# 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 = NbTa2Zr # 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 1.292664034e+03 1.292664034e+03 1.00 1.216488637e+03 1.216488637e+03 1.02 1.144541908e+03 1.144541908e+03 1.04 1.076599713e+03 1.076599713e+03 1.06 1.012449334e+03 1.012449334e+03 1.08 9.518888978e+02 9.518888978e+02 1.10 8.947268518e+02 8.947268518e+02 1.12 8.407814486e+02 8.407814486e+02 1.14 7.898802651e+02 7.898802651e+02 1.16 7.418597399e+02 7.418597399e+02 1.18 6.965647348e+02 6.965647348e+02 1.20 6.538481170e+02 6.538481170e+02 1.22 6.135703604e+02 6.135703604e+02 1.24 5.755991678e+02 5.755991678e+02 1.26 5.398091100e+02 5.398091100e+02 1.28 5.060812824e+02 5.060812824e+02 1.30 4.743029791e+02 4.743029791e+02 1.32 4.443673818e+02 4.443673818e+02 1.34 4.161732640e+02 4.161732640e+02 1.36 3.896247101e+02 3.896247101e+02 1.38 3.646308475e+02 3.646308475e+02 1.40 3.411055920e+02 3.411055920e+02 1.42 3.189674056e+02 3.189674056e+02 1.44 2.981390663e+02 2.981390663e+02 1.46 2.785474486e+02 2.785474486e+02 1.48 2.601233157e+02 2.601233157e+02 1.50 2.428011206e+02 2.428011206e+02 1.52 2.265188185e+02 2.265188185e+02 1.54 2.112176870e+02 2.112176870e+02 1.56 1.968421559e+02 1.968421559e+02 1.58 1.833396455e+02 1.833396455e+02 1.60 1.706604128e+02 1.706604128e+02 1.62 1.587574045e+02 1.587574045e+02 1.64 1.475861188e+02 1.475861188e+02 1.66 1.371044729e+02 1.371044729e+02 1.68 1.272726774e+02 1.272726774e+02 1.70 1.180531172e+02 1.180531172e+02 1.72 1.094102379e+02 1.094102379e+02 1.74 1.013104385e+02 1.013104385e+02 1.76 9.372196894e+01 9.372196894e+01 1.78 8.661483297e+01 8.661483297e+01 1.80 7.996069600e+01 7.996069600e+01 1.82 7.373279745e+01 7.373279745e+01 1.84 6.790586757e+01 6.790586757e+01 1.86 6.245604862e+01 6.245604862e+01 1.88 5.736081975e+01 5.736081975e+01 1.90 5.259892596e+01 5.259892596e+01 1.92 4.815031059e+01 4.815031059e+01 1.94 4.399605112e+01 4.399605112e+01 1.96 4.011829853e+01 4.011829853e+01 1.98 3.650021950e+01 3.650021950e+01 2.00 3.312594167e+01 3.312594167e+01 2.02 2.998050184e+01 2.998050184e+01 2.04 2.704979659e+01 2.704979659e+01 2.06 2.432053563e+01 2.432053563e+01 2.08 2.178019758e+01 2.178019758e+01 2.10 1.941698789e+01 1.941698789e+01 2.12 1.721979907e+01 1.721979907e+01 2.14 1.517817300e+01 1.517817300e+01 2.16 1.328226509e+01 1.328226509e+01 2.18 1.152281047e+01 1.152281047e+01 2.20 9.891091842e+00 9.891091842e+00 2.22 8.378909014e+00 8.378909014e+00 2.24 6.978550170e+00 6.978550170e+00 2.26 5.682764498e+00 5.682764498e+00 2.28 4.484736364e+00 4.484736364e+00 2.30 3.378060847e+00 3.378060847e+00 2.32 2.356720527e+00 2.356720527e+00 2.34 1.415063573e+00 1.415063573e+00 2.36 5.477829766e-01 5.477829766e-01 2.38 -2.501031287e-01 -2.501031287e-01 2.40 -9.832700276e-01 -9.832700276e-01 2.42 -1.656104037e+00 -1.656104037e+00 2.44 -2.272719152e+00 -2.272719152e+00 2.46 -2.836972760e+00 -2.836972760e+00 2.48 -3.352480551e+00 -3.352480551e+00 2.50 -3.822630579e+00 -3.822630579e+00 2.52 -4.250596556e+00 -4.250596556e+00 2.54 -4.639350441e+00 -4.639350441e+00 2.56 -4.991674307e+00 -4.991674307e+00 2.58 -5.310171737e+00 -5.310171737e+00 2.60 -5.597291377e+00 -5.597291377e+00 2.62 -5.855343946e+00 -5.855343946e+00 2.64 -6.086488910e+00 -6.086488910e+00 2.66 -6.292741434e+00 -6.292741434e+00 2.68 -6.475981212e+00 -6.475981212e+00 2.70 -6.637960830e+00 -6.637960830e+00 2.72 -6.780313618e+00 -6.780313618e+00 2.74 -6.904561068e+00 -6.904561068e+00 2.76 -7.012119830e+00 -7.012119830e+00 2.78 -7.104308285e+00 -7.104308285e+00 2.80 -7.182352753e+00 -7.182352753e+00 2.82 -7.247393338e+00 -7.247393338e+00 2.84 -7.300489420e+00 -7.300489420e+00 2.86 -7.342624836e+00 -7.342624836e+00 2.88 -7.374712562e+00 -7.374712562e+00 2.90 -7.397571346e+00 -7.397571346e+00 2.92 -7.411905832e+00 -7.411905832e+00 2.94 -7.418367647e+00 -7.418367647e+00 2.96 -7.417565872e+00 -7.417565872e+00 2.98 -7.410069608e+00 -7.410069608e+00 3.00 -7.396421327e+00 -7.396421327e+00 3.02 -7.377160682e+00 -7.377160682e+00 3.04 -7.352795382e+00 -7.352795382e+00 3.06 -7.323796245e+00 -7.323796245e+00 3.08 -7.290599592e+00 -7.290599592e+00 3.10 -7.253609439e+00 -7.253609439e+00 3.12 -7.213199633e+00 -7.213199633e+00 3.14 -7.169715819e+00 -7.169715819e+00 3.16 -7.123477302e+00 -7.123477302e+00 3.18 -7.074778795e+00 -7.074778795e+00 3.20 -7.023892067e+00 -7.023892067e+00 3.22 -6.971067485e+00 -6.971067485e+00 3.24 -6.916535467e+00 -6.916535467e+00 3.26 -6.860507851e+00 -6.860507851e+00 3.28 -6.803179170e+00 -6.803179170e+00 3.30 -6.744727857e+00 -6.744727857e+00 3.32 -6.685317374e+00 -6.685317374e+00 3.34 -6.625097266e+00 -6.625097266e+00 3.36 -6.564204160e+00 -6.564204160e+00 3.38 -6.502762686e+00 -6.502762686e+00 3.40 -6.440886354e+00 -6.440886354e+00 3.42 -6.378678368e+00 -6.378678368e+00 3.44 -6.316232387e+00 -6.316232387e+00 3.46 -6.253633242e+00 -6.253633242e+00 3.48 -6.190957601e+00 -6.190957601e+00 3.50 -6.128274595e+00 -6.128274595e+00 3.52 -6.065646402e+00 -6.065646402e+00 3.54 -6.003128787e+00 -6.003128787e+00 3.56 -5.940771616e+00 -5.940771616e+00 3.58 -5.878619325e+00 -5.878619325e+00 3.60 -5.816711363e+00 -5.816711363e+00 3.62 -5.755082606e+00 -5.755082606e+00 3.64 -5.693763735e+00 -5.693763735e+00 3.66 -5.632781600e+00 -5.632781600e+00 3.68 -5.572159543e+00 -5.572159543e+00 3.70 -5.511917712e+00 -5.511917712e+00 3.72 -5.452073344e+00 -5.452073344e+00 3.74 -5.392641033e+00 -5.392641033e+00 3.76 -5.333632971e+00 -5.333632971e+00 3.78 -5.275059183e+00 -5.275059183e+00 3.80 -5.216927729e+00 -5.216927729e+00 3.82 -5.159244906e+00 -5.159244906e+00 3.84 -5.102015425e+00 -5.102015425e+00 3.86 -5.045242577e+00 -5.045242577e+00 3.88 -4.988928387e+00 -4.988928387e+00 3.90 -4.933073752e+00 -4.933073752e+00 3.92 -4.877678575e+00 -4.877678575e+00 3.94 -4.822741879e+00 -4.822741879e+00 3.96 -4.768261921e+00 -4.768261921e+00 3.98 -4.714236287e+00 -4.714236287e+00 4.00 -4.660661985e+00 -4.660661985e+00 4.02 -4.607535531e+00 -4.607535531e+00 4.04 -4.554853020e+00 -4.554853020e+00 4.06 -4.502610197e+00 -4.502610197e+00 4.08 -4.450802521e+00 -4.450802521e+00 4.10 -4.399425217e+00 -4.399425217e+00 4.12 -4.348473333e+00 -4.348473333e+00 4.14 -4.297941780e+00 -4.297941780e+00 4.16 -4.247825378e+00 -4.247825378e+00 4.18 -4.198118887e+00 -4.198118887e+00 4.20 -4.148817047e+00 -4.148817047e+00 4.22 -4.099914601e+00 -4.099914601e+00 4.24 -4.051406320e+00 -4.051406320e+00 4.26 -4.001019131e+00 -4.001019131e+00 4.28 -3.902201375e+00 -3.902201375e+00 4.30 -3.621411533e+00 -3.621411533e+00 4.32 -3.091715269e+00 -3.091715269e+00 4.34 -2.898075009e+00 -2.898075009e+00 4.36 -2.862175911e+00 -2.862175911e+00 4.38 -2.826634719e+00 -2.826634719e+00 4.40 -2.791443659e+00 -2.791443659e+00 4.42 -2.756595177e+00 -2.756595177e+00 4.44 -2.722081944e+00 -2.722081944e+00 4.46 -2.687896855e+00 -2.687896855e+00 4.48 -2.654033033e+00 -2.654033033e+00 4.50 -2.620483824e+00 -2.620483824e+00 4.52 -2.587242799e+00 -2.587242799e+00 4.54 -2.554303753e+00 -2.554303753e+00 4.56 -2.521660697e+00 -2.521660697e+00 4.58 -2.489307862e+00 -2.489307862e+00 4.60 -2.457239691e+00 -2.457239691e+00 4.62 -2.425450835e+00 -2.425450835e+00 4.64 -2.393936150e+00 -2.393936150e+00 4.66 -2.362690692e+00 -2.362690692e+00 4.68 -2.331709711e+00 -2.331709711e+00 4.70 -2.300988649e+00 -2.300988649e+00 4.72 -2.270523128e+00 -2.270523128e+00 4.74 -2.240308952e+00 -2.240308952e+00 4.76 -2.210342097e+00 -2.210342097e+00 4.78 -2.180618705e+00 -2.180618705e+00 4.80 -2.151135083e+00 -2.151135083e+00 4.82 -2.121887691e+00 -2.121887691e+00 4.84 -2.092873139e+00 -2.092873139e+00 4.86 -2.064088183e+00 -2.064088183e+00 4.88 -2.035529719e+00 -2.035529719e+00 4.90 -2.007194775e+00 -2.007194775e+00 4.92 -1.973834980e+00 -1.973834980e+00 4.94 -1.868872407e+00 -1.868872407e+00 4.96 -1.525269193e+00 -1.525269193e+00 4.98 -7.769530160e-01 -7.769530160e-01 5.00 -6.050663705e-22 -6.047537455e-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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