# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = NbV # 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 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 1.021341830e+02 1.021341830e+02 nan nan 0.90 nan nan nan nan 9.542693317e+01 9.542693317e+01 nan nan 0.92 nan nan nan nan 8.911675643e+01 8.911675643e+01 nan nan 0.94 nan nan nan nan 8.318045969e+01 8.318045969e+01 nan nan 0.96 nan nan nan nan 7.759622025e+01 7.759622025e+01 nan nan 0.98 nan nan nan nan 7.234350363e+01 7.234350363e+01 nan nan 1.00 nan nan nan nan 6.740298638e+01 6.740298638e+01 nan nan 1.02 nan nan nan nan 6.275648365e+01 6.275648365e+01 nan nan 1.04 1.184553905e+02 1.184553905e+02 nan nan 5.838688104e+01 5.838688104e+01 nan nan 1.06 1.114234088e+02 1.114234088e+02 nan nan 5.427807059e+01 5.427807059e+01 nan nan 1.08 1.047569690e+02 1.047569690e+02 nan nan 5.041489071e+01 5.041489071e+01 nan nan 1.10 9.843794656e+01 9.843794656e+01 nan nan 4.678306964e+01 4.678306964e+01 nan nan 1.12 9.244910271e+01 9.244910271e+01 2.036683509e+02 2.036683509e+02 4.336917239e+01 4.336917239e+01 nan nan 1.14 8.677404159e+01 8.677404159e+01 1.928029188e+02 1.928029188e+02 4.016055088e+01 4.016055088e+01 1.828297771e+02 1.828297771e+02 1.16 8.139716887e+01 8.139716887e+01 1.824503755e+02 1.824503755e+02 3.714529707e+01 3.714529707e+01 1.733218957e+02 1.733218957e+02 1.18 7.630365270e+01 7.630365270e+01 1.725878399e+02 1.725878399e+02 3.431219893e+01 3.431219893e+01 1.642482939e+02 1.642482939e+02 1.20 7.147938638e+01 7.147938638e+01 1.631934272e+02 1.631934272e+02 3.165069910e+01 3.165069910e+01 1.555902842e+02 1.555902842e+02 1.22 6.691095301e+01 6.691095301e+01 1.542462052e+02 1.542462052e+02 2.915085597e+01 2.915085597e+01 1.473299629e+02 1.473299629e+02 1.24 6.258559179e+01 6.258559179e+01 1.457261536e+02 1.457261536e+02 2.680330716e+01 2.680330716e+01 1.394501775e+02 1.394501775e+02 1.26 5.849116600e+01 5.849116600e+01 1.376141241e+02 1.376141241e+02 2.459923522e+01 2.459923522e+01 1.319344952e+02 1.319344952e+02 1.28 5.461613255e+01 5.461613255e+01 1.298918028e+02 1.298918028e+02 2.253033533e+01 2.253033533e+01 1.247671727e+02 1.247671727e+02 1.30 5.094951299e+01 5.094951299e+01 1.225416739e+02 1.225416739e+02 2.058878501e+01 2.058878501e+01 1.179331277e+02 1.179331277e+02 1.32 4.748086600e+01 4.748086600e+01 1.155469856e+02 1.155469856e+02 1.876721560e+01 1.876721560e+01 1.114179113e+02 1.114179113e+02 1.34 4.420026116e+01 4.420026116e+01 1.088917167e+02 1.088917167e+02 1.705868549e+01 1.705868549e+01 1.052076813e+02 1.052076813e+02 1.36 4.109825407e+01 4.109825407e+01 1.025605450e+02 1.025605450e+02 1.545665496e+01 1.545665496e+01 9.928917703e+01 9.928917703e+01 1.38 3.816586263e+01 3.816586263e+01 9.653881725e+01 9.653881725e+01 1.395496247e+01 1.395496247e+01 9.364969544e+01 9.364969544e+01 1.40 3.539454454e+01 3.539454454e+01 9.081252038e+01 9.081252038e+01 1.254780247e+01 1.254780247e+01 8.827706742e+01 8.827706742e+01 1.42 3.277617582e+01 3.277617582e+01 8.536825350e+01 8.536825350e+01 1.122970447e+01 1.122970447e+01 8.315963586e+01 8.315963586e+01 1.44 3.030303049e+01 3.030303049e+01 8.019320172e+01 8.019320172e+01 9.995513381e+00 9.995513381e+00 7.828623424e+01 7.828623424e+01 1.46 2.796776112e+01 2.796776112e+01 7.527511076e+01 7.527511076e+01 8.840371027e+00 8.840371027e+00 7.364616627e+01 7.364616627e+01 1.48 2.576338045e+01 2.576338045e+01 7.060226276e+01 7.060226276e+01 7.759698789e+00 7.759698789e+00 6.922918632e+01 6.922918632e+01 1.50 2.368324382e+01 2.368324382e+01 6.616345317e+01 6.616345317e+01 6.749181258e+00 6.749181258e+00 6.502548068e+01 6.502548068e+01 1.52 2.172103250e+01 2.172103250e+01 6.194796854e+01 6.194796854e+01 5.804750871e+00 5.804750871e+00 6.102564963e+01 6.102564963e+01 1.54 1.987073784e+01 1.987073784e+01 5.794556540e+01 5.794556540e+01 4.922573474e+00 4.922573474e+00 5.722069024e+01 5.722069024e+01 1.56 1.812664616e+01 1.812664616e+01 5.414644993e+01 5.414644993e+01 4.099034731e+00 4.099034731e+00 5.360197987e+01 5.360197987e+01 1.58 1.648332440e+01 1.648332440e+01 5.054125860e+01 5.054125860e+01 3.330727354e+00 3.330727354e+00 5.016126040e+01 5.016126040e+01 1.60 1.493560647e+01 1.493560647e+01 4.712103955e+01 4.712103955e+01 2.614439088e+00 2.614439088e+00 4.689062307e+01 4.689062307e+01 1.62 1.347858029e+01 1.347858029e+01 4.387723493e+01 4.387723493e+01 1.947141409e+00 1.947141409e+00 4.378249400e+01 4.378249400e+01 1.64 1.210757539e+01 1.210757539e+01 4.080166382e+01 4.080166382e+01 1.325978895e+00 1.325978895e+00 4.082962028e+01 4.082962028e+01 1.66 1.081815119e+01 1.081815119e+01 3.788650599e+01 3.788650599e+01 7.482592292e-01 7.482592292e-01 3.802505663e+01 3.802505663e+01 1.68 9.606085826e+00 9.606085826e+00 3.512428635e+01 3.512428635e+01 2.114437950e-01 2.114437950e-01 3.536215264e+01 3.536215264e+01 1.70 8.467365487e+00 8.467365487e+00 3.250786007e+01 3.250786007e+01 -2.868611744e-01 -2.868611744e-01 3.283454056e+01 3.283454056e+01 1.72 7.398174331e+00 7.398174331e+00 3.003039829e+01 3.003039829e+01 -7.489129185e-01 -7.489129185e-01 3.043612349e+01 3.043612349e+01 1.74 6.394884844e+00 6.394884844e+00 2.768537452e+01 2.768537452e+01 -1.176839983e+00 -1.176839983e+00 2.816106423e+01 2.816106423e+01 1.76 5.454048692e+00 5.454048692e+00 2.546655154e+01 2.546655154e+01 -1.572649586e+00 -1.572649586e+00 2.600377442e+01 2.600377442e+01 1.78 4.572388006e+00 4.572388006e+00 2.336796896e+01 2.336796896e+01 -1.938234559e+00 -1.938234559e+00 2.395890423e+01 2.395890423e+01 1.80 3.746787103e+00 3.746787103e+00 2.138393126e+01 2.138393126e+01 -2.275379862e+00 -2.275379862e+00 2.202133250e+01 2.202133250e+01 1.82 2.974284597e+00 2.974284597e+00 1.950899628e+01 1.950899628e+01 -2.585768733e+00 -2.585768733e+00 2.018615714e+01 2.018615714e+01 1.84 2.252065901e+00 2.252065901e+00 1.773796435e+01 1.773796435e+01 -2.870988462e+00 -2.870988462e+00 1.844868614e+01 1.844868614e+01 1.86 1.577456094e+00 1.577456094e+00 1.606586776e+01 1.606586776e+01 -3.132535829e+00 -3.132535829e+00 1.680442874e+01 1.680442874e+01 1.88 9.479131287e-01 9.479131287e-01 1.448796076e+01 1.448796076e+01 -3.371822224e+00 -3.371822224e+00 1.524908714e+01 1.524908714e+01 1.90 3.610213723e-01 3.610213723e-01 1.299970990e+01 1.299970990e+01 -3.590178464e+00 -3.590178464e+00 1.377854842e+01 1.377854842e+01 1.92 -1.855145373e-01 -1.855145373e-01 1.159678491e+01 1.159678491e+01 -3.788859325e+00 -3.788859325e+00 1.238887686e+01 1.238887686e+01 1.94 -6.938755403e-01 -6.938755403e-01 1.027504986e+01 1.027504986e+01 -3.969047813e+00 -3.969047813e+00 1.107630660e+01 1.107630660e+01 1.96 -1.166133719e+00 -1.166133719e+00 9.030554721e+00 9.030554721e+00 -4.131859176e+00 -4.131859176e+00 9.837234512e+00 9.837234512e+00 1.98 -1.604257593e+00 -1.604257593e+00 7.859527354e+00 7.859527354e+00 -4.278344688e+00 -4.278344688e+00 8.668213461e+00 8.668213461e+00 2.00 -2.010117154e+00 -2.010117154e+00 6.758365755e+00 6.758365755e+00 -4.409495203e+00 -4.409495203e+00 7.565945777e+00 7.565945777e+00 2.02 -2.385488661e+00 -2.385488661e+00 5.723630687e+00 5.723630687e+00 -4.526244510e+00 -4.526244510e+00 6.527277036e+00 6.527277036e+00 2.04 -2.732059204e+00 -2.732059204e+00 4.752038600e+00 4.752038600e+00 -4.629472475e+00 -4.629472475e+00 5.549190070e+00 5.549190070e+00 2.06 -3.051431038e+00 -3.051431038e+00 3.840454872e+00 3.840454872e+00 -4.720008017e+00 -4.720008017e+00 4.628799246e+00 4.628799246e+00 2.08 -3.345125720e+00 -3.345125720e+00 2.985887323e+00 2.985887323e+00 -4.798631890e+00 -4.798631890e+00 3.763344959e+00 3.763344959e+00 2.10 -3.614588033e+00 -3.614588033e+00 2.185480021e+00 2.185480021e+00 -4.866079314e+00 -4.866079314e+00 2.950188368e+00 2.950188368e+00 2.12 -3.861189732e+00 -3.861189732e+00 1.436507340e+00 1.436507340e+00 -4.923042440e+00 -4.923042440e+00 2.186806335e+00 2.186806335e+00 2.14 -4.086233098e+00 -4.086233098e+00 7.363682830e-01 7.363682830e-01 -4.970172678e+00 -4.970172678e+00 1.470786586e+00 1.470786586e+00 2.16 -4.290954328e+00 -4.290954328e+00 8.258104059e-02 8.258104059e-02 -5.008082880e+00 -5.008082880e+00 7.998230546e-01 7.998230546e-01 2.18 -4.476526757e+00 -4.476526757e+00 -5.272222146e-01 -5.272222146e-01 -5.037349390e+00 -5.037349390e+00 1.717114326e-01 1.717114326e-01 2.20 -4.644063924e+00 -4.644063924e+00 -1.095300313e+00 -1.095300313e+00 -5.058513982e+00 -5.058513982e+00 -4.156551091e-01 -4.156551091e-01 2.22 -4.794622494e+00 -4.794622494e+00 -1.623807856e+00 -1.623807856e+00 -5.072085667e+00 -5.072085667e+00 -9.642900170e-01 -9.642900170e-01 2.24 -4.929205034e+00 -4.929205034e+00 -2.114799783e+00 -2.114799783e+00 -5.078542402e+00 -5.078542402e+00 -1.476117286e+00 -1.476117286e+00 2.26 -5.048762658e+00 -5.048762658e+00 -2.570235745e+00 -2.570235745e+00 -5.078332690e+00 -5.078332690e+00 -1.952975229e+00 -1.952975229e+00 2.28 -5.154197539e+00 -5.154197539e+00 -2.991984285e+00 -2.991984285e+00 -5.071877080e+00 -5.071877080e+00 -2.396620090e+00 -2.396620090e+00 2.30 -5.246365310e+00 -5.246365310e+00 -3.381826842e+00 -3.381826842e+00 -5.059569580e+00 -5.059569580e+00 -2.808729513e+00 -2.808729513e+00 2.32 -5.326077339e+00 -5.326077339e+00 -3.741461588e+00 -3.741461588e+00 -5.041778976e+00 -5.041778976e+00 -3.190905863e+00 -3.190905863e+00 2.34 -5.394102897e+00 -5.394102897e+00 -4.072507095e+00 -4.072507095e+00 -5.018850080e+00 -5.018850080e+00 -3.544679415e+00 -3.544679415e+00 2.36 -5.451171225e+00 -5.451171225e+00 -4.376505845e+00 -4.376505845e+00 -4.991104886e+00 -4.991104886e+00 -3.871511413e+00 -3.871511413e+00 2.38 -5.497973497e+00 -5.497973497e+00 -4.654927595e+00 -4.654927595e+00 -4.958843667e+00 -4.958843667e+00 -4.172796999e+00 -4.172796999e+00 2.40 -5.535164688e+00 -5.535164688e+00 -4.909172590e+00 -4.909172590e+00 -4.922345999e+00 -4.922345999e+00 -4.449868024e+00 -4.449868024e+00 2.42 -5.563365358e+00 -5.563365358e+00 -5.140574646e+00 -5.140574646e+00 -4.881871723e+00 -4.881871723e+00 -4.703995748e+00 -4.703995748e+00 2.44 -5.583163340e+00 -5.583163340e+00 -5.350404094e+00 -5.350404094e+00 -4.837661851e+00 -4.837661851e+00 -4.936393421e+00 -4.936393421e+00 2.46 -5.595115356e+00 -5.595115356e+00 -5.539870601e+00 -5.539870601e+00 -4.789939422e+00 -4.789939422e+00 -5.148218766e+00 -5.148218766e+00 2.48 -5.599748550e+00 -5.599748550e+00 -5.710125872e+00 -5.710125872e+00 -4.738910314e+00 -4.738910314e+00 -5.340576356e+00 -5.340576356e+00 2.50 -5.597561947e+00 -5.597561947e+00 -5.862266228e+00 -5.862266228e+00 -4.684764010e+00 -4.684764010e+00 -5.514519894e+00 -5.514519894e+00 2.52 -5.589027844e+00 -5.589027844e+00 -5.997335084e+00 -5.997335084e+00 -4.627674346e+00 -4.627674346e+00 -5.671054400e+00 -5.671054400e+00 2.54 -5.574593130e+00 -5.574593130e+00 -6.116325309e+00 -6.116325309e+00 -4.567800228e+00 -4.567800228e+00 -5.811138312e+00 -5.811138312e+00 2.56 -5.554680550e+00 -5.554680550e+00 -6.220181495e+00 -6.220181495e+00 -4.505285517e+00 -4.505285517e+00 -5.935685490e+00 -5.935685490e+00 2.58 -5.529689895e+00 -5.529689895e+00 -6.309802122e+00 -6.309802122e+00 -4.439869312e+00 -4.439869312e+00 -6.045567154e+00 -6.045567154e+00 2.60 -5.499999149e+00 -5.499999149e+00 -6.386041627e+00 -6.386041627e+00 -4.371149105e+00 -4.371149105e+00 -6.141613730e+00 -6.141613730e+00 2.62 -5.465965573e+00 -5.465965573e+00 -6.449712393e+00 -6.449712393e+00 -4.301561068e+00 -4.301561068e+00 -6.224616623e+00 -6.224616623e+00 2.64 -5.427926733e+00 -5.427926733e+00 -6.501586644e+00 -6.501586644e+00 -4.229777663e+00 -4.229777663e+00 -6.295329923e+00 -6.295329923e+00 2.66 -5.386201489e+00 -5.386201489e+00 -6.542398262e+00 -6.542398262e+00 -4.155884039e+00 -4.155884039e+00 -6.354472034e+00 -6.354472034e+00 2.68 -5.341090925e+00 -5.341090925e+00 -6.572844522e+00 -6.572844522e+00 -4.079955967e+00 -4.079955967e+00 -6.402727242e+00 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