# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe # implementation = 2017--Wu-C--Ni-Cr-Fe--LAMMPS--ipr1 # composition = CrFe2Ni # 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 6.806877388e+02 6.806877388e+02 0.86 6.347385161e+02 6.347385161e+02 0.88 5.917329922e+02 5.917329922e+02 0.90 5.514879487e+02 5.514879487e+02 0.92 5.138314409e+02 5.138314409e+02 0.94 4.786020928e+02 4.786020928e+02 0.96 4.456484507e+02 4.456484507e+02 0.98 4.148283884e+02 4.148283884e+02 1.00 3.860085302e+02 3.860085302e+02 1.02 3.590637080e+02 3.590637080e+02 1.04 3.338764535e+02 3.338764535e+02 1.06 3.103365216e+02 3.103365216e+02 1.08 2.883404569e+02 2.883404569e+02 1.10 2.677911734e+02 2.677911734e+02 1.12 2.485975436e+02 2.485975436e+02 1.14 2.306740328e+02 2.306740328e+02 1.16 2.139403575e+02 2.139403575e+02 1.18 1.983211660e+02 1.983211660e+02 1.20 1.837457375e+02 1.837457375e+02 1.22 1.701477006e+02 1.701477006e+02 1.24 1.574647593e+02 1.574647593e+02 1.26 1.456384393e+02 1.456384393e+02 1.28 1.346138787e+02 1.346138787e+02 1.30 1.243396099e+02 1.243396099e+02 1.32 1.147673533e+02 1.147673533e+02 1.34 1.058518224e+02 1.058518224e+02 1.36 9.755054270e+01 9.755054270e+01 1.38 8.982367968e+01 8.982367968e+01 1.40 8.263387922e+01 8.263387922e+01 1.42 7.594612005e+01 7.594612005e+01 1.44 6.972758947e+01 6.972758947e+01 1.46 6.394753067e+01 6.394753067e+01 1.48 5.857710858e+01 5.857710858e+01 1.50 5.358929418e+01 5.358929418e+01 1.52 4.895875567e+01 4.895875567e+01 1.54 4.466175607e+01 4.466175607e+01 1.56 4.067605674e+01 4.067605674e+01 1.58 3.698082669e+01 3.698082669e+01 1.60 3.355655710e+01 3.355655710e+01 1.62 3.038498096e+01 3.038498096e+01 1.64 2.744899157e+01 2.744899157e+01 1.66 2.473255529e+01 2.473255529e+01 1.68 2.222066792e+01 2.222066792e+01 1.70 1.989929789e+01 1.989929789e+01 1.72 1.775532560e+01 1.775532560e+01 1.74 1.577648635e+01 1.577648635e+01 1.76 1.395131692e+01 1.395131692e+01 1.78 1.226910517e+01 1.226910517e+01 1.80 1.071984296e+01 1.071984296e+01 1.82 9.294181733e+00 9.294181733e+00 1.84 7.983390943e+00 7.983390943e+00 1.86 6.779318960e+00 6.779318960e+00 1.88 5.674356962e+00 5.674356962e+00 1.90 4.661420513e+00 4.661420513e+00 1.92 3.733915216e+00 3.733915216e+00 1.94 2.885685102e+00 2.885685102e+00 1.96 2.110984047e+00 2.110984047e+00 1.98 1.404450097e+00 1.404450097e+00 2.00 7.610812882e-01 7.610812882e-01 2.02 1.762129450e-01 1.762129450e-01 2.04 -3.545036989e-01 -3.545036989e-01 2.06 -8.351215709e-01 -8.351215709e-01 2.08 -1.269416643e+00 -1.269416643e+00 2.10 -1.660905662e+00 -1.660905662e+00 2.12 -2.012862813e+00 -2.012862813e+00 2.14 -2.328335372e+00 -2.328335372e+00 2.16 -2.610158398e+00 -2.610158398e+00 2.18 -2.860974001e+00 -2.860974001e+00 2.20 -3.083252057e+00 -3.083252057e+00 2.22 -3.279281927e+00 -3.279281927e+00 2.24 -3.451187724e+00 -3.451187724e+00 2.26 -3.600939865e+00 -3.600939865e+00 2.28 -3.730365471e+00 -3.730365471e+00 2.30 -3.841158104e+00 -3.841158104e+00 2.32 -3.934886877e+00 -3.934886877e+00 2.34 -4.013004971e+00 -4.013004971e+00 2.36 -4.076857609e+00 -4.076857609e+00 2.38 -4.127689497e+00 -4.127689497e+00 2.40 -4.166650584e+00 -4.166650584e+00 2.42 -4.194746971e+00 -4.194746971e+00 2.44 -4.212811237e+00 -4.212811237e+00 2.46 -4.222132756e+00 -4.222132756e+00 2.48 -4.223483054e+00 -4.223483054e+00 2.50 -4.217528425e+00 -4.217528425e+00 2.52 -4.204958920e+00 -4.204958920e+00 2.54 -4.186397828e+00 -4.186397828e+00 2.56 -4.162421992e+00 -4.162421992e+00 2.58 -4.133565280e+00 -4.133565280e+00 2.60 -4.100321496e+00 -4.100321496e+00 2.62 -4.063147102e+00 -4.063147102e+00 2.64 -4.022463763e+00 -4.022463763e+00 2.66 -3.978660734e+00 -3.978660734e+00 2.68 -3.932097090e+00 -3.932097090e+00 2.70 -3.883103811e+00 -3.883103811e+00 2.72 -3.831985733e+00 -3.831985733e+00 2.74 -3.779023372e+00 -3.779023372e+00 2.76 -3.724474627e+00 -3.724474627e+00 2.78 -3.668576373e+00 -3.668576373e+00 2.80 -3.611545950e+00 -3.611545950e+00 2.82 -3.553582551e+00 -3.553582551e+00 2.84 -3.494868521e+00 -3.494868521e+00 2.86 -3.435570565e+00 -3.435570565e+00 2.88 -3.375840883e+00 -3.375840883e+00 2.90 -3.315818219e+00 -3.315818219e+00 2.92 -3.255628850e+00 -3.255628850e+00 2.94 -3.195387500e+00 -3.195387500e+00 2.96 -3.135198194e+00 -3.135198194e+00 2.98 -3.075155061e+00 -3.075155061e+00 3.00 -3.015343068e+00 -3.015343068e+00 3.02 -2.955838718e+00 -2.955838718e+00 3.04 -2.896710690e+00 -2.896710690e+00 3.06 -2.838020441e+00 -2.838020441e+00 3.08 -2.779822763e+00 -2.779822763e+00 3.10 -2.722166298e+00 -2.722166298e+00 3.12 -2.665094029e+00 -2.665094029e+00 3.14 -2.608643716e+00 -2.608643716e+00 3.16 -2.552848326e+00 -2.552848326e+00 3.18 -2.497736409e+00 -2.497736409e+00 3.20 -2.443332463e+00 -2.443332463e+00 3.22 -2.389657267e+00 -2.389657267e+00 3.24 -2.336728186e+00 -2.336728186e+00 3.26 -2.284559466e+00 -2.284559466e+00 3.28 -2.233162491e+00 -2.233162491e+00 3.30 -2.182546035e+00 -2.182546035e+00 3.32 -2.132716489e+00 -2.132716489e+00 3.34 -2.083678070e+00 -2.083678070e+00 3.36 -2.035433019e+00 -2.035433019e+00 3.38 -1.987981380e+00 -1.987981380e+00 3.40 -1.938766656e+00 -1.938766656e+00 3.42 -1.864327872e+00 -1.864327872e+00 3.44 -1.720575126e+00 -1.720575126e+00 3.46 -1.533635485e+00 -1.533635485e+00 3.48 -1.487500841e+00 -1.487500841e+00 3.50 -1.451489015e+00 -1.451489015e+00 3.52 -1.416081152e+00 -1.416081152e+00 3.54 -1.381269833e+00 -1.381269833e+00 3.56 -1.347047113e+00 -1.347047113e+00 3.58 -1.313404580e+00 -1.313404580e+00 3.60 -1.280333414e+00 -1.280333414e+00 3.62 -1.247824449e+00 -1.247824449e+00 3.64 -1.215868219e+00 -1.215868219e+00 3.66 -1.184455006e+00 -1.184455006e+00 3.68 -1.153574892e+00 -1.153574892e+00 3.70 -1.123217797e+00 -1.123217797e+00 3.72 -1.093373521e+00 -1.093373521e+00 3.74 -1.064031783e+00 -1.064031783e+00 3.76 -1.035182261e+00 -1.035182261e+00 3.78 -1.006814624e+00 -1.006814624e+00 3.80 -9.789185699e-01 -9.789185699e-01 3.82 -9.514838612e-01 -9.514838612e-01 3.84 -9.245003575e-01 -9.245003575e-01 3.86 -8.979580509e-01 -8.979580509e-01 3.88 -8.718471011e-01 -8.718471011e-01 3.90 -8.461578702e-01 -8.461578702e-01 3.92 -8.188511865e-01 -8.188511865e-01 3.94 -7.646177742e-01 -7.646177742e-01 3.96 -6.208924704e-01 -6.208924704e-01 3.98 -3.217337925e-01 -3.217337925e-01 4.00 -1.807249986e-22 -1.806320141e-22 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 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