1.201516260e+02 1.573294717e+02 1.741554992e+02 1.08 1.132655815e+02 1.492789380e+02 1.653034934e+02 1.10 1.067116735e+02 1.415789755e+02 1.568489307e+02 1.12 1.004759568e+02 1.342165453e+02 1.487752124e+02 1.14 9.454496625e+01 1.271789640e+02 1.410664011e+02 1.16 8.890570630e+01 1.204539047e+02 1.337071947e+02 1.18 8.354564153e+01 1.140293953e+02 1.266829016e+02 1.20 7.845268634e+01 1.078938170e+02 1.199794162e+02 1.22 7.361519445e+01 1.020359017e+02 1.135831964e+02 1.24 6.902194829e+01 9.644472884e+01 1.074812412e+02 1.26 6.466214815e+01 9.110972063e+01 1.016610701e+02 1.28 6.052540133e+01 8.602063813e+01 9.611070227e+01 1.30 5.660171110e+01 8.116757577e+01 9.081863775e+01 1.32 5.288146578e+01 7.654095587e+01 8.577383840e+01 1.34 4.935542764e+01 7.213152265e+01 8.096571019e+01 1.36 4.601472200e+01 6.793033602e+01 7.638408602e+01 1.38 4.285082630e+01 6.392876494e+01 7.201920920e+01 1.40 3.985555930e+01 6.011848074e+01 6.786171760e+01 1.42 3.702107032e+01 5.649145011e+01 6.390262842e+01 1.44 3.433982867e+01 5.303992805e+01 6.013332354e+01 1.46 3.180461322e+01 4.975645063e+01 5.654553539e+01 1.48 2.940850211e+01 4.663382775e+01 5.313133345e+01 1.50 2.714486261e+01 4.366513579e+01 4.988311118e+01 1.52 2.500734121e+01 4.084371030e+01 4.679357347e+01 1.54 2.298985386e+01 3.816313866e+01 4.385572459e+01 1.56 2.108657647e+01 3.561725274e+01 4.106285656e+01 1.58 1.929193557e+01 3.320012167e+01 3.840853799e+01 1.60 1.760059918e+01 3.090604459e+01 3.588660326e+01 1.62 1.600746794e+01 2.872954359e+01 3.349114224e+01 1.64 1.450766645e+01 2.666535658e+01 3.121649027e+01 1.66 1.309653482e+01 2.470843041e+01 2.905721856e+01 1.68 1.176962043e+01 2.285391404e+01 2.700812497e+01 1.70 1.052267001e+01 2.109715177e+01 2.506422511e+01 1.72 9.351621833e+00 1.943367671e+01 2.322074375e+01 1.74 8.252598191e+00 1.785920428e+01 2.147310661e+01 1.76 7.221898122e+00 1.636962594e+01 1.981693242e+01 1.78 6.255990311e+00 1.496100297e+01 1.824802522e+01 1.80 5.351506252e+00 1.362956045e+01 1.676236712e+01 1.82 4.505233605e+00 1.237168138e+01 1.535611110e+01 1.84 3.714109792e+00 1.118390094e+01 1.402557426e+01 1.86 2.975215791e+00 1.006290094e+01 1.276723126e+01 1.88 2.285770148e+00 9.005504301e+00 1.157770800e+01 1.90 1.643123195e+00 8.008669876e+00 1.045377553e+01 1.92 1.044751469e+00 7.069487253e+00 9.392344219e+00 1.94 4.882523312e-01 6.185171794e+00 8.390458130e+00 1.96 -2.866122309e-02 5.353059813e+00 7.445289609e+00 1.98 -5.081655598e-01 4.570603884e+00 6.554134073e+00 2.00 -9.523312248e-01 3.835368307e+00 5.714405002e+00 2.02 -1.363127572e+00 3.145024721e+00 4.923629129e+00 2.04 -1.742427226e+00 2.497347852e+00 4.179441795e+00 2.06 -2.092010369e+00 1.890211403e+00 3.479582500e+00 2.08 -2.413568861e+00 1.321584087e+00 2.821890618e+00 2.10 -2.708710206e+00 7.895257845e-01 2.204301273e+00 2.12 -2.978961350e+00 2.921838408e-01 1.624841380e+00 2.14 -3.225772342e+00 -1.722105077e-01 1.081625840e+00 2.16 -3.450519836e+00 -6.053455891e-01 5.728538718e-01 2.18 -3.654510458e+00 -1.008832617e+00 9.680550398e-02 2.20 -3.838984034e+00 -1.384208901e+00 -3.481618111e-01 2.22 -4.005116685e+00 -1.732940940e+00 -7.636164473e-01 2.24 -4.154023793e+00 -2.056427389e+00 -1.151055718e+00 2.26 -4.286762842e+00 -2.356001937e+00 -1.511908880e+00 2.28 -4.404336143e+00 -2.632936058e+00 -1.847540013e+00 2.30 -4.507693441e+00 -2.888441665e+00 -2.159250781e+00 2.32 -4.597734412e+00 -3.123673670e+00 -2.448283092e+00 2.34 -4.675311050e+00 -3.339732432e+00 -2.715821645e+00 2.36 -4.741229952e+00 -3.537666117e+00 -2.962996379e+00 2.38 -4.796254507e+00 -3.718472973e+00 -3.190884826e+00 2.40 -4.841106984e+00 -3.883103498e+00 -3.400514362e+00 2.42 -4.876470533e+00 -4.032462541e+00 -3.592864372e+00 2.44 -4.902991091e+00 -4.167411310e+00 -3.768868333e+00 2.46 -4.921277797e+00 -4.288769293e+00 -3.929415798e+00 2.48 -4.931817678e+00 -4.397316118e+00 -4.075354317e+00 2.50 -4.935096096e+00 -4.493793325e+00 -4.207491266e+00 2.52 -4.932070131e+00 -4.578906066e+00 -4.326595604e+00 2.54 -4.922931166e+00 -4.653324743e+00 -4.433399565e+00 2.56 -4.908137522e+00 -4.717686573e+00 -4.528600272e+00 2.58 -4.888121481e+00 -4.772595298e+00 -4.612861291e+00 2.60 -4.863290594e+00 -4.818613258e+00 -4.686814112e+00 2.62 -4.834028941e+00 -4.856311186e+00 -4.751059580e+00 2.64 -4.800250987e+00 -4.886209422e+00 -4.806169255e+00 2.66 -4.758583038e+00 -4.908789250e+00 -4.852686726e+00 2.68 -4.715044096e+00 -4.924518185e+00 -4.891128859e+00 2.70 -4.672270235e+00 -4.933839824e+00 -4.921987003e+00 2.72 -4.626633161e+00 -4.937174959e+00 -4.945728139e+00 2.74 -4.578400794e+00 -4.934922637e+00 -4.962795978e+00 2.76 -4.527824857e+00 -4.927461174e+00 -4.973612022e+00 2.78 -4.475141716e+00 -4.915149128e+00 -4.978576574e+00 2.80 -4.420573194e+00 -4.898326227e+00 -4.978069700e+00 2.82 -4.364327334e+00 -4.877314259e+00 -4.972452160e+00 2.84 -4.306643823e+00 -4.852417919e+00 -4.962061139e+00 2.86 -4.250228668e+00 -4.823925623e+00 -4.946953632e+00 2.88 -4.201241146e+00 -4.792110286e+00 -4.926914124e+00 2.90 -4.142280629e+00 -4.757230058e+00 -4.904029654e+00 2.92 -4.080003903e+00 -4.719529036e+00 -4.877817188e+00 2.94 -4.017051956e+00 -4.679237945e+00 -4.848292388e+00 2.96 -3.953555012e+00 -4.636574776e+00 -4.815703890e+00 2.98 -3.889634453e+00 -4.591745411e+00 -4.780287132e+00 3.00 -3.825403306e+00 -4.544944209e+00 -4.742264972e+00 3.02 -3.760966710e+00 -4.496098511e+00 -4.701848283e+00 3.04 -3.696422357e+00 -4.442574143e+00 -4.659236521e+00 3.06 -3.631860906e+00 -4.384413266e+00 -4.614618264e+00 3.08 -3.567366386e+00 -4.332683540e+00 -4.568171736e+00 3.10 -3.503016570e+00 -4.279875064e+00 -4.520065299e+00 3.12 -3.438883332e+00 -4.225983999e+00 -4.470457925e+00 3.14 -3.375032989e+00 -4.171140626e+00 -4.419499655e+00 3.16 -3.311526622e+00 -4.115467521e+00 -4.367332024e+00 3.18 -3.248420380e+00 -4.059079939e+00 -4.314088479e+00 3.20 -3.185765771e+00 -4.002086179e+00 -4.259894768e+00 3.22 -3.123609935e+00 -3.944587933e+00 -4.204869325e+00 3.24 -3.061995905e+00 -3.886680621e+00 -4.149123619e+00 3.26 -3.000962853e+00 -3.828453705e+00 -4.092762506e+00 3.28 -2.940546323e+00 -3.769990996e+00 -4.035884552e+00 3.30 -2.880778454e+00 -3.711370940e+00 -3.978582346e+00 3.32 -2.821688184e+00 -3.652666894e+00 -3.920942803e+00 3.34 -2.763301455e+00 -3.593947388e+00 -3.863047440e+00 3.36 -2.705641394e+00 -3.535276377e+00 -3.804972656e+00 3.38 -2.648728495e+00 -3.476713477e+00 -3.746789988e+00 3.40 -2.592580783e+00 -3.418314192e+00 -3.688566355e+00 3.42 -2.537213976e+00 -3.360130133e+00 -3.630364300e+00 3.44 -2.482641633e+00 -3.302209222e+00 -3.572242210e+00 3.46 -2.428875295e+00 -3.244595885e+00 -3.514254533e+00 3.48 -2.375924620e+00 -3.187331247e+00 -3.456240481e+00 3.50 -2.323797510e+00 -3.130453302e+00 -3.393415268e+00 3.52 -2.272500230e+00 -3.073997086e+00 -3.314998485e+00 3.54 -2.222037519e+00 -3.017994837e+00 -3.242881636e+00 3.56 -2.172412699e+00 -2.962476149e+00 -3.190233501e+00 3.58 -2.123627774e+00 -2.907468118e+00 -3.137808884e+00 3.60 -2.075683524e+00 -2.852995479e+00 -3.085644568e+00 3.62 -2.028579598e+00 -2.799080741e+00 -3.033774738e+00 3.64 -1.982314594e+00 -2.745744310e+00 -2.982231109e+00 3.66 -1.936886138e+00 -2.693004609e+00 -2.931043052e+00 3.68 -1.892290964e+00 -2.640878190e+00 -2.880237721e+00 3.70 -1.848524977e+00 -2.589379847e+00 -2.829840164e+00 3.72 -1.805583328e+00 -2.538522713e+00 -2.779873432e+00 3.74 -1.763460466e+00 -2.488318357e+00 -2.730358690e+00 3.76 -1.722150206e+00 -2.438776883e+00 -2.681315311e+00 3.78 -1.681645778e+00 -2.389907011e+00 -2.632760976e+00 3.80 -1.641939883e+00 -2.341716162e+00 -2.584711762e+00 3.82 -1.603024736e+00 -2.294210541e+00 -2.537182232e+00 3.84 -1.564892119e+00 -2.247395208e+00 -2.490185517e+00 3.86 -1.527533417e+00 -2.201274151e+00 -2.443733391e+00 3.88 -1.490939663e+00 -2.155850351e+00 -2.397836353e+00 3.90 -1.455101572e+00 -2.111125853e+00 -2.352503693e+00 3.92 -1.420009579e+00 -2.067101818e+00 -2.307743563e+00 3.94 -1.385653871e+00 -2.023778589e+00 -2.263563041e+00 3.96 -1.352024418e+00 -1.981155739e+00 -2.219968193e+00 3.98 -1.319111002e+00 -1.939232129e+00 -2.176964132e+00 4.00 -1.286903242e+00 -1.898005950e+00 -2.134555074e+00 4.02 -1.253667814e+00 -1.857474776e+00 -2.092744393e+00 4.04 -1.195571844e+00 -1.817635606e+00 -2.051534666e+00 4.06 -1.047230682e+00 -1.778484904e+00 -2.010927728e+00 4.08 -7.608018894e-01 -1.740018639e+00 -1.970924716e+00 4.10 -7.356216938e-01 -1.702232326e+00 -1.931526108e+00 4.12 -7.190635754e-01 -1.665121057e+00 -1.892731772e+00 4.14 -7.028427935e-01 -1.628679534e+00 -1.854540999e+00 4.16 -6.869540725e-01 -1.592902105e+00 -1.816952544e+00 4.18 -6.713921247e-01 -1.557782791e+00 -1.779964659e+00 4.20 -6.561516573e-01 -1.523315312e+00 -1.743575129e+00 4.22 -6.412273804e-01 -1.489493120e+00 -1.707781304e+00 4.24 -6.266140129e-01 -1.456309417e+00 -1.672580127e+00 4.26 -6.123062893e-01 -1.423326896e+00 -1.637968165e+00 4.28 -5.982989648e-01 -1.381950316e+00 -1.603941636e+00 4.30 -5.845868206e-01 -1.307751306e+00 -1.570496434e+00 4.32 -5.711646689e-01 -1.186281848e+00 -1.537628155e+00 4.34 -5.580273566e-01 -1.131450793e+00 -1.505332119e+00 4.36 -5.451697697e-01 -1.108246795e+00 -1.473603392e+00 4.38 -5.325868367e-01 -1.085451608e+00 -1.442436808e+00 4.40 -5.198641690e-01 -1.063061063e+00 -1.411826989e+00 4.42 -4.994732828e-01 -1.041070870e+00 -1.381768362e+00 4.44 -4.429345583e-01 -1.019476632e+00 -1.352255178e+00 4.46 -2.740708855e-01 -9.982738563e-01 -1.323281528e+00 4.48 -1.442292367e-01 -9.774579614e-01 -1.294841360e+00 4.50 -1.415877550e-01 -9.570242908e-01 -1.266928494e+00 4.52 -1.390206152e-01 -9.369681201e-01 -1.239536633e+00 4.54 -1.365247792e-01 -9.172846664e-01 -1.212659379e+00 4.56 -1.340972459e-01 -8.979690965e-01 -1.186290248e+00 4.58 -1.317350633e-01 -8.790165346e-01 -1.160422676e+00 4.60 -1.294353392e-01 -8.604220697e-01 -1.135050034e+00 4.62 -1.271952511e-01 -8.421807625e-01 -1.110165639e+00 4.64 -1.250120547e-01 -8.242876518e-01 -1.085762760e+00 4.66 -1.228830910e-01 -8.067377605e-01 -1.061834633e+00 4.68 -1.208057933e-01 -7.895261014e-01 -1.038374465e+00 4.70 -1.187776914e-01 -7.726476829e-01 -1.015375444e+00 4.72 -1.167964167e-01 -7.560975133e-01 -9.928307467e-01 4.74 -1.148597044e-01 -7.398706060e-01 -9.707335453e-01 4.76 -1.129653961e-01 -7.239619838e-01 -9.490770152e-01 4.78 -1.111114409e-01 -7.083666830e-01 -9.278543402e-01 4.80 -1.092958956e-01 -6.930797570e-01 -9.070587193e-01 4.82 -1.075169244e-01 -6.780962803e-01 -8.866833718e-01 4.84 -1.057727977e-01 -6.634113514e-01 -8.667215422e-01 4.86 -1.040618904e-01 -6.490200961e-01 -8.471665058e-01 4.88 -1.023826796e-01 -6.349176704e-01 -8.280115724e-01 4.90 -1.007337418e-01 -6.210992631e-01 -8.092500907e-01 4.92 -9.882806815e-02 -6.062791563e-01 -7.893514670e-01 4.94 -9.308210352e-02 -5.743062139e-01 -7.490740779e-01 4.96 -7.482055700e-02 -4.826434588e-01 -6.363273992e-01 4.98 -3.667697195e-02 -2.708487119e-01 -3.675444093e-01 5.00 -1.400095996e-24 -1.247631775e-22 -1.323381528e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00