# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Ti # implementation = 2024--Mendelev-M-I--Ni-Ti--LAMMPS--ipr1 # composition = NiTi # 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 1.205436886e+04 1.205436886e+04 nan nan 0.92 nan nan nan nan 1.093575856e+04 1.093575856e+04 nan nan 0.94 nan nan nan nan 9.912277527e+03 9.912277527e+03 nan nan 0.96 nan nan nan nan 8.974006679e+03 8.974006679e+03 nan nan 0.98 nan nan nan nan 8.112240179e+03 8.112240179e+03 nan nan 1.00 nan nan nan nan 7.319319554e+03 7.319319554e+03 nan nan 1.02 1.297343355e+04 1.297343355e+04 nan nan 6.588298729e+03 6.588298729e+03 nan nan 1.04 1.192498236e+04 1.192498236e+04 nan nan 5.913160156e+03 5.913160156e+03 nan nan 1.06 1.095534794e+04 1.095534794e+04 nan nan 5.288833724e+03 5.288833724e+03 nan nan 1.08 1.005733389e+04 1.005733389e+04 nan nan 4.710774269e+03 4.710774269e+03 nan nan 1.10 9.224463228e+03 9.224463228e+03 nan nan 4.174870288e+03 4.174870288e+03 nan nan 1.12 8.450941404e+03 8.450941404e+03 nan nan 3.677362984e+03 3.677362984e+03 nan nan 1.14 7.731606204e+03 7.731606204e+03 nan nan 3.214866182e+03 3.214866182e+03 nan nan 1.16 7.061821888e+03 7.061821888e+03 1.077733223e+04 1.077733223e+04 2.784382396e+03 2.784382396e+03 1.162945181e+04 1.162945181e+04 1.18 6.437454949e+03 6.437454949e+03 9.960710080e+03 9.960710080e+03 2.383249155e+03 2.383249155e+03 1.076917058e+04 1.076917058e+04 1.20 5.854806754e+03 5.854806754e+03 9.198496994e+03 9.198496994e+03 2.009075969e+03 2.009075969e+03 9.966362362e+03 9.966362362e+03 1.22 5.310550216e+03 5.310550216e+03 8.486370548e+03 8.486370548e+03 1.659698444e+03 1.659698444e+03 9.216379353e+03 9.216379353e+03 1.24 4.801640955e+03 4.801640955e+03 7.820406912e+03 7.820406912e+03 1.334508078e+03 1.334508078e+03 8.515024192e+03 8.515024192e+03 1.26 4.325314931e+03 4.325314931e+03 7.197022141e+03 7.197022141e+03 1.052569445e+03 1.052569445e+03 7.858465147e+03 7.858465147e+03 1.28 3.879054459e+03 3.879054459e+03 6.612938609e+03 6.612938609e+03 8.106413980e+02 8.106413980e+02 7.243222496e+03 7.243222496e+03 1.30 3.460548702e+03 3.460548702e+03 6.065153765e+03 6.065153765e+03 5.989440358e+02 5.989440358e+02 6.666129168e+03 6.666129168e+03 1.32 3.067684393e+03 3.067684393e+03 5.550918200e+03 5.550918200e+03 4.137620083e+02 4.137620083e+02 6.124299354e+03 6.124299354e+03 1.34 2.698556955e+03 2.698556955e+03 5.067710957e+03 5.067710957e+03 2.817756673e+02 2.817756673e+02 5.615107910e+03 5.615107910e+03 1.36 2.351444133e+03 2.351444133e+03 4.613241676e+03 4.613241676e+03 1.942634617e+02 1.942634617e+02 5.136158888e+03 5.136158888e+03 1.38 2.024777283e+03 2.024777283e+03 4.185436848e+03 4.185436848e+03 1.365216178e+02 1.365216178e+02 4.685267524e+03 4.685267524e+03 1.40 1.717115040e+03 1.717115040e+03 3.782396531e+03 3.782396531e+03 9.854462981e+01 9.854462981e+01 4.260452034e+03 4.260452034e+03 1.42 1.427130260e+03 1.427130260e+03 3.402377786e+03 3.402377786e+03 7.355915995e+01 7.355915995e+01 3.859909524e+03 3.859909524e+03 1.44 1.163359974e+03 1.163359974e+03 3.043794094e+03 3.043794094e+03 5.701341471e+01 5.701341471e+01 3.481985711e+03 3.481985711e+03 1.46 9.347714918e+02 9.347714918e+02 2.705192736e+03 2.705192736e+03 4.587632933e+01 4.587632933e+01 3.125140037e+03 3.125140037e+03 1.48 7.336134352e+02 7.336134352e+02 2.385240983e+03 2.385240983e+03 3.815663495e+01 3.815663495e+01 2.787949027e+03 2.787949027e+03 1.50 5.540288716e+02 5.540288716e+02 2.082726143e+03 2.082726143e+03 3.258406458e+01 3.258406458e+01 2.469095143e+03 2.469095143e+03 1.52 3.942531211e+02 3.942531211e+02 1.796498623e+03 1.796498623e+03 2.833127985e+01 2.833127985e+01 2.167363737e+03 2.167363737e+03 1.54 2.759915731e+02 2.759915731e+02 1.525488408e+03 1.525488408e+03 2.487857582e+01 2.487857582e+01 1.881634708e+03 1.881634708e+03 1.56 1.938067521e+02 1.938067521e+02 1.271173413e+03 1.271173413e+03 2.191060166e+01 2.191060166e+01 1.610867577e+03 1.610867577e+03 1.58 1.370297263e+02 1.370297263e+02 1.046872573e+03 1.046872573e+03 1.924396515e+01 1.924396515e+01 1.354375839e+03 1.354375839e+03 1.60 9.803260285e+01 9.803260285e+01 8.489680587e+02 8.489680587e+02 1.677903131e+01 1.677903131e+01 1.123956799e+03 1.123956799e+03 1.62 7.138162858e+01 7.138162858e+01 6.720412731e+02 6.720412731e+02 1.446663718e+01 1.446663718e+01 9.211408602e+02 9.211408602e+02 1.64 5.322485945e+01 5.322485945e+01 5.120044988e+02 5.120044988e+02 1.228676380e+01 1.228676380e+01 7.402546445e+02 7.402546445e+02 1.66 4.084875557e+01 4.084875557e+01 3.701244063e+02 3.701244063e+02 1.023555703e+01 1.023555703e+01 5.770130630e+02 5.770130630e+02 1.68 3.235602883e+01 3.235602883e+01 2.649900582e+02 2.649900582e+02 8.317036617e+00 8.317036617e+00 4.282483465e+02 4.282483465e+02 1.70 2.643213998e+01 2.643213998e+01 1.899008934e+02 1.899008934e+02 6.535607853e+00 6.535607853e+00 3.086207796e+02 3.086207796e+02 1.72 2.219408102e+01 2.219408102e+01 1.365798180e+02 1.365798180e+02 4.891806989e+00 4.891806989e+00 2.224497641e+02 2.224497641e+02 1.74 1.904166837e+01 1.904166837e+01 9.894044648e+01 9.894044648e+01 3.386248530e+00 3.386248530e+00 1.607218131e+02 1.607218131e+02 1.76 1.656948916e+01 1.656948916e+01 7.252747966e+01 7.252747966e+01 2.021444489e+00 2.021444489e+00 1.167614969e+02 1.167614969e+02 1.78 1.451464411e+01 1.451464411e+01 5.409439373e+01 5.409439373e+01 7.993767463e-01 7.993767463e-01 8.563991904e+01 8.563991904e+01 1.80 1.271192918e+01 1.271192918e+01 4.128444790e+01 4.128444790e+01 -2.803379991e-01 -2.803379991e-01 6.372997649e+01 6.372997649e+01 1.82 1.106229845e+01 1.106229845e+01 3.239570812e+01 3.239570812e+01 -1.221397474e+00 -1.221397474e+00 4.837120924e+01 4.837120924e+01 1.84 9.510617552e+00 9.510617552e+00 2.620615421e+01 2.620615421e+01 -2.031011050e+00 -2.031011050e+00 3.762761499e+01 3.762761499e+01 1.86 8.029905953e+00 8.029905953e+00 2.184375664e+01 2.184375664e+01 -2.719324283e+00 -2.719324283e+00 3.010040680e+01 3.010040680e+01 1.88 6.610386653e+00 6.610386653e+00 1.869080012e+01 1.869080012e+01 -3.298169070e+00 -3.298169070e+00 2.478686646e+01 2.478686646e+01 1.90 5.252326973e+00 5.252326973e+00 1.631790496e+01 1.631790496e+01 -3.779807602e+00 -3.779807602e+00 2.097417799e+01 2.097417799e+01 1.92 3.961305858e+00 3.961305858e+00 1.443547000e+01 1.443547000e+01 -4.175734421e+00 -4.175734421e+00 1.816060349e+01 1.816060349e+01 1.94 2.744868480e+00 2.744868480e+00 1.285352489e+01 1.285352489e+01 -4.496325885e+00 -4.496325885e+00 1.599724177e+01 1.599724177e+01 1.96 1.609180449e+00 1.609180449e+00 1.145006644e+01 1.145006644e+01 -4.752546693e+00 -4.752546693e+00 1.424622348e+01 1.424622348e+01 1.98 5.570541270e-01 5.570541270e-01 1.014929335e+01 1.014929335e+01 -4.955946176e+00 -4.955946176e+00 1.275017298e+01 1.275017298e+01 2.00 -4.098300854e-01 -4.098300854e-01 8.906968734e+00 8.906968734e+00 -5.117581621e+00 -5.117581621e+00 1.140839202e+01 1.140839202e+01 2.02 -1.288873747e+00 -1.288873747e+00 7.700090347e+00 7.700090347e+00 -5.246842046e+00 -5.246842046e+00 1.015980088e+01 1.015980088e+01 2.04 -2.077635894e+00 -2.077635894e+00 6.519356752e+00 6.519356752e+00 -5.349790633e+00 -5.349790633e+00 8.969965270e+00 8.969965270e+00 2.06 -2.774867127e+00 -2.774867127e+00 5.364065029e+00 5.364065029e+00 -5.431732153e+00 -5.431732153e+00 7.820742325e+00 7.820742325e+00 2.08 -3.381168642e+00 -3.381168642e+00 4.238607254e+00 4.238607254e+00 -5.500733545e+00 -5.500733545e+00 6.703688488e+00 6.703688488e+00 2.10 -3.899306674e+00 -3.899306674e+00 3.155487661e+00 3.155487661e+00 -5.560402181e+00 -5.560402181e+00 5.616416051e+00 5.616416051e+00 2.12 -4.338891887e+00 -4.338891887e+00 2.119684139e+00 2.119684139e+00 -5.611880722e+00 -5.611880722e+00 4.554824651e+00 4.554824651e+00 2.14 -4.710748634e+00 -4.710748634e+00 1.131824686e+00 1.131824686e+00 -5.656983498e+00 -5.656983498e+00 3.518181048e+00 3.518181048e+00 2.16 -5.021631844e+00 -5.021631844e+00 1.981128789e-01 1.981128789e-01 -5.696216850e+00 -5.696216850e+00 2.513797452e+00 2.513797452e+00 2.18 -5.278571722e+00 -5.278571722e+00 -6.763267298e-01 -6.763267298e-01 -5.731239675e+00 -5.731239675e+00 1.549327960e+00 1.549327960e+00 2.20 -5.488311000e+00 -5.488311000e+00 -1.487513315e+00 -1.487513315e+00 -5.762957265e+00 -5.762957265e+00 6.320142456e-01 6.320142456e-01 2.22 -5.656719756e+00 -5.656719756e+00 -2.232626835e+00 -2.232626835e+00 -5.790323750e+00 -5.790323750e+00 -2.321239757e-01 -2.321239757e-01 2.24 -5.789036397e+00 -5.789036397e+00 -2.910000534e+00 -2.910000534e+00 -5.810922719e+00 -5.810922719e+00 -1.038720580e+00 -1.038720580e+00 2.26 -5.890858056e+00 -5.890858056e+00 -3.519110402e+00 -3.519110402e+00 -5.822085124e+00 -5.822085124e+00 -1.785043531e+00 -1.785043531e+00 2.28 -5.968021756e+00 -5.968021756e+00 -4.060567146e+00 -4.060567146e+00 -5.822125322e+00 -5.822125322e+00 -2.469696854e+00 -2.469696854e+00 2.30 -6.025939158e+00 -6.025939158e+00 -4.536103342e+00 -4.536103342e+00 -5.810517414e+00 -5.810517414e+00 -3.092426364e+00 -3.092426364e+00 2.32 -6.068086279e+00 -6.068086279e+00 -4.948523742e+00 -4.948523742e+00 -5.787668750e+00 -5.787668750e+00 -3.653669247e+00 -3.653669247e+00 2.34 -6.097246993e+00 -6.097246993e+00 -5.301448928e+00 -5.301448928e+00 -5.754467709e+00 -5.754467709e+00 -4.151400733e+00 -4.151400733e+00 2.36 -6.118725472e+00 -6.118725472e+00 -5.598911088e+00 -5.598911088e+00 -5.711717385e+00 -5.711717385e+00 -4.587391568e+00 -4.587391568e+00 2.38 -6.136248034e+00 -6.136248034e+00 -5.845312107e+00 -5.845312107e+00 -5.660203498e+00 -5.660203498e+00 -4.965189768e+00 -4.965189768e+00 2.40 -6.148489300e+00 -6.148489300e+00 -6.045554200e+00 -6.045554200e+00 -5.600841968e+00 -5.600841968e+00 -5.289079332e+00 -5.289079332e+00 2.42 -6.153782776e+00 -6.153782776e+00 -6.205034353e+00 -6.205034353e+00 -5.534626811e+00 -5.534626811e+00 -5.564063140e+00 -5.564063140e+00 2.44 -6.152516465e+00 -6.152516465e+00 -6.329156333e+00 -6.329156333e+00 -5.462599623e+00 -5.462599623e+00 -5.795256339e+00 -5.795256339e+00 2.46 -6.146440508e+00 -6.146440508e+00 -6.422924077e+00 -6.422924077e+00 -5.385873724e+00 -5.385873724e+00 -5.987311850e+00 -5.987311850e+00 2.48 -6.138086548e+00 -6.138086548e+00 -6.490969398e+00 -6.490969398e+00 -5.305596857e+00 -5.305596857e+00 -6.144476931e+00 -6.144476931e+00 2.50 -6.129049554e+00 -6.129049554e+00 -6.537235133e+00 -6.537235133e+00 -5.222877520e+00 -5.222877520e+00 -6.270707037e+00 -6.270707037e+00 2.52 -6.119282507e+00 -6.119282507e+00 -6.564154487e+00 -6.564154487e+00 -5.138753402e+00 -5.138753402e+00 -6.369750745e+00 -6.369750745e+00 2.54 -6.107519060e+00 -6.107519060e+00 -6.574516957e+00 -6.574516957e+00 -5.054173882e+00 -5.054173882e+00 -6.444853045e+00 -6.444853045e+00 2.56 -6.091891145e+00 -6.091891145e+00 -6.573578994e+00 -6.573578994e+00 -4.969989639e+00 -4.969989639e+00 -6.497952113e+00 -6.497952113e+00 2.58 -6.070966767e+00 -6.070966767e+00 -6.565087840e+00 -6.565087840e+00 -4.886945517e+00 -4.886945517e+00 -6.531455405e+00 -6.531455405e+00 2.60 -6.044134957e+00 -6.044134957e+00 -6.548731647e+00 -6.548731647e+00 -4.805672062e+00 -4.805672062e+00 -6.550205532e+00 -6.550205532e+00 2.62 -6.011480071e+00 -6.011480071e+00 -6.523715966e+00 -6.523715966e+00 -4.726668795e+00 -4.726668795e+00 -6.557596627e+00 -6.557596627e+00 2.64 -5.973595346e+00 -5.973595346e+00 -6.490858026e+00 -6.490858026e+00 -4.650268630e+00 -4.650268630e+00 -6.553081524e+00 -6.553081524e+00 2.66 -5.931246273e+00 -5.931246273e+00 -6.452137160e+00 -6.452137160e+00 -4.576615296e+00 -4.576615296e+00 -6.535669435e+00 -6.535669435e+00 2.68 -5.885105462e+00 -5.885105462e+00 -6.410243239e+00 -6.410243239e+00 -4.505664898e+00 -4.505664898e+00 -6.506055623e+00 -6.506055623e+00 2.70 -5.835717041e+00 -5.835717041e+00 -6.367649842e+00 -6.367649842e+00 -4.437224241e+00 -4.437224241e+00 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