# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Nb # implementation = 2024--Mendelev-M-I--Ni-Al-Nb--LAMMPS--ipr1 # composition = NbNi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan 1.724373351e+05 1.724373351e+05 nan nan 0.92 nan nan nan nan 1.577937183e+05 1.577937183e+05 nan nan 0.94 nan nan nan nan 1.443776361e+05 1.443776361e+05 nan nan 0.96 nan nan nan nan 1.320638067e+05 1.320638067e+05 nan nan 0.98 nan nan nan nan 1.207415059e+05 1.207415059e+05 nan nan 1.00 nan nan nan nan 1.103128805e+05 1.103128805e+05 nan nan 1.02 1.852752089e+05 1.852752089e+05 nan nan 1.006914933e+05 1.006914933e+05 nan nan 1.04 1.715364698e+05 1.715364698e+05 nan nan 9.180114169e+04 9.180114169e+04 nan nan 1.06 1.588199875e+05 1.588199875e+05 nan nan 8.357422578e+04 8.357422578e+04 nan nan 1.08 1.470326141e+05 1.470326141e+05 nan nan 7.595051276e+04 7.595051276e+04 nan nan 1.10 1.360909137e+05 1.360909137e+05 nan nan 6.887608989e+04 6.887608989e+04 nan nan 1.12 1.259205039e+05 1.259205039e+05 nan nan 6.230273057e+04 6.230273057e+04 nan nan 1.14 1.164553280e+05 1.164553280e+05 nan nan 5.618721888e+04 5.618721888e+04 nan nan 1.16 1.076361234e+05 1.076361234e+05 1.567678019e+05 1.567678019e+05 5.049088271e+04 5.049088271e+04 1.679572067e+05 1.679572067e+05 1.18 9.940947772e+04 9.940947772e+04 1.460565297e+05 1.460565297e+05 4.517896634e+04 4.517896634e+04 1.566802895e+05 1.566802895e+05 1.20 9.172710621e+04 9.172710621e+04 1.360518900e+05 1.360518900e+05 4.021997365e+04 4.021997365e+04 1.461459689e+05 1.461459689e+05 1.22 8.454515659e+04 8.454515659e+04 1.266970088e+05 1.266970088e+05 3.558542100e+04 3.558542100e+04 1.362947310e+05 1.362947310e+05 1.24 7.782365250e+04 7.782365250e+04 1.179403578e+05 1.179403578e+05 3.124952380e+04 3.124952380e+04 1.270727743e+05 1.270727743e+05 1.26 7.152609203e+04 7.152609203e+04 1.097349379e+05 1.097349379e+05 2.718875931e+04 2.718875931e+04 1.184311191e+05 1.184311191e+05 1.28 6.561922158e+04 6.561922158e+04 1.020378884e+05 1.020378884e+05 2.338160345e+04 2.338160345e+04 1.103250916e+05 1.103250916e+05 1.30 6.007290388e+04 6.007290388e+04 9.481023731e+04 9.481023731e+04 1.980848827e+04 1.980848827e+04 1.027139340e+05 1.027139340e+05 1.32 5.485996083e+04 5.485996083e+04 8.801644884e+04 8.801644884e+04 1.645161902e+04 1.645161902e+04 9.556047480e+04 9.556047480e+04 1.34 4.995588534e+04 4.995588534e+04 8.162421137e+04 8.162421137e+04 1.329486382e+04 1.329486382e+04 8.883090089e+04 8.883090089e+04 1.36 4.533832757e+04 4.533832757e+04 7.560430774e+04 7.560430774e+04 1.032368276e+04 1.032368276e+04 8.249442649e+04 8.249442649e+04 1.38 4.098685120e+04 4.098685120e+04 6.993040674e+04 6.993040674e+04 7.669022119e+03 7.669022119e+03 7.652289569e+04 7.652289569e+04 1.40 3.688281168e+04 3.688281168e+04 6.457844570e+04 6.457844570e+04 5.676290193e+03 5.676290193e+03 7.089049260e+04 7.089049260e+04 1.42 3.300917830e+04 3.300917830e+04 5.952627278e+04 5.952627278e+04 4.200561333e+03 4.200561333e+03 6.557355817e+04 6.557355817e+04 1.44 2.935040523e+04 2.935040523e+04 5.475351341e+04 5.475351341e+04 3.107444711e+03 3.107444711e+03 6.055040312e+04 6.055040312e+04 1.46 2.589223431e+04 2.589223431e+04 5.024149803e+04 5.024149803e+04 2.297702340e+03 2.297702340e+03 5.580111720e+04 5.580111720e+04 1.48 2.262163078e+04 2.262163078e+04 4.597313262e+04 4.597313262e+04 1.697959415e+03 1.697959415e+03 5.130733054e+04 5.130733054e+04 1.50 1.952651424e+04 1.952651424e+04 4.193255363e+04 4.193255363e+04 1.253867899e+03 1.253867899e+03 4.705211177e+04 4.705211177e+04 1.52 1.659557983e+04 1.659557983e+04 3.810499957e+04 3.810499957e+04 9.251801678e+02 9.251801678e+02 4.301986072e+04 4.301986072e+04 1.54 1.381825952e+04 1.381825952e+04 3.447672629e+04 3.447672629e+04 6.820540326e+02 6.820540326e+02 3.919615700e+04 3.919615700e+04 1.56 1.118469202e+04 1.118469202e+04 3.103496009e+04 3.103496009e+04 5.023477174e+02 5.023477174e+02 3.556765178e+04 3.556765178e+04 1.58 8.705734924e+03 8.705734924e+03 2.776786489e+04 2.776786489e+04 3.696243680e+02 3.696243680e+02 3.212202585e+04 3.212202585e+04 1.60 6.688323618e+03 6.688323618e+03 2.466450534e+04 2.466450534e+04 2.716805918e+02 2.716805918e+02 2.884795912e+04 2.884795912e+04 1.62 5.136862160e+03 5.136862160e+03 2.171475349e+04 2.171475349e+04 1.994600957e+02 1.994600957e+02 2.573508551e+04 2.573508551e+04 1.64 3.943398348e+03 3.943398348e+03 1.890917106e+04 1.890917106e+04 1.462428943e+02 1.462428943e+02 2.277386471e+04 2.277386471e+04 1.66 3.025217324e+03 3.025217324e+03 1.623897102e+04 1.623897102e+04 1.070437345e+02 1.070437345e+02 1.995543267e+04 1.995543267e+04 1.68 2.318867787e+03 2.318867787e+03 1.369598786e+04 1.369598786e+04 7.816671921e+01 7.816671921e+01 1.727153863e+04 1.727153863e+04 1.70 1.775607972e+03 1.775607972e+03 1.127264513e+04 1.127264513e+04 5.691059529e+01 5.691059529e+01 1.471446951e+04 1.471446951e+04 1.72 1.357927596e+03 1.357927596e+03 8.968870415e+03 8.968870415e+03 4.135582467e+01 4.135582467e+01 1.227700857e+04 1.227700857e+04 1.74 1.036969611e+03 1.036969611e+03 7.032707673e+03 7.032707673e+03 2.998276016e+01 2.998276016e+01 9.952403750e+03 9.952403750e+03 1.76 7.905201667e+02 7.905201667e+02 5.512133752e+03 5.512133752e+03 2.166603088e+01 2.166603088e+01 7.844315249e+03 7.844315249e+03 1.78 6.014592946e+02 6.014592946e+02 4.317959707e+03 4.317959707e+03 1.557960565e+01 1.557960565e+01 6.171768835e+03 6.171768835e+03 1.80 4.565853784e+02 4.565853784e+02 3.380235767e+03 3.380235767e+03 1.111668114e+01 1.111668114e+01 4.853867990e+03 4.853867990e+03 1.82 3.457127728e+02 3.457127728e+02 2.644035344e+03 2.644035344e+03 7.828877656e+00 7.828877656e+00 3.815359840e+03 3.815359840e+03 1.84 2.609796943e+02 2.609796943e+02 2.066212385e+03 2.066212385e+03 5.384806369e+00 5.384806369e+00 2.997055557e+03 2.997055557e+03 1.86 1.963185454e+02 1.963185454e+02 1.612867070e+03 1.612867070e+03 3.543500292e+00 3.543500292e+00 2.352361184e+03 2.352361184e+03 1.88 1.470496498e+02 1.470496498e+02 1.257356139e+03 1.257356139e+03 2.131182686e+00 2.131182686e+00 1.844575280e+03 1.844575280e+03 1.90 1.095655114e+02 1.095655114e+02 9.787341556e+02 9.787341556e+02 1.024031257e+00 1.024031257e+00 1.444771387e+03 1.444771387e+03 1.92 8.108710352e+01 8.108710352e+01 7.605324725e+02 7.605324725e+02 1.357009971e-01 1.357009971e-01 1.130138628e+03 1.130138628e+03 1.94 5.947587833e+01 5.947587833e+01 5.897995615e+02 5.897995615e+02 -5.933132299e-01 -5.933132299e-01 8.826856858e+02 8.826856858e+02 1.96 4.313351599e+01 4.313351599e+01 4.563465923e+02 4.563465923e+02 -1.203841316e+00 -1.203841316e+00 6.882208263e+02 6.882208263e+02 1.98 3.086607053e+01 3.086607053e+01 3.521553963e+02 3.521553963e+02 -1.723491884e+00 -1.723491884e+00 5.355297973e+02 5.355297973e+02 2.00 2.168459717e+01 2.168459717e+01 2.709139704e+02 2.709139704e+02 -2.170597039e+00 -2.170597039e+00 4.157552414e+02 4.157552414e+02 2.02 1.483369470e+01 1.483369470e+01 2.076560974e+02 2.076560974e+02 -2.557172424e+00 -2.557172424e+00 3.219024702e+02 3.219024702e+02 2.04 9.738272310e+00 9.738272310e+00 1.584752351e+02 1.584752351e+02 -2.891264368e+00 -2.891264368e+00 2.484481960e+02 2.484481960e+02 2.06 5.961085197e+00 5.961085197e+00 1.202981973e+02 1.202981973e+02 -3.179005145e+00 -3.179005145e+00 1.910315826e+02 1.910315826e+02 2.08 3.169497046e+00 3.169497046e+00 9.070911523e+01 9.070911523e+01 -3.425722192e+00 -3.425722192e+00 1.462103114e+02 1.462103114e+02 2.10 1.109039517e+00 1.109039517e+00 6.780481416e+01 6.780481416e+01 -3.636147430e+00 -3.636147430e+00 1.112689923e+02 1.112689923e+02 2.12 -4.168014901e-01 -4.168014901e-01 5.009305384e+01 5.009305384e+01 -3.816040571e+00 -3.816040571e+00 8.406465179e+01 8.406465179e+01 2.14 -1.555435421e+00 -1.555435421e+00 3.646218950e+01 3.646218950e+01 -3.970225067e+00 -3.970225067e+00 6.291008902e+01 6.291008902e+01 2.16 -2.414454967e+00 -2.414454967e+00 2.604344524e+01 2.604344524e+01 -4.101390972e+00 -4.101390972e+00 4.648307205e+01 4.648307205e+01 2.18 -3.072850910e+00 -3.072850910e+00 1.810552471e+01 1.810552471e+01 -4.211737141e+00 -4.211737141e+00 3.381098831e+01 3.381098831e+01 2.20 -3.587525403e+00 -3.587525403e+00 1.207816764e+01 1.207816764e+01 -4.303087117e+00 -4.303087117e+00 2.408974401e+01 2.408974401e+01 2.22 -3.998949330e+00 -3.998949330e+00 7.517107142e+00 7.517107142e+00 -4.377412542e+00 -4.377412542e+00 1.665620964e+01 1.665620964e+01 2.24 -4.335744881e+00 -4.335744881e+00 4.076832423e+00 4.076832423e+00 -4.437445836e+00 -4.437445836e+00 1.099048865e+01 1.099048865e+01 2.26 -4.617823675e+00 -4.617823675e+00 1.489861815e+00 1.489861815e+00 -4.486243246e+00 -4.486243246e+00 6.686307953e+00 6.686307953e+00 2.28 -4.858699180e+00 -4.858699180e+00 -4.500415505e-01 -4.500415505e-01 -4.526542945e+00 -4.526542945e+00 3.426885676e+00 3.426885676e+00 2.30 -5.067234729e+00 -5.067234729e+00 -1.901341906e+00 -1.901341906e+00 -4.560197163e+00 -4.560197163e+00 9.657796623e-01 9.657796623e-01 2.32 -5.248987032e+00 -5.248987032e+00 -2.985406853e+00 -2.985406853e+00 -4.587158789e+00 -4.587158789e+00 -8.885007879e-01 -8.885007879e-01 2.34 -5.407278064e+00 -5.407278064e+00 -3.794980846e+00 -3.794980846e+00 -4.607275468e+00 -4.607275468e+00 -2.287463127e+00 -2.287463127e+00 2.36 -5.544142528e+00 -5.544142528e+00 -4.400767834e+00 -4.400767834e+00 -4.622286126e+00 -4.622286126e+00 -3.343688093e+00 -3.343688093e+00 2.38 -5.661162862e+00 -5.661162862e+00 -4.856378191e+00 -4.856378191e+00 -4.634233835e+00 -4.634233835e+00 -4.141694855e+00 -4.141694855e+00 2.40 -5.759760172e+00 -5.759760172e+00 -5.202159169e+00 -5.202159169e+00 -4.644119331e+00 -4.644119331e+00 -4.745169023e+00 -4.745169023e+00 2.42 -5.841232305e+00 -5.841232305e+00 -5.468059519e+00 -5.468059519e+00 -4.652235110e+00 -4.652235110e+00 -5.201791886e+00 -5.201791886e+00 2.44 -5.906784912e+00 -5.906784912e+00 -5.675709578e+00 -5.675709578e+00 -4.658286563e+00 -4.658286563e+00 -5.547232499e+00 -5.547232499e+00 2.46 -5.957484952e+00 -5.957484952e+00 -5.840070621e+00 -5.840070621e+00 -4.661434408e+00 -4.661434408e+00 -5.808190489e+00 -5.808190489e+00 2.48 -5.994312599e+00 -5.994312599e+00 -5.971295877e+00 -5.971295877e+00 -4.660785882e+00 -4.660785882e+00 -6.004699729e+00 -6.004699729e+00 2.50 -6.018178196e+00 -6.018178196e+00 -6.076286860e+00 -6.076286860e+00 -4.655755823e+00 -4.655755823e+00 -6.151599665e+00 -6.151599665e+00 2.52 -6.029906087e+00 -6.029906087e+00 -6.159735156e+00 -6.159735156e+00 -4.646075479e+00 -4.646075479e+00 -6.259745439e+00 -6.259745439e+00 2.54 -6.030315796e+00 -6.030315796e+00 -6.224972182e+00 -6.224972182e+00 -4.631716449e+00 -4.631716449e+00 -6.337263886e+00 -6.337263886e+00 2.56 -6.020614728e+00 -6.020614728e+00 -6.274694407e+00 -6.274694407e+00 -4.612804074e+00 -4.612804074e+00 -6.390493315e+00 -6.390493315e+00 2.58 -6.002639115e+00 -6.002639115e+00 -6.311343137e+00 -6.311343137e+00 -4.589518476e+00 -4.589518476e+00 -6.424496080e+00 -6.424496080e+00 2.60 -5.978176920e+00 -5.978176920e+00 -6.336799143e+00 -6.336799143e+00 -4.562029276e+00 -4.562029276e+00 -6.442974223e+00 -6.442974223e+00 2.62 -5.948421305e+00 -5.948421305e+00 -6.352495759e+00 -6.352495759e+00 -4.530529223e+00 -4.530529223e+00 -6.448647510e+00 -6.448647510e+00 2.64 -5.913728235e+00 -5.913728235e+00 -6.359740033e+00 -6.359740033e+00 -4.495287612e+00 -4.495287612e+00 -6.443590953e+00 -6.443590953e+00 2.66 -5.874822489e+00 -5.874822489e+00 -6.359751395e+00 -6.359751395e+00 -4.456628820e+00 -4.456628820e+00 -6.429450950e+00 -6.429450950e+00 2.68 -5.833757544e+00 -5.833757544e+00 -6.353556449e+00 -6.353556449e+00 -4.414926160e+00 -4.414926160e+00 -6.407597470e+00 -6.407597470e+00 2.70 -5.792498771e+00 -5.792498771e+00 -6.341860220e+00 -6.341860220e+00 -4.370596271e+00 -4.370596271e+00 -6.379191994e+00 -6.379191994e+00 2.72 -5.751855058e+00 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