# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-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 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 5.201658322e+02 nan nan 0.92 4.822475499e+02 nan nan 0.94 4.480727032e+02 nan nan 0.96 4.177284911e+02 nan nan 0.98 3.907252661e+02 nan nan 1.00 3.660436649e+02 nan nan 1.02 3.431677748e+02 4.594676616e+02 5.103300776e+02 1.04 3.218490528e+02 4.300263274e+02 4.771767131e+02 1.06 3.016259540e+02 4.028514835e+02 4.465895733e+02 1.08 2.818314535e+02 3.776058372e+02 4.183224661e+02 1.10 2.621361888e+02 3.540985414e+02 3.919473166e+02 1.12 2.428401715e+02 3.323247591e+02 3.671386959e+02 1.14 2.243759545e+02 3.120731746e+02 3.435802663e+02 1.16 2.069676658e+02 2.929696386e+02 3.211623396e+02 1.18 1.908474334e+02 2.747031980e+02 2.999120746e+02 1.20 1.762461808e+02 2.571220095e+02 2.798496167e+02 1.22 1.631240612e+02 2.402263861e+02 2.610249624e+02 1.24 1.512172368e+02 2.242645097e+02 2.434920587e+02 1.26 1.402326129e+02 2.094982969e+02 2.273018059e+02 1.28 1.299368427e+02 1.959730883e+02 2.124871194e+02 1.30 1.202567990e+02 1.835051196e+02 1.990296819e+02 1.32 1.112278319e+02 1.718711078e+02 1.868401406e+02 1.34 1.028612050e+02 1.609622420e+02 1.757927805e+02 1.36 9.515437397e+01 1.507226575e+02 1.657627329e+02 1.38 8.814500617e+01 1.410440303e+02 1.566251697e+02 1.40 8.187928360e+01 1.318485745e+02 1.482464638e+02 1.42 7.626572817e+01 1.231305978e+02 1.405142827e+02 1.44 7.119376873e+01 1.148897213e+02 1.332858203e+02 1.46 6.664160712e+01 1.071171156e+02 1.263764984e+02 1.48 6.267445406e+01 9.981925328e+01 1.197085014e+02 1.50 5.933552903e+01 9.301285938e+01 1.132915098e+02 1.52 5.657031633e+01 8.669310150e+01 1.071568275e+02 1.54 5.423711976e+01 8.080280262e+01 1.013284313e+02 1.56 5.221462008e+01 7.530653470e+01 9.581299658e+01 1.58 5.041775992e+01 7.022615865e+01 9.059807930e+01 1.60 4.875193999e+01 6.559943686e+01 8.564794360e+01 1.62 4.709443806e+01 6.143846265e+01 8.093371335e+01 1.64 4.532144378e+01 5.772154691e+01 7.641236641e+01 1.66 4.337203026e+01 5.442502480e+01 7.203428639e+01 1.68 4.122919832e+01 5.152333123e+01 6.778530665e+01 1.70 3.891175265e+01 4.897692573e+01 6.368944647e+01 1.72 3.646196010e+01 4.673076192e+01 5.978140221e+01 1.74 3.393211189e+01 4.470859936e+01 5.608195502e+01 1.76 3.137993214e+01 4.283272158e+01 5.258212072e+01 1.78 2.885245823e+01 4.104794078e+01 4.925503504e+01 1.80 2.636884213e+01 3.933161345e+01 4.608154887e+01 1.82 2.392269062e+01 3.767356350e+01 4.305890947e+01 1.84 2.149330559e+01 3.605517327e+01 4.019101642e+01 1.86 1.907430536e+01 3.444936837e+01 3.746787461e+01 1.88 1.668335017e+01 3.284285805e+01 3.486686352e+01 1.90 1.434991325e+01 3.124408173e+01 3.237214509e+01 1.92 1.210681086e+01 2.967180885e+01 2.998392778e+01 1.94 9.984910308e+00 2.813471200e+01 2.770871795e+01 1.96 8.003824914e+00 2.661893129e+01 2.554473687e+01 1.98 6.237817105e+00 2.509424969e+01 2.348472044e+01 2.00 4.682032601e+00 2.352485586e+01 2.152687570e+01 2.02 3.308386927e+00 2.188904167e+01 1.967345863e+01 2.04 2.093944536e+00 2.018664320e+01 1.793127061e+01 2.06 1.024839217e+00 1.843434081e+01 1.630689498e+01 2.08 9.279294631e-02 1.665416071e+01 1.480221809e+01 2.10 -7.087508484e-01 1.486947709e+01 1.340645145e+01 2.12 -1.386540322e+00 1.296468639e+01 1.209782465e+01 2.14 -1.949500740e+00 1.088112578e+01 1.085262941e+01 2.16 -2.408488776e+00 8.793984892e+00 9.654441038e+00 2.18 -2.774387017e+00 6.851998433e+00 8.498930330e+00 2.20 -3.063099697e+00 5.137640843e+00 7.388862142e+00 2.22 -3.295227009e+00 3.646070411e+00 6.339094119e+00 2.24 -3.486453404e+00 2.357848296e+00 5.414785599e+00 2.26 -3.646962899e+00 1.251404963e+00 4.501154374e+00 2.28 -3.786084350e+00 3.068631876e-01 3.593012916e+00 2.30 -3.915886046e+00 -4.913983250e-01 2.702356746e+00 2.32 -4.042884864e+00 -1.157023161e+00 1.843566591e+00 2.34 -4.165121098e+00 -1.704274382e+00 1.032573864e+00 2.36 -4.277924456e+00 -2.147800938e+00 2.865781723e-01 2.38 -4.377897520e+00 -2.502916167e+00 -3.787019220e-01 2.40 -4.462720919e+00 -2.787807637e+00 -9.521135290e-01 2.42 -4.530799246e+00 -3.019849083e+00 -1.428853610e+00 2.44 -4.581332474e+00 -3.212701545e+00 -1.811034605e+00 2.46 -4.614279770e+00 -3.376266011e+00 -2.109031651e+00 2.48 -4.630027197e+00 -3.518773125e+00 -2.344395888e+00 2.50 -4.629198397e+00 -3.645133067e+00 -2.541319051e+00 2.52 -4.612705797e+00 -3.757504425e+00 -2.715266997e+00 2.54 -4.582242816e+00 -3.857678420e+00 -2.873692095e+00 2.56 -4.539676305e+00 -3.947575119e+00 -3.022539116e+00 2.58 -4.486588903e+00 -4.028668298e+00 -3.167151687e+00 2.60 -4.424459709e+00 -4.101161374e+00 -3.312363792e+00 2.62 -4.354759251e+00 -4.165183544e+00 -3.460148460e+00 2.64 -4.278736260e+00 -4.221176094e+00 -3.607518682e+00 2.66 -4.197441414e+00 -4.270201632e+00 -3.750789692e+00 2.68 -4.111913521e+00 -4.313415120e+00 -3.886570425e+00 2.70 -4.023250972e+00 -4.351357000e+00 -4.011865863e+00 2.72 -3.932686492e+00 -4.384141855e+00 -4.124314550e+00 2.74 -3.841587545e+00 -4.411276490e+00 -4.222773083e+00 2.76 -3.751296591e+00 -4.431727028e+00 -4.306725340e+00 2.78 -3.663050020e+00 -4.444873808e+00 -4.375827846e+00 2.80 -3.577908904e+00 -4.450048601e+00 -4.430099368e+00 2.82 -3.496377469e+00 -4.446630301e+00 -4.469973146e+00 2.84 -3.418997884e+00 -4.434510238e+00 -4.496511309e+00 2.86 -3.346313212e+00 -4.413665169e+00 -4.510921181e+00 2.88 -3.278784725e+00 -4.384129526e+00 -4.514384144e+00 2.90 -3.216112985e+00 -4.346392507e+00 -4.507964626e+00 2.92 -3.157209469e+00 -4.301228099e+00 -4.492605402e+00 2.94 -3.101316200e+00 -4.249364913e+00 -4.469324494e+00 2.96 -3.048077819e+00 -4.191465121e+00 -4.439186109e+00 2.98 -2.997446983e+00 -4.128205565e+00 -4.403294593e+00 3.00 -2.949542302e+00 -4.060312441e+00 -4.362819397e+00 3.02 -2.904505660e+00 -3.988572617e+00 -4.318849707e+00 3.04 -2.862264723e+00 -3.913829451e+00 -4.271932189e+00 3.06 -2.822165784e+00 -3.837047645e+00 -4.222535877e+00 3.08 -2.783394878e+00 -3.759216877e+00 -4.171168447e+00 3.10 -2.745209741e+00 -3.681285306e+00 -4.118295546e+00 3.12 -2.706966328e+00 -3.604239029e+00 -4.064383553e+00 3.14 -2.668237440e+00 -3.529098541e+00 -4.009833901e+00 3.16 -2.628688893e+00 -3.456912145e+00 -3.954913134e+00 3.18 -2.587973160e+00 -3.388582909e+00 -3.899719688e+00 3.20 -2.545623313e+00 -3.324498943e+00 -3.844254283e+00 3.22 -2.501140557e+00 -3.264519278e+00 -3.788553949e+00 3.24 -2.454036996e+00 -3.208026653e+00 -3.732435016e+00 3.26 -2.403859621e+00 -3.154291243e+00 -3.675523675e+00 3.28 -2.350261413e+00 -3.102603908e+00 -3.617506477e+00 3.30 -2.293184104e+00 -3.052317601e+00 -3.558140720e+00 3.32 -2.232741080e+00 -3.002883651e+00 -3.497247391e+00 3.34 -2.169069933e+00 -2.953869442e+00 -3.434787520e+00 3.36 -2.102342699e+00 -2.904943029e+00 -3.370837869e+00 3.38 -2.032804924e+00 -2.855841825e+00 -3.305556899e+00 3.40 -1.961016491e+00 -2.806353867e+00 -3.239128137e+00 3.42 -1.887754136e+00 -2.756287311e+00 -3.171740251e+00 3.44 -1.813793925e+00 -2.705285705e+00 -3.103589200e+00 3.46 -1.739906010e+00 -2.652938048e+00 -3.034876330e+00 3.48 -1.666869711e+00 -2.598869470e+00 -2.965806643e+00 3.50 -1.595407183e+00 -2.542799704e+00 -2.896586903e+00 3.52 -1.526040968e+00 -2.484546598e+00 -2.827423904e+00 3.54 -1.459177324e+00 -2.424011599e+00 -2.758508099e+00 3.56 -1.395144821e+00 -2.361189194e+00 -2.689924020e+00 3.58 -1.334199664e+00 -2.296189916e+00 -2.621672383e+00 3.60 -1.276540941e+00 -2.229211737e+00 -2.553763763e+00 3.62 -1.222328097e+00 -2.160510530e+00 -2.486223976e+00 3.64 -1.171658382e+00 -2.090419391e+00 -2.419097661e+00 3.66 -1.124566731e+00 -2.019543403e+00 -2.352452374e+00 3.68 -1.081029865e+00 -1.948594441e+00 -2.286350496e+00 3.70 -1.040970884e+00 -1.878265571e+00 -2.220788086e+00 3.72 -1.004241994e+00 -1.809098787e+00 -2.155609497e+00 3.74 -9.705890599e-01 -1.741341672e+00 -2.090417073e+00 3.76 -9.397168156e-01 -1.675161598e+00 -2.024844092e+00 3.78 -9.113300933e-01 -1.610685267e+00 -1.958642430e+00 3.80 -8.851159944e-01 -1.548001499e+00 -1.891873827e+00 3.82 -8.607393703e-01 -1.487163759e+00 -1.824776032e+00 3.84 -8.378593436e-01 -1.428193298e+00 -1.757617899e+00 3.86 -8.162142411e-01 -1.371083063e+00 -1.690664957e+00 3.88 -7.955689967e-01 -1.315814707e+00 -1.624152416e+00 3.90 -7.755404137e-01 -1.262356459e+00 -1.558255419e+00 3.92 -7.550774656e-01 -1.210658368e+00 -1.493072814e+00 3.94 -7.336931624e-01 -1.160653708e+00 -1.428639483e+00 3.96 -7.115506787e-01 -1.112260545e+00 -1.364931795e+00 3.98 -6.890769015e-01 -1.065383432e+00 -1.301887763e+00 4.00 -6.667085963e-01 -1.019914751e+00 -1.239432578e+00 4.02 -6.447520173e-01 -9.757683762e-01 -1.177547536e+00 4.04 -6.233295715e-01 -9.329361952e-01 -1.116367328e+00 4.06 -6.023434539e-01 -8.914173284e-01 -1.056077360e+00 4.08 -5.814966665e-01 -8.512356104e-01 -9.968911281e-01 4.10 -5.603721236e-01 -8.124485705e-01 -9.390456876e-01 4.12 -5.386490623e-01 -7.751097807e-01 -8.827924052e-01 4.14 -5.160605832e-01 -7.392607988e-01 -8.283713265e-01 4.16 -4.923886600e-01 -7.049282545e-01 -7.760046792e-01 4.18 -4.675143216e-01 -6.721326007e-01 -7.259057373e-01 4.20 -4.414563959e-01 -6.408920535e-01 -6.782830098e-01 4.22 -4.144055610e-01 -6.112354477e-01 -6.333588025e-01 4.24 -3.867226053e-01 -5.831919874e-01 -5.913540618e-01 4.26 -3.589066334e-01 -5.567858122e-01 -5.524797061e-01 4.28 -3.313470362e-01 -5.320104919e-01 -5.168987924e-01 4.30 -3.042058166e-01 -5.087449881e-01 -4.846010778e-01 4.32 -2.776762732e-01 -4.868317346e-01 -4.555175687e-01 4.34 -2.520107785e-01 -4.661079757e-01 -4.295639327e-01 4.36 -2.275127729e-01 -4.465104999e-01 -4.064970002e-01 4.38 -2.045193355e-01 -4.282849390e-01 -3.855622438e-01 4.40 -1.833717687e-01 -4.115198010e-01 -3.664110173e-01 4.42 -1.643784060e-01 -3.960863836e-01 -3.493868732e-01 4.44 -1.477739257e-01 -3.817528888e-01 -3.350934392e-01 4.46 -1.336856091e-01 -3.682663059e-01 -3.237786355e-01 4.48 -1.221788723e-01 -3.554059353e-01 -3.154219910e-01 4.50 -1.131253768e-01 -3.430168696e-01 -3.098343032e-01 4.52 -1.062359108e-01 -3.310160237e-01 -3.067303399e-01 4.54 -1.011435188e-01 -3.193584488e-01 -3.057799477e-01 4.56 -9.746772246e-02 -3.080632689e-01 -3.066434553e-01 4.58 -9.485123743e-02 -2.972249901e-01 -3.089926226e-01 4.60 -9.297904520e-02 -2.869958396e-01 -3.125222245e-01 4.62 -9.158813466e-02 -2.775622049e-01 -3.169535876e-01 4.64 -9.047232825e-02 -2.691176956e-01 -3.220330349e-01 4.66 -8.948247146e-02 -2.618342213e-01 -3.275277496e-01 4.68 -8.851545685e-02 -2.558336173e-01 -3.332200908e-01 4.70 -8.751534591e-02 -2.511771416e-01 -3.389221044e-01 4.72 -8.648114179e-02 -2.478801739e-01 -3.445154188e-01 4.74 -8.544504968e-02 -2.458736292e-01 -3.498944038e-01 4.76 -8.445554431e-02 -2.450037152e-01 -3.549996515e-01 4.78 -8.354937639e-02 -2.450442933e-01 -3.598806533e-01 4.80 -8.275622043e-02 -2.457821510e-01 -3.644401067e-01 4.82 -8.210122459e-02 -2.469970420e-01 -3.685610395e-01 4.84 -8.160458621e-02 -2.484543380e-01 -3.721272855e-01 4.86 -8.126887294e-02 -2.499198735e-01 -3.750232295e-01 4.88 -8.107670139e-02 -2.511731282e-01 -3.771339384e-01 4.90 -8.098901048e-02 -2.520157633e-01 -3.783449434e-01 4.92 -8.094555962e-02 -2.522764872e-01 -3.785425351e-01 4.94 -8.086844912e-02 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