# 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 = NbTa2Ti # 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 1.012448153e+03 1.012448153e+03 1.00 9.527588380e+02 9.527588380e+02 1.02 8.963798492e+02 8.963798492e+02 1.04 8.431355013e+02 8.431355013e+02 1.06 7.928590939e+02 7.928590939e+02 1.08 7.453924672e+02 7.453924672e+02 1.10 7.005855781e+02 7.005855781e+02 1.12 6.582960968e+02 6.582960968e+02 1.14 6.183890239e+02 6.183890239e+02 1.16 5.807363244e+02 5.807363244e+02 1.18 5.452165807e+02 5.452165807e+02 1.20 5.117146625e+02 5.117146625e+02 1.22 4.801214109e+02 4.801214109e+02 1.24 4.503333403e+02 4.503333403e+02 1.26 4.222523536e+02 4.222523536e+02 1.28 3.957854701e+02 3.957854701e+02 1.30 3.708445695e+02 3.708445695e+02 1.32 3.473461456e+02 3.473461456e+02 1.34 3.252110737e+02 3.252110737e+02 1.36 3.043643890e+02 3.043643890e+02 1.38 2.847350752e+02 2.847350752e+02 1.40 2.662558647e+02 2.662558647e+02 1.42 2.488630478e+02 2.488630478e+02 1.44 2.324962910e+02 2.324962910e+02 1.46 2.170984656e+02 2.170984656e+02 1.48 2.026154830e+02 2.026154830e+02 1.50 1.889961395e+02 1.889961395e+02 1.52 1.761919682e+02 1.761919682e+02 1.54 1.641570985e+02 1.641570985e+02 1.56 1.528481223e+02 1.528481223e+02 1.58 1.422239669e+02 1.422239669e+02 1.60 1.322457745e+02 1.322457745e+02 1.62 1.228767874e+02 1.228767874e+02 1.64 1.140822395e+02 1.140822395e+02 1.66 1.058292520e+02 1.058292520e+02 1.68 9.808673588e+01 9.808673588e+01 1.70 9.082529815e+01 9.082529815e+01 1.72 8.401715327e+01 8.401715327e+01 1.74 7.763603905e+01 7.763603905e+01 1.76 7.165713662e+01 7.165713662e+01 1.78 6.605699446e+01 6.605699446e+01 1.80 6.081345655e+01 6.081345655e+01 1.82 5.590559374e+01 5.590559374e+01 1.84 5.131363893e+01 5.131363893e+01 1.86 4.701892548e+01 4.701892548e+01 1.88 4.300382861e+01 4.300382861e+01 1.90 3.925171000e+01 3.925171000e+01 1.92 3.574686514e+01 3.574686514e+01 1.94 3.247447326e+01 3.247447326e+01 1.96 2.942055006e+01 2.942055006e+01 1.98 2.657190272e+01 2.657190272e+01 2.00 2.391608719e+01 2.391608719e+01 2.02 2.144136790e+01 2.144136790e+01 2.04 1.913667928e+01 1.913667928e+01 2.06 1.699158945e+01 1.699158945e+01 2.08 1.499626583e+01 1.499626583e+01 2.10 1.314144235e+01 1.314144235e+01 2.12 1.141838854e+01 1.141838854e+01 2.14 9.818880209e+00 9.818880209e+00 2.16 8.335171562e+00 8.335171562e+00 2.18 6.959968917e+00 6.959968917e+00 2.20 5.686405701e+00 5.686405701e+00 2.22 4.508018793e+00 4.508018793e+00 2.24 3.418726161e+00 3.418726161e+00 2.26 2.412805608e+00 2.412805608e+00 2.28 1.484874695e+00 1.484874695e+00 2.30 6.298717363e-01 6.298717363e-01 2.32 -1.569622393e-01 -1.569622393e-01 2.34 -8.801005106e-01 -8.801005106e-01 2.36 -1.543746799e+00 -1.543746799e+00 2.38 -2.151850557e+00 -2.151850557e+00 2.40 -2.708121383e+00 -2.708121383e+00 2.42 -3.216042712e+00 -3.216042712e+00 2.44 -3.678884734e+00 -3.678884734e+00 2.46 -4.099725677e+00 -4.099725677e+00 2.48 -4.481506992e+00 -4.481506992e+00 2.50 -4.827002040e+00 -4.827002040e+00 2.52 -5.138804327e+00 -5.138804327e+00 2.54 -5.419338391e+00 -5.419338391e+00 2.56 -5.670870077e+00 -5.670870077e+00 2.58 -5.895516238e+00 -5.895516238e+00 2.60 -6.095253884e+00 -6.095253884e+00 2.62 -6.271928777e+00 -6.271928777e+00 2.64 -6.427263554e+00 -6.427263554e+00 2.66 -6.562865371e+00 -6.562865371e+00 2.68 -6.680233084e+00 -6.680233084e+00 2.70 -6.780764037e+00 -6.780764037e+00 2.72 -6.865760433e+00 -6.865760433e+00 2.74 -6.936435333e+00 -6.936435333e+00 2.76 -6.993918310e+00 -6.993918310e+00 2.78 -7.039260753e+00 -7.039260753e+00 2.80 -7.073440868e+00 -7.073440868e+00 2.82 -7.097368384e+00 -7.097368384e+00 2.84 -7.111880231e+00 -7.111880231e+00 2.86 -7.117721704e+00 -7.117721704e+00 2.88 -7.115579489e+00 -7.115579489e+00 2.90 -7.106065812e+00 -7.106065812e+00 2.92 -7.089697165e+00 -7.089697165e+00 2.94 -7.066954104e+00 -7.066954104e+00 2.96 -7.038290494e+00 -7.038290494e+00 2.98 -7.004134932e+00 -7.004134932e+00 3.00 -6.964892094e+00 -6.964892094e+00 3.02 -6.920944007e+00 -6.920944007e+00 3.04 -6.872651247e+00 -6.872651247e+00 3.06 -6.820354093e+00 -6.820354093e+00 3.08 -6.764373639e+00 -6.764373639e+00 3.10 -6.705012723e+00 -6.705012723e+00 3.12 -6.642556971e+00 -6.642556971e+00 3.14 -6.577275694e+00 -6.577275694e+00 3.16 -6.509422752e+00 -6.509422752e+00 3.18 -6.439237377e+00 -6.439237377e+00 3.20 -6.366944949e+00 -6.366944949e+00 3.22 -6.292757735e+00 -6.292757735e+00 3.24 -6.216875580e+00 -6.216875580e+00 3.26 -6.139486571e+00 -6.139486571e+00 3.28 -6.060767664e+00 -6.060767664e+00 3.30 -5.980885268e+00 -5.980885268e+00 3.32 -5.899995814e+00 -5.899995814e+00 3.34 -5.818246280e+00 -5.818246280e+00 3.36 -5.735774697e+00 -5.735774697e+00 3.38 -5.652710622e+00 -5.652710622e+00 3.40 -5.569175592e+00 -5.569175592e+00 3.42 -5.485283551e+00 -5.485283551e+00 3.44 -5.401141252e+00 -5.401141252e+00 3.46 -5.316848646e+00 -5.316848646e+00 3.48 -5.232499239e+00 -5.232499239e+00 3.50 -5.148180441e+00 -5.148180441e+00 3.52 -5.063973891e+00 -5.063973891e+00 3.54 -4.979955767e+00 -4.979955767e+00 3.56 -4.896197077e+00 -4.896197077e+00 3.58 -4.812763940e+00 -4.812763940e+00 3.60 -4.729717845e+00 -4.729717845e+00 3.62 -4.647115907e+00 -4.647115907e+00 3.64 -4.565011099e+00 -4.565011099e+00 3.66 -4.483452475e+00 -4.483452475e+00 3.68 -4.402485388e+00 -4.402485388e+00 3.70 -4.322151691e+00 -4.322151691e+00 3.72 -4.242489921e+00 -4.242489921e+00 3.74 -4.163535492e+00 -4.163535492e+00 3.76 -4.085320858e+00 -4.085320858e+00 3.78 -4.007875679e+00 -4.007875679e+00 3.80 -3.931226979e+00 -3.931226979e+00 3.82 -3.855399288e+00 -3.855399288e+00 3.84 -3.780414784e+00 -3.780414784e+00 3.86 -3.706293426e+00 -3.706293426e+00 3.88 -3.633053077e+00 -3.633053077e+00 3.90 -3.560709626e+00 -3.560709626e+00 3.92 -3.489277099e+00 -3.489277099e+00 3.94 -3.418767767e+00 -3.418767767e+00 3.96 -3.349192245e+00 -3.349192245e+00 3.98 -3.280559596e+00 -3.280559596e+00 4.00 -3.212877415e+00 -3.212877415e+00 4.02 -3.146151919e+00 -3.146151919e+00 4.04 -3.080388030e+00 -3.080388030e+00 4.06 -3.015589455e+00 -3.015589455e+00 4.08 -2.951758758e+00 -2.951758758e+00 4.10 -2.888897430e+00 -2.888897430e+00 4.12 -2.827005961e+00 -2.827005961e+00 4.14 -2.766083897e+00 -2.766083897e+00 4.16 -2.706129909e+00 -2.706129909e+00 4.18 -2.647141844e+00 -2.647141844e+00 4.20 -2.589116781e+00 -2.589116781e+00 4.22 -2.532051085e+00 -2.532051085e+00 4.24 -2.475940457e+00 -2.475940457e+00 4.26 -2.419187643e+00 -2.419187643e+00 4.28 -2.329378396e+00 -2.329378396e+00 4.30 -2.116147929e+00 -2.116147929e+00 4.32 -1.745797534e+00 -1.745797534e+00 4.34 -1.604523429e+00 -1.604523429e+00 4.36 -1.564253609e+00 -1.564253609e+00 4.38 -1.524815699e+00 -1.524815699e+00 4.40 -1.486199149e+00 -1.486199149e+00 4.42 -1.448393201e+00 -1.448393201e+00 4.44 -1.411386912e+00 -1.411386912e+00 4.46 -1.375169176e+00 -1.375169176e+00 4.48 -1.339728751e+00 -1.339728751e+00 4.50 -1.305054277e+00 -1.305054277e+00 4.52 -1.271134293e+00 -1.271134293e+00 4.54 -1.237957259e+00 -1.237957259e+00 4.56 -1.205511573e+00 -1.205511573e+00 4.58 -1.173785586e+00 -1.173785586e+00 4.60 -1.142767618e+00 -1.142767618e+00 4.62 -1.112445972e+00 -1.112445972e+00 4.64 -1.082808951e+00 -1.082808951e+00 4.66 -1.053844863e+00 -1.053844863e+00 4.68 -1.025542044e+00 -1.025542044e+00 4.70 -9.978888576e-01 -9.978888576e-01 4.72 -9.708737150e-01 -9.708737150e-01 4.74 -9.444850795e-01 -9.444850795e-01 4.76 -9.187114775e-01 -9.187114775e-01 4.78 -8.935415069e-01 -8.935415069e-01 4.80 -8.689638449e-01 -8.689638449e-01 4.82 -8.449672558e-01 -8.449672558e-01 4.84 -8.215405977e-01 -8.215405977e-01 4.86 -7.986728289e-01 -7.986728289e-01 4.88 -7.763530142e-01 -7.763530142e-01 4.90 -7.545703299e-01 -7.545703299e-01 4.92 -7.317529908e-01 -7.317529908e-01 4.94 -6.883635770e-01 -6.883635770e-01 4.96 -5.737622398e-01 -5.737622398e-01 4.98 -3.184760107e-01 -3.184760107e-01 5.00 -3.949412518e-22 -3.947606473e-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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