# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Co2CrTi # 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 2024-03-01 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 -2.586114404e+02 -2.586114404e+02 1.04 -2.447958844e+02 -2.447958844e+02 1.06 -2.322355780e+02 -2.322355780e+02 1.08 -2.208049200e+02 -2.208049200e+02 1.10 -2.103869319e+02 -2.103869319e+02 1.12 -2.006995293e+02 -2.006995293e+02 1.14 -1.914344802e+02 -1.914344802e+02 1.16 -1.825397215e+02 -1.825397215e+02 1.18 -1.741022576e+02 -1.741022576e+02 1.20 -1.661394603e+02 -1.661394603e+02 1.22 -1.587552356e+02 -1.587552356e+02 1.24 -1.520093769e+02 -1.520093769e+02 1.26 -1.456871512e+02 -1.456871512e+02 1.28 -1.394361851e+02 -1.394361851e+02 1.30 -1.332088793e+02 -1.332088793e+02 1.32 -1.272273825e+02 -1.272273825e+02 1.34 -1.216213504e+02 -1.216213504e+02 1.36 -1.163360867e+02 -1.163360867e+02 1.38 -1.113037782e+02 -1.113037782e+02 1.40 -1.065044675e+02 -1.065044675e+02 1.42 -1.019491410e+02 -1.019491410e+02 1.44 -9.764280544e+01 -9.764280544e+01 1.46 -9.349678973e+01 -9.349678973e+01 1.48 -8.936651565e+01 -8.936651565e+01 1.50 -8.512559797e+01 -8.512559797e+01 1.52 -8.073920574e+01 -8.073920574e+01 1.54 -7.626370212e+01 -7.626370212e+01 1.56 -7.178566714e+01 -7.178566714e+01 1.58 -6.736832606e+01 -6.736832606e+01 1.60 -6.305247556e+01 -6.305247556e+01 1.62 -5.885216644e+01 -5.885216644e+01 1.64 -5.473609717e+01 -5.473609717e+01 1.66 -5.064617594e+01 -5.064617594e+01 1.68 -4.652761333e+01 -4.652761333e+01 1.70 -4.237657524e+01 -4.237657524e+01 1.72 -3.823625241e+01 -3.823625241e+01 1.74 -3.415712048e+01 -3.415712048e+01 1.76 -3.020251869e+01 -3.020251869e+01 1.78 -2.643056528e+01 -2.643056528e+01 1.80 -2.289026121e+01 -2.289026121e+01 1.82 -1.962409233e+01 -1.962409233e+01 1.84 -1.665582982e+01 -1.665582982e+01 1.86 -1.397723586e+01 -1.397723586e+01 1.88 -1.154156032e+01 -1.154156032e+01 1.90 -9.282985182e+00 -9.282985182e+00 1.92 -7.140824379e+00 -7.140824379e+00 1.94 -5.169916119e+00 -5.169916119e+00 1.96 -3.537700139e+00 -3.537700139e+00 1.98 -2.379536708e+00 -2.379536708e+00 2.00 -1.612566013e+00 -1.612566013e+00 2.02 -1.159119417e+00 -1.159119417e+00 2.04 -9.426827139e-01 -9.426827139e-01 2.06 -8.928101519e-01 -8.928101519e-01 2.08 -9.568825456e-01 -9.568825456e-01 2.10 -1.101770451e+00 -1.101770451e+00 2.12 -1.308117958e+00 -1.308117958e+00 2.14 -1.563312197e+00 -1.563312197e+00 2.16 -1.855200717e+00 -1.855200717e+00 2.18 -2.168401520e+00 -2.168401520e+00 2.20 -2.482640010e+00 -2.482640010e+00 2.22 -2.778880306e+00 -2.778880306e+00 2.24 -3.044760171e+00 -3.044760171e+00 2.26 -3.273622508e+00 -3.273622508e+00 2.28 -3.464743201e+00 -3.464743201e+00 2.30 -3.618792478e+00 -3.618792478e+00 2.32 -3.736984365e+00 -3.736984365e+00 2.34 -3.825037455e+00 -3.825037455e+00 2.36 -3.892113951e+00 -3.892113951e+00 2.38 -3.947173890e+00 -3.947173890e+00 2.40 -3.998435301e+00 -3.998435301e+00 2.42 -4.050818835e+00 -4.050818835e+00 2.44 -4.102716813e+00 -4.102716813e+00 2.46 -4.151697034e+00 -4.151697034e+00 2.48 -4.195857675e+00 -4.195857675e+00 2.50 -4.233741197e+00 -4.233741197e+00 2.52 -4.264407228e+00 -4.264407228e+00 2.54 -4.287627107e+00 -4.287627107e+00 2.56 -4.302987972e+00 -4.302987972e+00 2.58 -4.309906576e+00 -4.309906576e+00 2.60 -4.308283625e+00 -4.308283625e+00 2.62 -4.298675799e+00 -4.298675799e+00 2.64 -4.281685811e+00 -4.281685811e+00 2.66 -4.257858937e+00 -4.257858937e+00 2.68 -4.227603122e+00 -4.227603122e+00 2.70 -4.191271228e+00 -4.191271228e+00 2.72 -4.149233109e+00 -4.149233109e+00 2.74 -4.101885995e+00 -4.101885995e+00 2.76 -4.049778193e+00 -4.049778193e+00 2.78 -3.993770296e+00 -3.993770296e+00 2.80 -3.935025886e+00 -3.935025886e+00 2.82 -3.874750464e+00 -3.874750464e+00 2.84 -3.813950958e+00 -3.813950958e+00 2.86 -3.753232156e+00 -3.753232156e+00 2.88 -3.692644413e+00 -3.692644413e+00 2.90 -3.631853916e+00 -3.631853916e+00 2.92 -3.570480110e+00 -3.570480110e+00 2.94 -3.508012853e+00 -3.508012853e+00 2.96 -3.444012964e+00 -3.444012964e+00 2.98 -3.378302562e+00 -3.378302562e+00 3.00 -3.310973048e+00 -3.310973048e+00 3.02 -3.242321978e+00 -3.242321978e+00 3.04 -3.172767238e+00 -3.172767238e+00 3.06 -3.102665256e+00 -3.102665256e+00 3.08 -3.032081521e+00 -3.032081521e+00 3.10 -2.960739805e+00 -2.960739805e+00 3.12 -2.888390254e+00 -2.888390254e+00 3.14 -2.814888340e+00 -2.814888340e+00 3.16 -2.740165551e+00 -2.740165551e+00 3.18 -2.664222314e+00 -2.664222314e+00 3.20 -2.587193686e+00 -2.587193686e+00 3.22 -2.509226275e+00 -2.509226275e+00 3.24 -2.430484410e+00 -2.430484410e+00 3.26 -2.351224130e+00 -2.351224130e+00 3.28 -2.271898918e+00 -2.271898918e+00 3.30 -2.193136014e+00 -2.193136014e+00 3.32 -2.115547997e+00 -2.115547997e+00 3.34 -2.039667882e+00 -2.039667882e+00 3.36 -1.965897716e+00 -1.965897716e+00 3.38 -1.894476207e+00 -1.894476207e+00 3.40 -1.825497281e+00 -1.825497281e+00 3.42 -1.758988409e+00 -1.758988409e+00 3.44 -1.694904669e+00 -1.694904669e+00 3.46 -1.633137668e+00 -1.633137668e+00 3.48 -1.573557748e+00 -1.573557748e+00 3.50 -1.516086385e+00 -1.516086385e+00 3.52 -1.460690987e+00 -1.460690987e+00 3.54 -1.407365800e+00 -1.407365800e+00 3.56 -1.356121896e+00 -1.356121896e+00 3.58 -1.306955125e+00 -1.306955125e+00 3.60 -1.259815145e+00 -1.259815145e+00 3.62 -1.214638547e+00 -1.214638547e+00 3.64 -1.171354580e+00 -1.171354580e+00 3.66 -1.129902232e+00 -1.129902232e+00 3.68 -1.090224616e+00 -1.090224616e+00 3.70 -1.052260739e+00 -1.052260739e+00 3.72 -1.015917696e+00 -1.015917696e+00 3.74 -9.810514671e-01 -9.810514671e-01 3.76 -9.475109041e-01 -9.475109041e-01 3.78 -9.151445902e-01 -9.151445902e-01 3.80 -8.838007513e-01 -8.838007513e-01 3.82 -8.533273483e-01 -8.533273483e-01 3.84 -8.235720555e-01 -8.235720555e-01 3.86 -7.943873153e-01 -7.943873153e-01 3.88 -7.656724529e-01 -7.656724529e-01 3.90 -7.373543138e-01 -7.373543138e-01 3.92 -7.093644821e-01 -7.093644821e-01 3.94 -6.816409650e-01 -6.816409650e-01 3.96 -6.541316116e-01 -6.541316116e-01 3.98 -6.267927903e-01 -6.267927903e-01 4.00 -5.995890543e-01 -5.995890543e-01 4.02 -5.724985009e-01 -5.724985009e-01 4.04 -5.455223224e-01 -5.455223224e-01 4.06 -5.186723376e-01 -5.186723376e-01 4.08 -4.919738913e-01 -4.919738913e-01 4.10 -4.654669253e-01 -4.654669253e-01 4.12 -4.391989054e-01 -4.391989054e-01 4.14 -4.132141990e-01 -4.132141990e-01 4.16 -3.875467631e-01 -3.875467631e-01 4.18 -3.622351282e-01 -3.622351282e-01 4.20 -3.373310222e-01 -3.373310222e-01 4.22 -3.129332534e-01 -3.129332534e-01 4.24 -2.891585520e-01 -2.891585520e-01 4.26 -2.661266304e-01 -2.661266304e-01 4.28 -2.439485744e-01 -2.439485744e-01 4.30 -2.230898391e-01 -2.230898391e-01 4.32 -2.057410637e-01 -2.057410637e-01 4.34 -1.934756504e-01 -1.934756504e-01 4.36 -1.866891270e-01 -1.866891270e-01 4.38 -1.849017013e-01 -1.849017013e-01 4.40 -1.870209568e-01 -1.870209568e-01 4.42 -1.915912304e-01 -1.915912304e-01 4.44 -1.970150859e-01 -1.970150859e-01 4.46 -2.017446954e-01 -2.017446954e-01 4.48 -2.044388940e-01 -2.044388940e-01 4.50 -2.040839080e-01 -2.040839080e-01 4.52 -2.000791461e-01 -2.000791461e-01 4.54 -1.923523654e-01 -1.923523654e-01 4.56 -1.813085215e-01 -1.813085215e-01 4.58 -1.676645461e-01 -1.676645461e-01 4.60 -1.523130757e-01 -1.523130757e-01 4.62 -1.361895215e-01 -1.361895215e-01 4.64 -1.201519544e-01 -1.201519544e-01 4.66 -1.048911598e-01 -1.048911598e-01 4.68 -9.088164044e-02 -9.088164044e-02 4.70 -7.837726045e-02 -7.837726045e-02 4.72 -6.744599825e-02 -6.744599825e-02 4.74 -5.801582249e-02 -5.801582249e-02 4.76 -4.993076806e-02 -4.993076806e-02 4.78 -4.299189596e-02 -4.299189596e-02 4.80 -3.700096890e-02 -3.700096890e-02 4.82 -3.180085041e-02 -3.180085041e-02 4.84 -2.727013865e-02 -2.727013865e-02 4.86 -2.331776537e-02 -2.331776537e-02 4.88 -1.987475808e-02 -1.987475808e-02 4.90 -1.688464373e-02 -1.688464373e-02 4.92 -1.429425033e-02 -1.429425033e-02 4.94 -1.204729646e-02 -1.204729646e-02 4.96 -1.008933377e-02 -1.008933377e-02 4.98 -8.399228385e-03 -8.399228385e-03 5.00 -6.941404855e-03 -6.941404855e-03 5.02 -5.665685926e-03 -5.665685926e-03 5.04 -4.540277663e-03 -4.540277663e-03 5.06 -3.537805699e-03 -3.537805699e-03 5.08 -2.629183555e-03 -2.629183555e-03 5.10 -1.784731783e-03 -1.784731783e-03 5.12 -9.770373535e-04 -9.770373535e-04 5.14 -1.864056741e-04 -1.864056741e-04 5.16 5.995757100e-04 5.995757100e-04 5.18 1.382537004e-03 1.382537004e-03 5.20 2.149934650e-03 2.149934650e-03 5.22 2.878488332e-03 2.878488332e-03 5.24 3.546787916e-03 3.546787916e-03 5.26 4.129688004e-03 4.129688004e-03 5.28 4.600611913e-03 4.600611913e-03 5.30 4.937119476e-03 4.937119476e-03 5.32 5.125740809e-03 5.125740809e-03 5.34 5.164142077e-03 5.164142077e-03 5.36 5.061839868e-03 5.061839868e-03 5.38 4.837510734e-03 4.837510734e-03 5.40 4.515235520e-03 4.515235520e-03 5.42 4.121571245e-03 4.121571245e-03 5.44 3.682595911e-03 3.682595911e-03 5.46 3.222329815e-03 3.222329815e-03 5.48 2.761860153e-03 2.761860153e-03 5.50 2.320071789e-03 2.320071789e-03 5.52 1.914273908e-03 1.914273908e-03 5.54 1.555527744e-03 1.555527744e-03 5.56 1.242752291e-03 1.242752291e-03 5.58 9.731768399e-04 9.731768399e-04 5.60 7.441027112e-04 7.441027112e-04 5.62 5.528414139e-04 5.528414139e-04 5.64 3.964143469e-04 3.964143469e-04 5.66 2.718759452e-04 2.718759452e-04 5.68 1.760254492e-04 1.760254492e-04 5.70 1.054749509e-04 1.054749509e-04 5.72 5.665197404e-05 5.665197404e-05 5.74 2.572745872e-05 2.572745872e-05 5.76 8.720989627e-06 8.720989627e-06 5.78 1.545998336e-06 1.545998336e-06 5.80 -1.083862615e-08 -1.078952473e-08 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00