# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = C2FeTi # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 4.749281733e+02 4.749281733e+02 0.98 4.381284534e+02 4.381284534e+02 1.00 4.039985630e+02 4.039985630e+02 1.02 3.723528320e+02 3.723528320e+02 1.04 3.430179794e+02 3.430179794e+02 1.06 3.158323263e+02 3.158323263e+02 1.08 2.906450564e+02 2.906450564e+02 1.10 2.673155211e+02 2.673155211e+02 1.12 2.457125862e+02 2.457125862e+02 1.14 2.257140181e+02 2.257140181e+02 1.16 2.072059081e+02 2.072059081e+02 1.18 1.900821304e+02 1.900821304e+02 1.20 1.742438346e+02 1.742438346e+02 1.22 1.595989684e+02 1.595989684e+02 1.24 1.460618305e+02 1.460618305e+02 1.26 1.335526509e+02 1.335526509e+02 1.28 1.219971972e+02 1.219971972e+02 1.30 1.113264060e+02 1.113264060e+02 1.32 1.014760371e+02 1.014760371e+02 1.34 9.238634999e+01 9.238634999e+01 1.36 8.400180033e+01 8.400180033e+01 1.38 7.627075647e+01 7.627075647e+01 1.40 6.914523371e+01 6.914523371e+01 1.42 6.258064591e+01 6.258064591e+01 1.44 5.653557326e+01 5.653557326e+01 1.46 5.097154499e+01 5.097154499e+01 1.48 4.585283655e+01 4.585283655e+01 1.50 4.114627991e+01 4.114627991e+01 1.52 3.682108655e+01 3.682108655e+01 1.54 3.284868218e+01 3.284868218e+01 1.56 2.920255243e+01 2.920255243e+01 1.58 2.585809892e+01 2.585809892e+01 1.60 2.279250498e+01 2.279250498e+01 1.62 1.998461046e+01 1.998461046e+01 1.64 1.741479503e+01 1.741479503e+01 1.66 1.506486941e+01 1.506486941e+01 1.68 1.291797400e+01 1.291797400e+01 1.70 1.095848453e+01 1.095848453e+01 1.72 9.171924090e+00 9.171924090e+00 1.74 7.544881368e+00 7.544881368e+00 1.76 6.064934428e+00 6.064934428e+00 1.78 4.720579830e+00 4.720579830e+00 1.80 3.501166686e+00 3.501166686e+00 1.82 2.396835323e+00 2.396835323e+00 1.84 1.398460231e+00 1.398460231e+00 1.86 4.975970227e-01 4.975970227e-01 1.88 -3.135668813e-01 -3.135668813e-01 1.90 -1.042258072e+00 -1.042258072e+00 1.92 -1.695159735e+00 -1.695159735e+00 1.94 -2.278451219e+00 -2.278451219e+00 1.96 -2.797844792e+00 -2.797844792e+00 1.98 -3.258619778e+00 -3.258619778e+00 2.00 -3.665654253e+00 -3.665654253e+00 2.02 -4.023454476e+00 -4.023454476e+00 2.04 -4.336182216e+00 -4.336182216e+00 2.06 -4.607680114e+00 -4.607680114e+00 2.08 -4.841495221e+00 -4.841495221e+00 2.10 -5.040900838e+00 -5.040900838e+00 2.12 -5.208916776e+00 -5.208916776e+00 2.14 -5.348328164e+00 -5.348328164e+00 2.16 -5.461702882e+00 -5.461702882e+00 2.18 -5.551407732e+00 -5.551407732e+00 2.20 -5.619623439e+00 -5.619623439e+00 2.22 -5.668358552e+00 -5.668358552e+00 2.24 -5.699462337e+00 -5.699462337e+00 2.26 -5.714636730e+00 -5.714636730e+00 2.28 -5.715447408e+00 -5.715447408e+00 2.30 -5.703334060e+00 -5.703334060e+00 2.32 -5.679619893e+00 -5.679619893e+00 2.34 -5.645520447e+00 -5.645520447e+00 2.36 -5.602151763e+00 -5.602151763e+00 2.38 -5.550537942e+00 -5.550537942e+00 2.40 -5.491618151e+00 -5.491618151e+00 2.42 -5.426253109e+00 -5.426253109e+00 2.44 -5.355231097e+00 -5.355231097e+00 2.46 -5.279273515e+00 -5.279273515e+00 2.48 -5.199040036e+00 -5.199040036e+00 2.50 -5.115133364e+00 -5.115133364e+00 2.52 -5.028103652e+00 -5.028103652e+00 2.54 -4.938452581e+00 -4.938452581e+00 2.56 -4.846637134e+00 -4.846637134e+00 2.58 -4.753073092e+00 -4.753073092e+00 2.60 -4.658138268e+00 -4.658138268e+00 2.62 -4.562175492e+00 -4.562175492e+00 2.64 -4.465495376e+00 -4.465495376e+00 2.66 -4.368378875e+00 -4.368378875e+00 2.68 -4.271079642e+00 -4.271079642e+00 2.70 -4.173826216e+00 -4.173826216e+00 2.72 -4.076824044e+00 -4.076824044e+00 2.74 -3.980257340e+00 -3.980257340e+00 2.76 -3.884290811e+00 -3.884290811e+00 2.78 -3.789071250e+00 -3.789071250e+00 2.80 -3.694729005e+00 -3.694729005e+00 2.82 -3.601379337e+00 -3.601379337e+00 2.84 -3.509123674e+00 -3.509123674e+00 2.86 -3.418050767e+00 -3.418050767e+00 2.88 -3.328237758e+00 -3.328237758e+00 2.90 -3.239751166e+00 -3.239751166e+00 2.92 -3.152647794e+00 -3.152647794e+00 2.94 -3.066975571e+00 -3.066975571e+00 2.96 -2.982774321e+00 -2.982774321e+00 2.98 -2.900076479e+00 -2.900076479e+00 3.00 -2.818907744e+00 -2.818907744e+00 3.02 -2.739287690e+00 -2.739287690e+00 3.04 -2.661230315e+00 -2.661230315e+00 3.06 -2.584744564e+00 -2.584744564e+00 3.08 -2.509834796e+00 -2.509834796e+00 3.10 -2.436501219e+00 -2.436501219e+00 3.12 -2.364740294e+00 -2.364740294e+00 3.14 -2.294545102e+00 -2.294545102e+00 3.16 -2.225905682e+00 -2.225905682e+00 3.18 -2.158809343e+00 -2.158809343e+00 3.20 -2.093240952e+00 -2.093240952e+00 3.22 -2.029183198e+00 -2.029183198e+00 3.24 -1.966616830e+00 -1.966616830e+00 3.26 -1.905520886e+00 -1.905520886e+00 3.28 -1.845872892e+00 -1.845872892e+00 3.30 -1.787649053e+00 -1.787649053e+00 3.32 -1.730824424e+00 -1.730824424e+00 3.34 -1.675373071e+00 -1.675373071e+00 3.36 -1.621268215e+00 -1.621268215e+00 3.38 -1.568482371e+00 -1.568482371e+00 3.40 -1.516987465e+00 -1.516987465e+00 3.42 -1.466754956e+00 -1.466754956e+00 3.44 -1.417755939e+00 -1.417755939e+00 3.46 -1.369961243e+00 -1.369961243e+00 3.48 -1.323341524e+00 -1.323341524e+00 3.50 -1.277867355e+00 -1.277867355e+00 3.52 -1.233509301e+00 -1.233509301e+00 3.54 -1.190238005e+00 -1.190238005e+00 3.56 -1.148024254e+00 -1.148024254e+00 3.58 -1.106839061e+00 -1.106839061e+00 3.60 -1.066653730e+00 -1.066653730e+00 3.62 -1.027439933e+00 -1.027439933e+00 3.64 -9.891697805e-01 -9.891697805e-01 3.66 -9.518158958e-01 -9.518158958e-01 3.68 -9.153514968e-01 -9.153514968e-01 3.70 -8.797504770e-01 -8.797504770e-01 3.72 -8.449874944e-01 -8.449874944e-01 3.74 -8.110380671e-01 -8.110380671e-01 3.76 -7.778786764e-01 -7.778786764e-01 3.78 -7.454868782e-01 -7.454868782e-01 3.80 -7.138414236e-01 -7.138414236e-01 3.82 -6.829223890e-01 -6.829223890e-01 3.84 -6.527113140e-01 -6.527113140e-01 3.86 -6.231913467e-01 -6.231913467e-01 3.88 -5.943473939e-01 -5.943473939e-01 3.90 -5.661662716e-01 -5.661662716e-01 3.92 -5.386368503e-01 -5.386368503e-01 3.94 -5.117501870e-01 -5.117501870e-01 3.96 -4.854996350e-01 -4.854996350e-01 3.98 -4.598809171e-01 -4.598809171e-01 4.00 -4.348921495e-01 -4.348921495e-01 4.02 -4.105337977e-01 -4.105337977e-01 4.04 -3.868085487e-01 -3.868085487e-01 4.06 -3.637210819e-01 -3.637210819e-01 4.08 -3.412632863e-01 -3.412632863e-01 4.10 -3.182584864e-01 -3.182584864e-01 4.12 -2.883637718e-01 -2.883637718e-01 4.14 -2.332587951e-01 -2.332587951e-01 4.16 -1.647107300e-01 -1.647107300e-01 4.18 -1.488034719e-01 -1.488034719e-01 4.20 -1.335038987e-01 -1.335038987e-01 4.22 -1.188126489e-01 -1.188126489e-01 4.24 -1.047262277e-01 -1.047262277e-01 4.26 -9.123653373e-02 -9.123653373e-02 4.28 -7.833063498e-02 -7.833063498e-02 4.30 -6.599082802e-02 -6.599082802e-02 4.32 -5.419498681e-02 -5.419498681e-02 4.34 -4.291717828e-02 -4.291717828e-02 4.36 -3.212849409e-02 -3.212849409e-02 4.38 -2.179802703e-02 -2.179802703e-02 4.40 -1.189390807e-02 -1.189390807e-02 4.42 -2.384319142e-03 -2.384319142e-03 4.44 6.761593810e-03 6.761593810e-03 4.46 1.557296552e-02 1.557296552e-02 4.48 2.407665020e-02 2.407665020e-02 4.50 3.229686771e-02 3.229686771e-02 4.52 4.025504899e-02 4.025504899e-02 4.54 4.796985623e-02 4.796985623e-02 4.56 5.545734231e-02 5.545734231e-02 4.58 6.273120877e-02 6.273120877e-02 4.60 6.980312144e-02 6.980312144e-02 4.62 7.668304740e-02 7.668304740e-02 4.64 8.337958389e-02 8.337958389e-02 4.66 8.990025834e-02 8.990025834e-02 4.68 9.625178727e-02 9.625178727e-02 4.70 1.024402891e-01 1.024402891e-01 4.72 1.073883993e-01 1.073883993e-01 4.74 9.753260618e-02 9.753260618e-02 4.76 4.516964170e-02 4.516964170e-02 4.78 -3.391206719e-02 -3.391206719e-02 4.80 -3.376060654e-22 -3.373106472e-22 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00