# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = CrNiPd2 # 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 6.443879898e+03 6.443879898e+03 1.00 5.914079007e+03 5.914079007e+03 1.02 5.428693401e+03 5.428693401e+03 1.04 4.983270822e+03 4.983270822e+03 1.06 4.573430640e+03 4.573430640e+03 1.08 4.195225186e+03 4.195225186e+03 1.10 3.845404414e+03 3.845404414e+03 1.12 3.521091499e+03 3.521091499e+03 1.14 3.219709599e+03 3.219709599e+03 1.16 2.939015740e+03 2.939015740e+03 1.18 2.677076796e+03 2.677076796e+03 1.20 2.432163699e+03 2.432163699e+03 1.22 2.202739130e+03 2.202739130e+03 1.24 1.987343534e+03 1.987343534e+03 1.26 1.784712652e+03 1.784712652e+03 1.28 1.593802891e+03 1.593802891e+03 1.30 1.413744878e+03 1.413744878e+03 1.32 1.243718099e+03 1.243718099e+03 1.34 1.082958824e+03 1.082958824e+03 1.36 9.311252441e+02 9.311252441e+02 1.38 7.919978402e+02 7.919978402e+02 1.40 6.736234024e+02 6.736234024e+02 1.42 5.731343225e+02 5.731343225e+02 1.44 4.878042019e+02 4.878042019e+02 1.46 4.153434066e+02 4.153434066e+02 1.48 3.538317764e+02 3.538317764e+02 1.50 3.016297540e+02 3.016297540e+02 1.52 2.572932224e+02 2.572932224e+02 1.54 2.195732008e+02 2.195732008e+02 1.56 1.874415954e+02 1.874415954e+02 1.58 1.600819407e+02 1.600819407e+02 1.60 1.368094121e+02 1.368094121e+02 1.62 1.170218984e+02 1.170218984e+02 1.64 1.001789122e+02 1.001789122e+02 1.66 8.581534734e+01 8.581534734e+01 1.68 7.354422725e+01 7.354422725e+01 1.70 6.305045756e+01 6.305045756e+01 1.72 5.406794606e+01 5.406794606e+01 1.74 4.637051556e+01 4.637051556e+01 1.76 3.976671834e+01 3.976671834e+01 1.78 3.409421433e+01 3.409421433e+01 1.80 2.921644962e+01 2.921644962e+01 1.82 2.501741020e+01 2.501741020e+01 1.84 2.139692178e+01 2.139692178e+01 1.86 1.826416089e+01 1.826416089e+01 1.88 1.553875620e+01 1.553875620e+01 1.90 1.315001790e+01 1.315001790e+01 1.92 1.103885354e+01 1.103885354e+01 1.94 9.165809392e+00 9.165809392e+00 1.96 7.500075736e+00 7.500075736e+00 1.98 6.014534390e+00 6.014534390e+00 2.00 4.689497355e+00 4.689497355e+00 2.02 3.517013525e+00 3.517013525e+00 2.04 2.491995624e+00 2.491995624e+00 2.06 1.610813721e+00 1.610813721e+00 2.08 8.706599000e-01 8.706599000e-01 2.10 2.639295703e-01 2.639295703e-01 2.12 -2.334696184e-01 -2.334696184e-01 2.14 -6.481277612e-01 -6.481277612e-01 2.16 -1.006421302e+00 -1.006421302e+00 2.18 -1.332359060e+00 -1.332359060e+00 2.20 -1.632732723e+00 -1.632732723e+00 2.22 -1.905100511e+00 -1.905100511e+00 2.24 -2.146667501e+00 -2.146667501e+00 2.26 -2.354818748e+00 -2.354818748e+00 2.28 -2.530223704e+00 -2.530223704e+00 2.30 -2.677685493e+00 -2.677685493e+00 2.32 -2.802065258e+00 -2.802065258e+00 2.34 -2.908026977e+00 -2.908026977e+00 2.36 -2.999545214e+00 -2.999545214e+00 2.38 -3.079056628e+00 -3.079056628e+00 2.40 -3.147914270e+00 -3.147914270e+00 2.42 -3.206669684e+00 -3.206669684e+00 2.44 -3.255767376e+00 -3.255767376e+00 2.46 -3.295703834e+00 -3.295703834e+00 2.48 -3.327509254e+00 -3.327509254e+00 2.50 -3.352691077e+00 -3.352691077e+00 2.52 -3.372381852e+00 -3.372381852e+00 2.54 -3.387009036e+00 -3.387009036e+00 2.56 -3.396874654e+00 -3.396874654e+00 2.58 -3.402315544e+00 -3.402315544e+00 2.60 -3.403355918e+00 -3.403355918e+00 2.62 -3.399080416e+00 -3.399080416e+00 2.64 -3.389547716e+00 -3.389547716e+00 2.66 -3.375096672e+00 -3.375096672e+00 2.68 -3.355922180e+00 -3.355922180e+00 2.70 -3.332084207e+00 -3.332084207e+00 2.72 -3.303638900e+00 -3.303638900e+00 2.74 -3.270698693e+00 -3.270698693e+00 2.76 -3.233384655e+00 -3.233384655e+00 2.78 -3.191881010e+00 -3.191881010e+00 2.80 -3.146537145e+00 -3.146537145e+00 2.82 -3.097870128e+00 -3.097870128e+00 2.84 -3.046419495e+00 -3.046419495e+00 2.86 -2.992716818e+00 -2.992716818e+00 2.88 -2.937280211e+00 -2.937280211e+00 2.90 -2.880537574e+00 -2.880537574e+00 2.92 -2.822833734e+00 -2.822833734e+00 2.94 -2.764475087e+00 -2.764475087e+00 2.96 -2.705756244e+00 -2.705756244e+00 2.98 -2.646965700e+00 -2.646965700e+00 3.00 -2.588386128e+00 -2.588386128e+00 3.02 -2.530269040e+00 -2.530269040e+00 3.04 -2.472757498e+00 -2.472757498e+00 3.06 -2.415942690e+00 -2.415942690e+00 3.08 -2.359870652e+00 -2.359870652e+00 3.10 -2.304498170e+00 -2.304498170e+00 3.12 -2.249796551e+00 -2.249796551e+00 3.14 -2.195926726e+00 -2.195926726e+00 3.16 -2.143105581e+00 -2.143105581e+00 3.18 -2.091466756e+00 -2.091466756e+00 3.20 -2.041112436e+00 -2.041112436e+00 3.22 -1.992157079e+00 -1.992157079e+00 3.24 -1.944715078e+00 -1.944715078e+00 3.26 -1.898899888e+00 -1.898899888e+00 3.28 -1.854824085e+00 -1.854824085e+00 3.30 -1.812599411e+00 -1.812599411e+00 3.32 -1.772336827e+00 -1.772336827e+00 3.34 -1.734127477e+00 -1.734127477e+00 3.36 -1.697879974e+00 -1.697879974e+00 3.38 -1.663403449e+00 -1.663403449e+00 3.40 -1.630534589e+00 -1.630534589e+00 3.42 -1.599132159e+00 -1.599132159e+00 3.44 -1.569054966e+00 -1.569054966e+00 3.46 -1.540161305e+00 -1.540161305e+00 3.48 -1.512309118e+00 -1.512309118e+00 3.50 -1.485356882e+00 -1.485356882e+00 3.52 -1.459163096e+00 -1.459163096e+00 3.54 -1.433585858e+00 -1.433585858e+00 3.56 -1.408484725e+00 -1.408484725e+00 3.58 -1.383768899e+00 -1.383768899e+00 3.60 -1.359402059e+00 -1.359402059e+00 3.62 -1.335350374e+00 -1.335350374e+00 3.64 -1.311581086e+00 -1.311581086e+00 3.66 -1.288073038e+00 -1.288073038e+00 3.68 -1.264810932e+00 -1.264810932e+00 3.70 -1.241778999e+00 -1.241778999e+00 3.72 -1.218956944e+00 -1.218956944e+00 3.74 -1.196320951e+00 -1.196320951e+00 3.76 -1.173846930e+00 -1.173846930e+00 3.78 -1.151510611e+00 -1.151510611e+00 3.80 -1.129287554e+00 -1.129287554e+00 3.82 -1.107153167e+00 -1.107153167e+00 3.84 -1.085082704e+00 -1.085082704e+00 3.86 -1.063051283e+00 -1.063051283e+00 3.88 -1.041033884e+00 -1.041033884e+00 3.90 -1.019005372e+00 -1.019005372e+00 3.92 -9.969468367e-01 -9.969468367e-01 3.94 -9.748558409e-01 -9.748558409e-01 3.96 -9.527324960e-01 -9.527324960e-01 3.98 -9.305767827e-01 -9.305767827e-01 4.00 -9.083885408e-01 -9.083885408e-01 4.02 -8.861674619e-01 -8.861674619e-01 4.04 -8.639130709e-01 -8.639130709e-01 4.06 -8.416247114e-01 -8.416247114e-01 4.08 -8.193015225e-01 -8.193015225e-01 4.10 -7.969424013e-01 -7.969424013e-01 4.12 -7.745459806e-01 -7.745459806e-01 4.14 -7.521105609e-01 -7.521105609e-01 4.16 -7.296341024e-01 -7.296341024e-01 4.18 -7.071140990e-01 -7.071140990e-01 4.20 -6.845475307e-01 -6.845475307e-01 4.22 -6.619307869e-01 -6.619307869e-01 4.24 -6.392601139e-01 -6.392601139e-01 4.26 -6.165528418e-01 -6.165528418e-01 4.28 -5.938516566e-01 -5.938516566e-01 4.30 -5.711977030e-01 -5.711977030e-01 4.32 -5.486306219e-01 -5.486306219e-01 4.34 -5.261877534e-01 -5.261877534e-01 4.36 -5.038971684e-01 -5.038971684e-01 4.38 -4.817780815e-01 -4.817780815e-01 4.40 -4.598451514e-01 -4.598451514e-01 4.42 -4.381119979e-01 -4.381119979e-01 4.44 -4.165943160e-01 -4.165943160e-01 4.46 -3.953038395e-01 -3.953038395e-01 4.48 -3.742718111e-01 -3.742718111e-01 4.50 -3.534874966e-01 -3.534874966e-01 4.52 -3.330137787e-01 -3.330137787e-01 4.54 -3.125913221e-01 -3.125913221e-01 4.56 -2.924193721e-01 -2.924193721e-01 4.58 -2.733797129e-01 -2.733797129e-01 4.60 -2.562509405e-01 -2.562509405e-01 4.62 -2.398293676e-01 -2.398293676e-01 4.64 -2.221105387e-01 -2.221105387e-01 4.66 -2.022975606e-01 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1.347292717e-03 5.20 1.241667016e-03 1.241667016e-03 5.22 1.109450666e-03 1.109450666e-03 5.24 9.595237285e-04 9.595237285e-04 5.26 8.007662673e-04 8.007662673e-04 5.28 6.420583463e-04 6.420583463e-04 5.30 4.922800295e-04 4.922800295e-04 5.32 3.603114031e-04 3.603114031e-04 5.34 2.530581987e-04 2.530581987e-04 5.36 1.695292230e-04 1.695292230e-04 5.38 1.067589276e-04 1.067589276e-04 5.40 6.178178680e-05 6.178178680e-05 5.42 3.163227484e-05 3.163227484e-05 5.44 1.334486595e-05 1.334486595e-05 5.46 3.954034356e-06 3.954034356e-06 5.48 4.942542948e-07 4.942542948e-07 5.50 4.691142902e-11 4.686004457e-11 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 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