# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Nb2TaZr # 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 nan nan 0.98 1.274734184e+03 1.274734184e+03 1.00 1.199740432e+03 1.199740432e+03 1.02 1.128895017e+03 1.128895017e+03 1.04 1.061979152e+03 1.061979152e+03 1.06 9.987851229e+02 9.987851229e+02 1.08 9.391157515e+02 9.391157515e+02 1.10 8.827838798e+02 8.827838798e+02 1.12 8.296118776e+02 8.296118776e+02 1.14 7.794311760e+02 7.794311760e+02 1.16 7.320818210e+02 7.320818210e+02 1.18 6.874120492e+02 6.874120492e+02 1.20 6.452778843e+02 6.452778843e+02 1.22 6.055427518e+02 6.055427518e+02 1.24 5.680771128e+02 5.680771128e+02 1.26 5.327581156e+02 5.327581156e+02 1.28 4.994692630e+02 4.994692630e+02 1.30 4.681000967e+02 4.681000967e+02 1.32 4.385458962e+02 4.385458962e+02 1.34 4.107073922e+02 4.107073922e+02 1.36 3.844904945e+02 3.844904945e+02 1.38 3.598060323e+02 3.598060323e+02 1.40 3.365695070e+02 3.365695070e+02 1.42 3.147008582e+02 3.147008582e+02 1.44 2.941242391e+02 2.941242391e+02 1.46 2.747678047e+02 2.747678047e+02 1.48 2.565635094e+02 2.565635094e+02 1.50 2.394469138e+02 2.394469138e+02 1.52 2.233570029e+02 2.233570029e+02 1.54 2.082360111e+02 2.082360111e+02 1.56 1.940292567e+02 1.940292567e+02 1.58 1.806849851e+02 1.806849851e+02 1.60 1.681542185e+02 1.681542185e+02 1.62 1.563906136e+02 1.563906136e+02 1.64 1.453503267e+02 1.453503267e+02 1.66 1.349918847e+02 1.349918847e+02 1.68 1.252760629e+02 1.252760629e+02 1.70 1.161657690e+02 1.161657690e+02 1.72 1.076259323e+02 1.076259323e+02 1.74 9.962339904e+01 9.962339904e+01 1.76 9.212683253e+01 9.212683253e+01 1.78 8.510661842e+01 8.510661842e+01 1.80 7.853477482e+01 7.853477482e+01 1.82 7.238486660e+01 7.238486660e+01 1.84 6.663192426e+01 6.663192426e+01 1.86 6.125236688e+01 6.125236688e+01 1.88 5.622392873e+01 5.622392873e+01 1.90 5.152558978e+01 5.152558978e+01 1.92 4.713750974e+01 4.713750974e+01 1.94 4.304096520e+01 4.304096520e+01 1.96 3.921829030e+01 3.921829030e+01 1.98 3.565282014e+01 3.565282014e+01 2.00 3.232883718e+01 3.232883718e+01 2.02 2.923152044e+01 2.923152044e+01 2.04 2.634689719e+01 2.634689719e+01 2.06 2.366179712e+01 2.366179712e+01 2.08 2.116380903e+01 2.116380903e+01 2.10 1.884123947e+01 1.884123947e+01 2.12 1.668307380e+01 1.668307380e+01 2.14 1.467893911e+01 1.467893911e+01 2.16 1.281906900e+01 1.281906900e+01 2.18 1.109427042e+01 1.109427042e+01 2.20 9.495891997e+00 9.495891997e+00 2.22 8.015794127e+00 8.015794127e+00 2.24 6.646320673e+00 6.646320673e+00 2.26 5.380272035e+00 5.380272035e+00 2.28 4.210879723e+00 4.210879723e+00 2.30 3.131782257e+00 3.131782257e+00 2.32 2.137002291e+00 2.137002291e+00 2.34 1.220925016e+00 1.220925016e+00 2.36 3.782776731e-01 3.782776731e-01 2.38 -3.958898546e-01 -3.958898546e-01 2.40 -1.106223367e+00 -1.106223367e+00 2.42 -1.757081737e+00 -1.757081737e+00 2.44 -2.352553354e+00 -2.352553354e+00 2.46 -2.896471651e+00 -2.896471651e+00 2.48 -3.392429849e+00 -3.392429849e+00 2.50 -3.843794858e+00 -3.843794858e+00 2.52 -4.253720434e+00 -4.253720434e+00 2.54 -4.625159640e+00 -4.625159640e+00 2.56 -4.960876595e+00 -4.960876595e+00 2.58 -5.263457592e+00 -5.263457592e+00 2.60 -5.535331101e+00 -5.535331101e+00 2.62 -5.778800469e+00 -5.778800469e+00 2.64 -5.996022564e+00 -5.996022564e+00 2.66 -6.189008577e+00 -6.189008577e+00 2.68 -6.359632972e+00 -6.359632972e+00 2.70 -6.509641953e+00 -6.509641953e+00 2.72 -6.640661422e+00 -6.640661422e+00 2.74 -6.754204486e+00 -6.754204486e+00 2.76 -6.851678542e+00 -6.851678542e+00 2.78 -6.934391940e+00 -6.934391940e+00 2.80 -7.003560266e+00 -7.003560266e+00 2.82 -7.060312260e+00 -7.060312260e+00 2.84 -7.105695382e+00 -7.105695382e+00 2.86 -7.140681062e+00 -7.140681062e+00 2.88 -7.166169435e+00 -7.166169435e+00 2.90 -7.182966043e+00 -7.182966043e+00 2.92 -7.191762005e+00 -7.191762005e+00 2.94 -7.193195162e+00 -7.193195162e+00 2.96 -7.187860592e+00 -7.187860592e+00 2.98 -7.176313546e+00 -7.176313546e+00 3.00 -7.159085045e+00 -7.159085045e+00 3.02 -7.136686969e+00 -7.136686969e+00 3.04 -7.109595552e+00 -7.109595552e+00 3.06 -7.078252333e+00 -7.078252333e+00 3.08 -7.043066383e+00 -7.043066383e+00 3.10 -7.004416406e+00 -7.004416406e+00 3.12 -6.962652707e+00 -6.962652707e+00 3.14 -6.918099056e+00 -6.918099056e+00 3.16 -6.871054433e+00 -6.871054433e+00 3.18 -6.821794675e+00 -6.821794675e+00 3.20 -6.770574022e+00 -6.770574022e+00 3.22 -6.717626569e+00 -6.717626569e+00 3.24 -6.663167634e+00 -6.663167634e+00 3.26 -6.607395041e+00 -6.607395041e+00 3.28 -6.550490325e+00 -6.550490325e+00 3.30 -6.492619863e+00 -6.492619863e+00 3.32 -6.433935937e+00 -6.433935937e+00 3.34 -6.374577730e+00 -6.374577730e+00 3.36 -6.314672257e+00 -6.314672257e+00 3.38 -6.254335246e+00 -6.254335246e+00 3.40 -6.193671953e+00 -6.193671953e+00 3.42 -6.132777932e+00 -6.132777932e+00 3.44 -6.071739755e+00 -6.071739755e+00 3.46 -6.010635687e+00 -6.010635687e+00 3.48 -5.949536310e+00 -5.949536310e+00 3.50 -5.888505115e+00 -5.888505115e+00 3.52 -5.827599053e+00 -5.827599053e+00 3.54 -5.766869046e+00 -5.766869046e+00 3.56 -5.706360468e+00 -5.706360468e+00 3.58 -5.646113591e+00 -5.646113591e+00 3.60 -5.586164002e+00 -5.586164002e+00 3.62 -5.526542992e+00 -5.526542992e+00 3.64 -5.467277919e+00 -5.467277919e+00 3.66 -5.408392541e+00 -5.408392541e+00 3.68 -5.349907333e+00 -5.349907333e+00 3.70 -5.291839776e+00 -5.291839776e+00 3.72 -5.234204627e+00 -5.234204627e+00 3.74 -5.177014171e+00 -5.177014171e+00 3.76 -5.120278451e+00 -5.120278451e+00 3.78 -5.064005486e+00 -5.064005486e+00 3.80 -5.008201469e+00 -5.008201469e+00 3.82 -4.952870950e+00 -4.952870950e+00 3.84 -4.898017010e+00 -4.898017010e+00 3.86 -4.843641413e+00 -4.843641413e+00 3.88 -4.789744753e+00 -4.789744753e+00 3.90 -4.736326590e+00 -4.736326590e+00 3.92 -4.683385566e+00 -4.683385566e+00 3.94 -4.630919526e+00 -4.630919526e+00 3.96 -4.578925611e+00 -4.578925611e+00 3.98 -4.527400363e+00 -4.527400363e+00 4.00 -4.476339802e+00 -4.476339802e+00 4.02 -4.425739510e+00 -4.425739510e+00 4.04 -4.375594703e+00 -4.375594703e+00 4.06 -4.325900292e+00 -4.325900292e+00 4.08 -4.276650946e+00 -4.276650946e+00 4.10 -4.227841143e+00 -4.227841143e+00 4.12 -4.179465220e+00 -4.179465220e+00 4.14 -4.131517415e+00 -4.131517415e+00 4.16 -4.083991905e+00 -4.083991905e+00 4.18 -4.036882843e+00 -4.036882843e+00 4.20 -3.990184387e+00 -3.990184387e+00 4.22 -3.943890728e+00 -3.943890728e+00 4.24 -3.897996113e+00 -3.897996113e+00 4.26 -3.850422511e+00 -3.850422511e+00 4.28 -3.758668745e+00 -3.758668745e+00 4.30 -3.501072268e+00 -3.501072268e+00 4.32 -3.016723942e+00 -3.016723942e+00 4.34 -2.838578305e+00 -2.838578305e+00 4.36 -2.804788783e+00 -2.804788783e+00 4.38 -2.771362436e+00 -2.771362436e+00 4.40 -2.738290590e+00 -2.738290590e+00 4.42 -2.705564846e+00 -2.705564846e+00 4.44 -2.673177078e+00 -2.673177078e+00 4.46 -2.641119435e+00 -2.641119435e+00 4.48 -2.609384340e+00 -2.609384340e+00 4.50 -2.577964488e+00 -2.577964488e+00 4.52 -2.546852846e+00 -2.546852846e+00 4.54 -2.516042645e+00 -2.516042645e+00 4.56 -2.485527383e+00 -2.485527383e+00 4.58 -2.455300813e+00 -2.455300813e+00 4.60 -2.425356944e+00 -2.425356944e+00 4.62 -2.395690033e+00 -2.395690033e+00 4.64 -2.366294581e+00 -2.366294581e+00 4.66 -2.337165324e+00 -2.337165324e+00 4.68 -2.308297231e+00 -2.308297231e+00 4.70 -2.279685494e+00 -2.279685494e+00 4.72 -2.251325523e+00 -2.251325523e+00 4.74 -2.223212940e+00 -2.223212940e+00 4.76 -2.195343567e+00 -2.195343567e+00 4.78 -2.167713429e+00 -2.167713429e+00 4.80 -2.140318736e+00 -2.140318736e+00 4.82 -2.113155882e+00 -2.113155882e+00 4.84 -2.086221438e+00 -2.086221438e+00 4.86 -2.059512142e+00 -2.059512142e+00 4.88 -2.033024896e+00 -2.033024896e+00 4.90 -2.006756754e+00 -2.006756754e+00 4.92 -1.975480528e+00 -1.975480528e+00 4.94 -1.872801067e+00 -1.872801067e+00 4.96 -1.531572405e+00 -1.531572405e+00 4.98 -7.832802499e-01 -7.832802499e-01 5.00 -5.978453193e-22 -5.974207310e-22 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 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