# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Cr # implementation = 2024--Mendelev-M-I--Ni-Al-Cr--LAMMPS--ipr1 # composition = AlCrNi2 # 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 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 5.694980791e+07 5.694980791e+07 1.12 4.656024885e+07 4.656024885e+07 1.14 3.688749161e+07 3.688749161e+07 1.16 2.794819294e+07 2.794819294e+07 1.18 2.090617114e+07 2.090617114e+07 1.20 1.568748252e+07 1.568748252e+07 1.22 1.180665305e+07 1.180665305e+07 1.24 8.911167944e+06 8.911167944e+06 1.26 6.743998295e+06 6.743998295e+06 1.28 5.117010723e+06 5.117010723e+06 1.30 3.891986421e+06 3.891986421e+06 1.32 2.967014749e+06 2.967014749e+06 1.34 2.266696726e+06 2.266696726e+06 1.36 1.735054554e+06 1.735054554e+06 1.38 1.330396457e+06 1.330396457e+06 1.40 1.021573088e+06 1.021573088e+06 1.42 7.852473645e+05 7.852473645e+05 1.44 6.038908107e+05 6.038908107e+05 1.46 4.644382472e+05 4.644382472e+05 1.48 3.572655715e+05 3.572655715e+05 1.50 2.747206139e+05 2.747206139e+05 1.52 2.109784879e+05 2.109784879e+05 1.54 1.616166544e+05 1.616166544e+05 1.56 1.233617103e+05 1.233617103e+05 1.58 9.405263796e+04 9.405263796e+04 1.60 7.164245880e+04 7.164245880e+04 1.62 5.451032750e+04 5.451032750e+04 1.64 4.141822761e+04 4.141822761e+04 1.66 3.141953440e+04 3.141953440e+04 1.68 2.378967830e+04 2.378967830e+04 1.70 1.797363345e+04 1.797363345e+04 1.72 1.354603902e+04 1.354603902e+04 1.74 1.018078984e+04 1.018078984e+04 1.76 7.627821547e+03 7.627821547e+03 1.78 5.695327300e+03 5.695327300e+03 1.80 4.236184620e+03 4.236184620e+03 1.82 3.137563368e+03 3.137563368e+03 1.84 2.313004452e+03 2.313004452e+03 1.86 1.696330782e+03 1.696330782e+03 1.88 1.236939720e+03 1.236939720e+03 1.90 8.961985338e+02 8.961985338e+02 1.92 6.446706170e+02 6.446706170e+02 1.94 4.599810605e+02 4.599810605e+02 1.96 3.251718775e+02 3.251718775e+02 1.98 2.274236804e+02 2.274236804e+02 2.00 1.570717750e+02 1.570717750e+02 2.02 1.068551585e+02 1.068551585e+02 2.04 7.134121393e+01 7.134121393e+01 2.06 4.648488614e+01 4.648488614e+01 2.08 2.928939800e+01 2.928939800e+01 2.10 1.754736224e+01 1.754736224e+01 2.12 9.643720798e+00 9.643720798e+00 2.14 4.406441687e+00 4.406441687e+00 2.16 9.933299558e-01 9.933299558e-01 2.18 -1.193619061e+00 -1.193619061e+00 2.20 -2.572516506e+00 -2.572516506e+00 2.22 -3.431685794e+00 -3.431685794e+00 2.24 -3.965800567e+00 -3.965800567e+00 2.26 -4.302913145e+00 -4.302913145e+00 2.28 -4.524824351e+00 -4.524824351e+00 2.30 -4.681542738e+00 -4.681542738e+00 2.32 -4.801700436e+00 -4.801700436e+00 2.34 -4.900143343e+00 -4.900143343e+00 2.36 -4.983142711e+00 -4.983142711e+00 2.38 -5.051785451e+00 -5.051785451e+00 2.40 -5.104390199e+00 -5.104390199e+00 2.42 -5.140412749e+00 -5.140412749e+00 2.44 -5.162409561e+00 -5.162409561e+00 2.46 -5.173377927e+00 -5.173377927e+00 2.48 -5.175518986e+00 -5.175518986e+00 2.50 -5.170711436e+00 -5.170711436e+00 2.52 -5.160990629e+00 -5.160990629e+00 2.54 -5.149205323e+00 -5.149205323e+00 2.56 -5.138016314e+00 -5.138016314e+00 2.58 -5.129256548e+00 -5.129256548e+00 2.60 -5.123595879e+00 -5.123595879e+00 2.62 -5.120506114e+00 -5.120506114e+00 2.64 -5.118798481e+00 -5.118798481e+00 2.66 -5.116785165e+00 -5.116785165e+00 2.68 -5.112226302e+00 -5.112226302e+00 2.70 -5.102634154e+00 -5.102634154e+00 2.72 -5.085891259e+00 -5.085891259e+00 2.74 -5.060388152e+00 -5.060388152e+00 2.76 -5.025032014e+00 -5.025032014e+00 2.78 -4.979370894e+00 -4.979370894e+00 2.80 -4.923733692e+00 -4.923733692e+00 2.82 -4.859324715e+00 -4.859324715e+00 2.84 -4.787862701e+00 -4.787862701e+00 2.86 -4.711102944e+00 -4.711102944e+00 2.88 -4.630790207e+00 -4.630790207e+00 2.90 -4.548615186e+00 -4.548615186e+00 2.92 -4.466098388e+00 -4.466098388e+00 2.94 -4.384498744e+00 -4.384498744e+00 2.96 -4.304769521e+00 -4.304769521e+00 2.98 -4.227638769e+00 -4.227638769e+00 3.00 -4.153761003e+00 -4.153761003e+00 3.02 -4.083833866e+00 -4.083833866e+00 3.04 -4.018275344e+00 -4.018275344e+00 3.06 -3.956688462e+00 -3.956688462e+00 3.08 -3.897962824e+00 -3.897962824e+00 3.10 -3.840492004e+00 -3.840492004e+00 3.12 -3.782383125e+00 -3.782383125e+00 3.14 -3.721859132e+00 -3.721859132e+00 3.16 -3.657910364e+00 -3.657910364e+00 3.18 -3.590248345e+00 -3.590248345e+00 3.20 -3.519104708e+00 -3.519104708e+00 3.22 -3.445115566e+00 -3.445115566e+00 3.24 -3.369231735e+00 -3.369231735e+00 3.26 -3.292580583e+00 -3.292580583e+00 3.28 -3.216187850e+00 -3.216187850e+00 3.30 -3.140918648e+00 -3.140918648e+00 3.32 -3.067518801e+00 -3.067518801e+00 3.34 -2.996632051e+00 -2.996632051e+00 3.36 -2.928786791e+00 -2.928786791e+00 3.38 -2.864348193e+00 -2.864348193e+00 3.40 -2.803432208e+00 -2.803432208e+00 3.42 -2.745844467e+00 -2.745844467e+00 3.44 -2.691247897e+00 -2.691247897e+00 3.46 -2.639287893e+00 -2.639287893e+00 3.48 -2.589610516e+00 -2.589610516e+00 3.50 -2.541875999e+00 -2.541875999e+00 3.52 -2.495771354e+00 -2.495771354e+00 3.54 -2.451021193e+00 -2.451021193e+00 3.56 -2.407395849e+00 -2.407395849e+00 3.58 -2.364715735e+00 -2.364715735e+00 3.60 -2.322850803e+00 -2.322850803e+00 3.62 -2.281713886e+00 -2.281713886e+00 3.64 -2.241246581e+00 -2.241246581e+00 3.66 -2.201396261e+00 -2.201396261e+00 3.68 -2.162082729e+00 -2.162082729e+00 3.70 -2.123168363e+00 -2.123168363e+00 3.72 -2.084493883e+00 -2.084493883e+00 3.74 -2.045909824e+00 -2.045909824e+00 3.76 -2.007279612e+00 -2.007279612e+00 3.78 -1.968481383e+00 -1.968481383e+00 3.80 -1.929409686e+00 -1.929409686e+00 3.82 -1.889977046e+00 -1.889977046e+00 3.84 -1.850115323e+00 -1.850115323e+00 3.86 -1.809776831e+00 -1.809776831e+00 3.88 -1.768935160e+00 -1.768935160e+00 3.90 -1.727585652e+00 -1.727585652e+00 3.92 -1.685745463e+00 -1.685745463e+00 3.94 -1.643453154e+00 -1.643453154e+00 3.96 -1.600767745e+00 -1.600767745e+00 3.98 -1.557767160e+00 -1.557767160e+00 4.00 -1.514546249e+00 -1.514546249e+00 4.02 -1.471217173e+00 -1.471217173e+00 4.04 -1.427910508e+00 -1.427910508e+00 4.06 -1.384773577e+00 -1.384773577e+00 4.08 -1.341967922e+00 -1.341967922e+00 4.10 -1.299666125e+00 -1.299666125e+00 4.12 -1.258047910e+00 -1.258047910e+00 4.14 -1.217295485e+00 -1.217295485e+00 4.16 -1.177588027e+00 -1.177588027e+00 4.18 -1.139096292e+00 -1.139096292e+00 4.20 -1.101981952e+00 -1.101981952e+00 4.22 -1.066391939e+00 -1.066391939e+00 4.24 -1.032446146e+00 -1.032446146e+00 4.26 -1.000223809e+00 -1.000223809e+00 4.28 -9.697488165e-01 -9.697488165e-01 4.30 -9.409738028e-01 -9.409738028e-01 4.32 -9.137629162e-01 -9.137629162e-01 4.34 -8.878736822e-01 -8.878736822e-01 4.36 -8.629802723e-01 -8.629802723e-01 4.38 -8.387885387e-01 -8.387885387e-01 4.40 -8.150677674e-01 -8.150677674e-01 4.42 -7.916407431e-01 -7.916407431e-01 4.44 -7.683745575e-01 -7.683745575e-01 4.46 -7.451727547e-01 -7.451727547e-01 4.48 -7.219686757e-01 -7.219686757e-01 4.50 -6.987197412e-01 -6.987197412e-01 4.52 -6.754028884e-01 -6.754028884e-01 4.54 -6.520111570e-01 -6.520111570e-01 4.56 -6.285503438e-01 -6.285503438e-01 4.58 -6.050376541e-01 -6.050376541e-01 4.60 -5.814996163e-01 -5.814996163e-01 4.62 -5.579721872e-01 -5.579721872e-01 4.64 -5.344995403e-01 -5.344995403e-01 4.66 -5.111360786e-01 -5.111360786e-01 4.68 -4.879444851e-01 -4.879444851e-01 4.70 -4.650007803e-01 -4.650007803e-01 4.72 -4.423914676e-01 -4.423914676e-01 4.74 -4.202179472e-01 -4.202179472e-01 4.76 -3.986008630e-01 -3.986008630e-01 4.78 -3.776737045e-01 -3.776737045e-01 4.80 -3.575928443e-01 -3.575928443e-01 4.82 -3.385402260e-01 -3.385402260e-01 4.84 -3.206766740e-01 -3.206766740e-01 4.86 -3.040479176e-01 -3.040479176e-01 4.88 -2.887574933e-01 -2.887574933e-01 4.90 -2.748886470e-01 -2.748886470e-01 4.92 -2.624744267e-01 -2.624744267e-01 4.94 -2.515072960e-01 -2.515072960e-01 4.96 -2.419829544e-01 -2.419829544e-01 4.98 -2.336949516e-01 -2.336949516e-01 5.00 -2.264195621e-01 -2.264195621e-01 5.02 -2.199778647e-01 -2.199778647e-01 5.04 -2.142128242e-01 -2.142128242e-01 5.06 -2.089745764e-01 -2.089745764e-01 5.08 -2.041398563e-01 -2.041398563e-01 5.10 -1.995827941e-01 -1.995827941e-01 5.12 -1.950960479e-01 -1.950960479e-01 5.14 -1.905822747e-01 -1.905822747e-01 5.16 -1.861081246e-01 -1.861081246e-01 5.18 -1.816936243e-01 -1.816936243e-01 5.20 -1.773247385e-01 -1.773247385e-01 5.22 -1.730590204e-01 -1.730590204e-01 5.24 -1.687222130e-01 -1.687222130e-01 5.26 -1.638954382e-01 -1.638954382e-01 5.28 -1.584035902e-01 -1.584035902e-01 5.30 -1.521914256e-01 -1.521914256e-01 5.32 -1.452541688e-01 -1.452541688e-01 5.34 -1.376530734e-01 -1.376530734e-01 5.36 -1.294158533e-01 -1.294158533e-01 5.38 -1.204078736e-01 -1.204078736e-01 5.40 -1.107174654e-01 -1.107174654e-01 5.42 -1.004806488e-01 -1.004806488e-01 5.44 -8.983538409e-02 -8.983538409e-02 5.46 -7.891870263e-02 -7.891870263e-02 5.48 -6.785457975e-02 -6.785457975e-02 5.50 -5.679242829e-02 -5.679242829e-02 5.52 -4.593353811e-02 -4.593353811e-02 5.54 -3.543552847e-02 -3.543552847e-02 5.56 -2.541819828e-02 -2.541819828e-02 5.58 -1.597187854e-02 -1.597187854e-02 5.60 -7.163767903e-03 -7.163767903e-03 5.62 9.573274448e-04 9.573274448e-04 5.64 8.357499192e-03 8.357499192e-03 5.66 1.501519751e-02 1.501519751e-02 5.68 2.091940822e-02 2.091940822e-02 5.70 2.606835161e-02 2.606835161e-02 5.72 3.046854519e-02 3.046854519e-02 5.74 3.413410365e-02 3.413410365e-02 5.76 3.708617584e-02 3.708617584e-02 5.78 3.935244040e-02 3.935244040e-02 5.80 4.096660033e-02 4.096660033e-02 5.82 4.196783165e-02 4.196783165e-02 5.84 4.240015456e-02 4.240015456e-02 5.86 4.231170558e-02 4.231170558e-02 5.88 4.175389805e-02 4.175389805e-02 5.90 4.078046567e-02 4.078046567e-02 5.92 3.944638934e-02 3.944638934e-02 5.94 3.780671295e-02 3.780671295e-02 5.96 3.591525752e-02 3.591525752e-02 5.98 3.382324671e-02 3.382324671e-02 6.00 3.157785965e-02 3.157785965e-02