# 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 = 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 2024-11-27 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 5.003990744e+02 nan nan 0.92 4.690769448e+02 nan nan 0.94 4.396090897e+02 nan nan 0.96 4.118887933e+02 nan nan 0.98 3.858153827e+02 5.171166320e+02 nan 1.00 3.612938881e+02 4.865517950e+02 nan 1.02 3.382347232e+02 4.577089611e+02 4.597994556e+02 1.04 3.165533822e+02 4.304931530e+02 4.338565928e+02 1.06 2.961701546e+02 4.048145736e+02 4.093324327e+02 1.08 2.770098562e+02 3.805883259e+02 3.861481478e+02 1.10 2.590015747e+02 3.577341474e+02 3.642293262e+02 1.12 2.420784298e+02 3.361761586e+02 3.435057683e+02 1.14 2.261773469e+02 3.158426265e+02 3.239112814e+02 1.16 2.112388427e+02 2.966657387e+02 3.053834736e+02 1.18 1.972068241e+02 2.785813915e+02 2.878635506e+02 1.20 1.840283970e+02 2.615289882e+02 2.712961154e+02 1.22 1.716536865e+02 2.454512492e+02 2.556289739e+02 1.24 1.600356673e+02 2.302940315e+02 2.408129465e+02 1.26 1.491300028e+02 2.160061586e+02 2.268016883e+02 1.28 1.388948937e+02 2.025392592e+02 2.135515159e+02 1.30 1.292909355e+02 1.898476148e+02 2.010212450e+02 1.32 1.202809828e+02 1.778880153e+02 1.891720356e+02 1.34 1.118300220e+02 1.666196228e+02 1.779672465e+02 1.36 1.039050512e+02 1.560038422e+02 1.673722990e+02 1.38 9.647496622e+01 1.460041996e+02 1.573545495e+02 1.40 8.951045333e+01 1.365862261e+02 1.478831695e+02 1.42 8.298388804e+01 1.277173491e+02 1.389290349e+02 1.44 7.686923938e+01 1.193667889e+02 1.304646220e+02 1.46 7.114197960e+01 1.115054608e+02 1.224639104e+02 1.48 6.577899891e+01 1.041058826e+02 1.149022939e+02 1.50 6.075852501e+01 9.714208725e+01 1.077564957e+02 1.52 5.606004711e+01 9.058954037e+01 1.010044909e+02 1.54 5.166424421e+01 8.442506163e+01 9.462543353e+01 1.56 4.755291741e+01 7.862675099e+01 8.859958868e+01 1.58 4.370892602e+01 7.317391875e+01 8.290826927e+01 1.60 4.011612722e+01 6.804701926e+01 7.753377680e+01 1.62 3.675931918e+01 6.322758845e+01 7.245934606e+01 1.64 3.362418730e+01 5.869818460e+01 6.766909350e+01 1.66 3.069725352e+01 5.444233239e+01 6.314796864e+01 1.68 2.796582848e+01 5.044446996e+01 5.888170867e+01 1.70 2.541796638e+01 4.668989890e+01 5.485679587e+01 1.72 2.304242233e+01 4.316473684e+01 5.106041739e+01 1.74 2.082861221e+01 3.985587282e+01 4.748042776e+01 1.76 1.876657468e+01 3.675092488e+01 4.410531327e+01 1.78 1.684693542e+01 3.383820007e+01 4.092415867e+01 1.80 1.506087337e+01 3.110665665e+01 3.792661566e+01 1.82 1.340008885e+01 2.854586826e+01 3.510287317e+01 1.84 1.185677355e+01 2.614599014e+01 3.244362930e+01 1.86 1.042358212e+01 2.389772716e+01 2.994006491e+01 1.88 9.093605499e+00 2.179230355e+01 2.758381850e+01 1.90 7.860345645e+00 1.982143431e+01 2.536696257e+01 1.92 6.717691769e+00 1.797729823e+01 2.328198122e+01 1.94 5.659897892e+00 1.625251230e+01 2.132174893e+01 1.96 4.681561688e+00 1.464010757e+01 1.947951047e+01 1.98 3.777604533e+00 1.313350634e+01 1.774886194e+01 2.00 2.943252683e+00 1.172650049e+01 1.612373265e+01 2.02 2.174019537e+00 1.041323119e+01 1.459836813e+01 2.04 1.465688905e+00 9.188169520e+00 1.316731385e+01 2.06 8.142992370e-01 8.046098272e+00 1.182539992e+01 2.08 2.161287507e-01 6.982094718e+00 1.056772650e+01 2.10 -3.323185872e-01 5.991514295e+00 9.389649981e+00 2.12 -8.343262752e-01 5.069975225e+00 8.286769863e+00 2.14 -1.292977737e+00 4.213343956e+00 7.254916335e+00 2.16 -1.711168061e+00 3.417721391e+00 6.290138437e+00 2.18 -2.091615071e+00 2.679429904e+00 5.388692884e+00 2.20 -2.436869754e+00 1.995001038e+00 4.547033413e+00 2.22 -2.749326093e+00 1.361163886e+00 3.761800680e+00 2.24 -3.031230329e+00 7.748341313e-01 3.029812696e+00 2.26 -3.284689692e+00 2.331036569e-01 2.348055711e+00 2.28 -3.511680625e+00 -2.667692544e-01 1.713675578e+00 2.30 -3.714056535e+00 -7.273691768e-01 1.123969566e+00 2.32 -3.893555095e+00 -1.151132311e+00 5.763785562e-01 2.34 -4.051805122e+00 -1.540354745e+00 6.847966492e-02 2.36 -4.190333056e+00 -1.897200275e+00 -4.020207741e-01 2.38 -4.310569065e+00 -2.223707803e+00 -8.372938836e-01 2.40 -4.413852798e+00 -2.521798300e+00 -1.239394549e+00 2.42 -4.501438793e+00 -2.793281414e+00 -1.610267434e+00 2.44 -4.574501582e+00 -3.039861701e+00 -1.951752682e+00 2.46 -4.634140494e+00 -3.263144504e+00 -2.265591311e+00 2.48 -4.681384172e+00 -3.464641525e+00 -2.553430370e+00 2.50 -4.717194840e+00 -3.645776078e+00 -2.816827800e+00 2.52 -4.742472303e+00 -3.807888052e+00 -3.057257064e+00 2.54 -4.758057732e+00 -3.952238604e+00 -3.276111548e+00 2.56 -4.764737207e+00 -4.080014592e+00 -3.474708720e+00 2.58 -4.763245070e+00 -4.192332752e+00 -3.654294090e+00 2.60 -4.754267069e+00 -4.290243668e+00 -3.816044970e+00 2.62 -4.738443326e+00 -4.374735490e+00 -3.961074031e+00 2.64 -4.716371119e+00 -4.446737476e+00 -4.090432691e+00 2.66 -4.688607514e+00 -4.507123316e+00 -4.205114324e+00 2.68 -4.655671828e+00 -4.556714282e+00 -4.306057298e+00 2.70 -4.618047958e+00 -4.596282204e+00 -4.394147877e+00 2.72 -4.576186563e+00 -4.626552274e+00 -4.470222955e+00 2.74 -4.530507123e+00 -4.648205698e+00 -4.535072655e+00 2.76 -4.481399870e+00 -4.661882202e+00 -4.589442806e+00 2.78 -4.429227613e+00 -4.668182394e+00 -4.634037277e+00 2.80 -4.374327443e+00 -4.667670001e+00 -4.669520200e+00 2.82 -4.317012346e+00 -4.660873976e+00 -4.696518078e+00 2.84 -4.257579047e+00 -4.648290485e+00 -4.715621781e+00 2.86 -4.196649582e+00 -4.630384793e+00 -4.727388443e+00 2.88 -4.135289213e+00 -4.607593039e+00 -4.732343259e+00 2.90 -4.071285219e+00 -4.580323904e+00 -4.730981190e+00 2.92 -4.005775415e+00 -4.548960203e+00 -4.723768579e+00 2.94 -3.939303508e+00 -4.513860372e+00 -4.711144683e+00 2.96 -3.872051305e+00 -4.475359879e+00 -4.693523130e+00 2.98 -3.804186357e+00 -4.433772558e+00 -4.671293293e+00 3.00 -3.735862874e+00 -4.389391860e+00 -4.644821598e+00 3.02 -3.667222597e+00 -4.342492050e+00 -4.614452765e+00 3.04 -3.598395607e+00 -4.293329384e+00 -4.580510979e+00 3.06 -3.529501086e+00 -4.242143050e+00 -4.543301005e+00 3.08 -3.460648036e+00 -4.189155878e+00 -4.503109240e+00 3.10 -3.391935953e+00 -4.134576119e+00 -4.460204718e+00 3.12 -3.323455452e+00 -4.078597637e+00 -4.414840053e+00 3.14 -3.255288869e+00 -4.021400932e+00 -4.367252341e+00 3.16 -3.187510808e+00 -3.963153934e+00 -4.317664008e+00 3.18 -3.120188670e+00 -3.904012750e+00 -4.266283615e+00 3.20 -3.053383135e+00 -3.844122362e+00 -4.213306629e+00 3.22 -2.987148631e+00 -3.783617297e+00 -4.158916138e+00 3.24 -2.921533754e+00 -3.722622246e+00 -4.103283544e+00 3.26 -2.856581680e+00 -3.661252654e+00 -4.046569208e+00 3.28 -2.792330539e+00 -3.599615280e+00 -3.988923067e+00 3.30 -2.728813774e+00 -3.537808716e+00 -3.930485216e+00 3.32 -2.666060468e+00 -3.475923884e+00 -3.871386461e+00 3.34 -2.604095662e+00 -3.414044502e+00 -3.811748843e+00 3.36 -2.542940642e+00 -3.352247520e+00 -3.751686128e+00 3.38 -2.482613218e+00 -3.290603538e+00 -3.691304280e+00 3.40 -2.423127976e+00 -3.229177192e+00 -3.630701903e+00 3.42 -2.364496520e+00 -3.168027523e+00 -3.569970661e+00 3.44 -2.306727701e+00 -3.107208326e+00 -3.509195678e+00 3.46 -2.249827821e+00 -3.046768470e+00 -3.448455908e+00 3.48 -2.193800838e+00 -2.986752211e+00 -3.387961585e+00 3.50 -2.138648546e+00 -2.927199480e+00 -3.331087360e+00 3.52 -2.084370754e+00 -2.868146153e+00 -3.285285613e+00 3.54 -2.030965445e+00 -2.809624312e+00 -3.236085612e+00 3.56 -1.978428932e+00 -2.751662483e+00 -3.175708824e+00 3.58 -1.926756000e+00 -2.694285866e+00 -3.115753941e+00 3.60 -1.875940043e+00 -2.637516551e+00 -3.056265020e+00 3.62 -1.825973190e+00 -2.581373717e+00 -2.997282342e+00 3.64 -1.776846427e+00 -2.525873825e+00 -2.938842632e+00 3.66 -1.728549707e+00 -2.471030795e+00 -2.880979284e+00 3.68 -1.681072061e+00 -2.416856180e+00 -2.823722555e+00 3.70 -1.634401698e+00 -2.363359320e+00 -2.767099766e+00 3.72 -1.588526100e+00 -2.310547497e+00 -2.711135478e+00 3.74 -1.543432116e+00 -2.258426076e+00 -2.655851665e+00 3.76 -1.499106052e+00 -2.206998638e+00 -2.601267877e+00 3.78 -1.455533749e+00 -2.156267111e+00 -2.547401395e+00 3.80 -1.412700672e+00 -2.106231887e+00 -2.494267373e+00 3.82 -1.370591984e+00 -2.056891937e+00 -2.441878978e+00 3.84 -1.329192626e+00 -2.008244923e+00 -2.390247514e+00 3.86 -1.288487390e+00 -1.960287300e+00 -2.339382552e+00 3.88 -1.248460995e+00 -1.913014414e+00 -2.289292037e+00 3.90 -1.209098156e+00 -1.866420599e+00 -2.239982403e+00 3.92 -1.170383663e+00 -1.820499270e+00 -2.191458671e+00 3.94 -1.132302448e+00 -1.775243008e+00 -2.143724549e+00 3.96 -1.094839660e+00 -1.730643650e+00 -2.096782523e+00 3.98 -1.057980739e+00 -1.686692369e+00 -2.050633940e+00 4.00 -1.021711487e+00 -1.643379762e+00 -2.005279094e+00 4.02 -9.870548921e-01 -1.600695926e+00 -1.960717297e+00 4.04 -9.686746720e-01 -1.558630540e+00 -1.916946958e+00 4.06 -9.613605505e-01 -1.517172948e+00 -1.873965643e+00 4.08 -6.433256246e-01 -1.476312239e+00 -1.831770145e+00 4.10 -6.022555756e-01 -1.436037324e+00 -1.790356542e+00 4.12 -5.823519681e-01 -1.396337025e+00 -1.749720253e+00 4.14 -5.629861889e-01 -1.357200156e+00 -1.709856095e+00 4.16 -5.441461914e-01 -1.318615609e+00 -1.670758327e+00 4.18 -5.258200889e-01 -1.280572443e+00 -1.632420704e+00 4.20 -5.079961612e-01 -1.243059972e+00 -1.594836515e+00 4.22 -4.906628602e-01 -1.206067863e+00 -1.557998630e+00 4.24 -4.738088145e-01 -1.169586225e+00 -1.521899536e+00 4.26 -4.574228341e-01 -1.133560166e+00 -1.486531376e+00 4.28 -4.414939135e-01 -1.096781357e+00 -1.451885981e+00 4.30 -4.260112356e-01 -1.051087806e+00 -1.417954906e+00 4.32 -4.109641740e-01 -9.720398651e-01 -1.384729455e+00 4.34 -3.963422954e-01 -9.182246566e-01 -1.352200715e+00 4.36 -3.821353618e-01 -8.843466346e-01 -1.320359581e+00 4.38 -3.683333315e-01 -8.510812986e-01 -1.289196779e+00 4.40 -3.553897395e-01 -8.184549545e-01 -1.258702891e+00 4.42 -3.515716195e-01 -7.864946597e-01 -1.228868377e+00 4.44 -3.704495261e-01 -7.552278567e-01 -1.199683595e+00 4.46 -3.371481455e-01 -7.246819660e-01 -1.171138821e+00 4.48 -2.409631128e-01 -6.948839493e-01 -1.143224267e+00 4.50 -2.356456054e-01 -6.658598482e-01 -1.115930093e+00 4.52 -2.304458048e-01 -6.376343137e-01 -1.089246431e+00 4.54 -2.253618276e-01 -6.102301356e-01 -1.063163391e+00 4.56 -2.203917951e-01 -5.836677857e-01 -1.037671082e+00 4.58 -2.155338352e-01 -5.579649895e-01 -1.012759618e+00 4.60 -2.107860837e-01 -5.331363376e-01 -9.884191320e-01 4.62 -2.061466857e-01 -5.091929499e-01 -9.646397897e-01 4.64 -2.016137970e-01 -4.861422034e-01 -9.414117950e-01 4.66 -1.971855851e-01 -4.639875323e-01 -9.187254018e-01 4.68 -1.928602304e-01 -4.427283062e-01 -8.965709219e-01 4.70 -1.886359269e-01 -4.223597912e-01 -8.749387329e-01 4.72 -1.845108839e-01 -4.028731936e-01 -8.538192856e-01 4.74 -1.804833260e-01 -3.842557843e-01 -8.332031106e-01 4.76 -1.765514943e-01 -3.664911007e-01 -8.130808243e-01 4.78 -1.727136471e-01 -3.495592153e-01 -7.934431349e-01 4.80 -1.689680604e-01 -3.334370663e-01 -7.742808473e-01 4.82 -1.653130289e-01 -3.180988349e-01 -7.555848678e-01 4.84 -1.617468658e-01 -3.035163600e-01 -7.373462086e-01 4.86 -1.582679040e-01 -2.896595776e-01 -7.195559913e-01 4.88 -1.548744961e-01 -2.764969702e-01 -7.022054511e-01 4.90 -1.515650148e-01 -2.639960171e-01 -6.852859390e-01 4.92 -1.479832104e-01 -2.519218042e-01 -6.682026590e-01 4.94 -1.396694722e-01 -2.378088020e-01 -6.432044959e-01 4.96 -1.153086078e-01 -2.125913746e-01 -5.810236269e-01 4.98 -6.162530494e-02 -1.421637027e-01 -3.853669699e-01 5.00 -1.237724187e-22 -5.134208791e-22 -5.476760447e-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 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 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