# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Mendelev-M-I--Fe-Ni-Cr # implementation = 2019--Mendelev-M-I--Fe-Ni-Cr--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 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 4.510686118e+05 4.510686118e+05 1.06 4.197417246e+05 4.197417246e+05 1.08 3.907042201e+05 3.907042201e+05 1.10 3.637510075e+05 3.637510075e+05 1.12 3.386986664e+05 3.386986664e+05 1.14 3.153829919e+05 3.153829919e+05 1.16 2.936570100e+05 2.936570100e+05 1.18 2.733885218e+05 2.733885218e+05 1.20 2.544581740e+05 2.544581740e+05 1.22 2.367582860e+05 2.367582860e+05 1.24 2.201914835e+05 2.201914835e+05 1.26 2.046693436e+05 2.046693436e+05 1.28 1.901113087e+05 1.901113087e+05 1.30 1.764440526e+05 1.764440526e+05 1.32 1.636007134e+05 1.636007134e+05 1.34 1.515203817e+05 1.515203817e+05 1.36 1.401476340e+05 1.401476340e+05 1.38 1.294320573e+05 1.294320573e+05 1.40 1.193275784e+05 1.193275784e+05 1.42 1.097919031e+05 1.097919031e+05 1.44 1.007861001e+05 1.007861001e+05 1.46 9.227443908e+04 9.227443908e+04 1.48 8.422412531e+04 8.422412531e+04 1.50 7.660488822e+04 7.660488822e+04 1.52 6.938869032e+04 6.938869032e+04 1.54 6.254956437e+04 6.254956437e+04 1.56 5.606347272e+04 5.606347272e+04 1.58 4.990819069e+04 4.990819069e+04 1.60 4.406316618e+04 4.406316618e+04 1.62 3.850932955e+04 3.850932955e+04 1.64 3.323074927e+04 3.323074927e+04 1.66 2.821562866e+04 2.821562866e+04 1.68 2.344756237e+04 2.344756237e+04 1.70 1.891115141e+04 1.891115141e+04 1.72 1.459228842e+04 1.459228842e+04 1.74 1.086985017e+04 1.086985017e+04 1.76 8.066751940e+03 8.066751940e+03 1.78 5.962426268e+03 5.962426268e+03 1.80 4.387302421e+03 4.387302421e+03 1.82 3.212176245e+03 3.212176245e+03 1.84 2.338710307e+03 2.338710307e+03 1.86 1.692168631e+03 1.692168631e+03 1.88 1.215836403e+03 1.215836403e+03 1.90 8.667472647e+02 8.667472647e+02 1.92 6.124121429e+02 6.124121429e+02 1.94 4.283246453e+02 4.283246453e+02 1.96 2.960652516e+02 2.960652516e+02 1.98 2.018370962e+02 2.018370962e+02 2.00 1.353431130e+02 1.353431130e+02 2.02 8.893007366e+01 8.893007366e+01 2.04 5.693722064e+01 5.693722064e+01 2.06 3.520120318e+01 3.520120318e+01 2.08 2.068013245e+01 2.068013245e+01 2.10 1.116837098e+01 1.116837098e+01 2.12 5.098188847e+00 5.098188847e+00 2.14 1.345102522e+00 1.345102522e+00 2.16 -8.985466748e-01 -8.985466748e-01 2.18 -2.189530589e+00 -2.189530589e+00 2.20 -2.903454349e+00 -2.903454349e+00 2.22 -3.289755616e+00 -3.289755616e+00 2.24 -3.505269230e+00 -3.505269230e+00 2.26 -3.640291860e+00 -3.640291860e+00 2.28 -3.743284241e+00 -3.743284241e+00 2.30 -3.835895959e+00 -3.835895959e+00 2.32 -3.923825095e+00 -3.923825095e+00 2.34 -4.004461408e+00 -4.004461408e+00 2.36 -4.070503833e+00 -4.070503833e+00 2.38 -4.113898259e+00 -4.113898259e+00 2.40 -4.134318359e+00 -4.134318359e+00 2.42 -4.135710361e+00 -4.135710361e+00 2.44 -4.117538995e+00 -4.117538995e+00 2.46 -4.077983006e+00 -4.077983006e+00 2.48 -4.018946914e+00 -4.018946914e+00 2.50 -3.946723768e+00 -3.946723768e+00 2.52 -3.872308969e+00 -3.872308969e+00 2.54 -3.808565251e+00 -3.808565251e+00 2.56 -3.763505099e+00 -3.763505099e+00 2.58 -3.740077864e+00 -3.740077864e+00 2.60 -3.736824803e+00 -3.736824803e+00 2.62 -3.748611385e+00 -3.748611385e+00 2.64 -3.768306809e+00 -3.768306809e+00 2.66 -3.788453590e+00 -3.788453590e+00 2.68 -3.802920309e+00 -3.802920309e+00 2.70 -3.807528809e+00 -3.807528809e+00 2.72 -3.800187479e+00 -3.800187479e+00 2.74 -3.780750933e+00 -3.780750933e+00 2.76 -3.750593542e+00 -3.750593542e+00 2.78 -3.712073778e+00 -3.712073778e+00 2.80 -3.667727726e+00 -3.667727726e+00 2.82 -3.619245673e+00 -3.619245673e+00 2.84 -3.567630424e+00 -3.567630424e+00 2.86 -3.514008902e+00 -3.514008902e+00 2.88 -3.459566125e+00 -3.459566125e+00 2.90 -3.405392335e+00 -3.405392335e+00 2.92 -3.352361611e+00 -3.352361611e+00 2.94 -3.301066121e+00 -3.301066121e+00 2.96 -3.251796123e+00 -3.251796123e+00 2.98 -3.204597281e+00 -3.204597281e+00 3.00 -3.159349184e+00 -3.159349184e+00 3.02 -3.115817918e+00 -3.115817918e+00 3.04 -3.073695581e+00 -3.073695581e+00 3.06 -3.032635292e+00 -3.032635292e+00 3.08 -2.992320281e+00 -2.992320281e+00 3.10 -2.952532240e+00 -2.952532240e+00 3.12 -2.913194944e+00 -2.913194944e+00 3.14 -2.874371939e+00 -2.874371939e+00 3.16 -2.836199904e+00 -2.836199904e+00 3.18 -2.798804097e+00 -2.798804097e+00 3.20 -2.762278291e+00 -2.762278291e+00 3.22 -2.726687470e+00 -2.726687470e+00 3.24 -2.692071781e+00 -2.692071781e+00 3.26 -2.658450912e+00 -2.658450912e+00 3.28 -2.625828522e+00 -2.625828522e+00 3.30 -2.594196407e+00 -2.594196407e+00 3.32 -2.563538147e+00 -2.563538147e+00 3.34 -2.533832021e+00 -2.533832021e+00 3.36 -2.505053070e+00 -2.505053070e+00 3.38 -2.477174207e+00 -2.477174207e+00 3.40 -2.450166359e+00 -2.450166359e+00 3.42 -2.423997681e+00 -2.423997681e+00 3.44 -2.398631927e+00 -2.398631927e+00 3.46 -2.374026139e+00 -2.374026139e+00 3.48 -2.350127870e+00 -2.350127870e+00 3.50 -2.326872197e+00 -2.326872197e+00 3.52 -2.304178879e+00 -2.304178879e+00 3.54 -2.281950024e+00 -2.281950024e+00 3.56 -2.260068734e+00 -2.260068734e+00 3.58 -2.238399224e+00 -2.238399224e+00 3.60 -2.216788989e+00 -2.216788989e+00 3.62 -2.195073633e+00 -2.195073633e+00 3.64 -2.173085061e+00 -2.173085061e+00 3.66 -2.150663761e+00 -2.150663761e+00 3.68 -2.127675973e+00 -2.127675973e+00 3.70 -2.104029164e+00 -2.104029164e+00 3.72 -2.079656181e+00 -2.079656181e+00 3.74 -2.054501935e+00 -2.054501935e+00 3.76 -2.028523736e+00 -2.028523736e+00 3.78 -2.001692006e+00 -2.001692006e+00 3.80 -1.973990771e+00 -1.973990771e+00 3.82 -1.945417949e+00 -1.945417949e+00 3.84 -1.915985403e+00 -1.915985403e+00 3.86 -1.885718766e+00 -1.885718766e+00 3.88 -1.854657035e+00 -1.854657035e+00 3.90 -1.822851915e+00 -1.822851915e+00 3.92 -1.790366929e+00 -1.790366929e+00 3.94 -1.757276280e+00 -1.757276280e+00 3.96 -1.723663479e+00 -1.723663479e+00 3.98 -1.689619720e+00 -1.689619720e+00 4.00 -1.655242031e+00 -1.655242031e+00 4.02 -1.620631178e+00 -1.620631178e+00 4.04 -1.585889356e+00 -1.585889356e+00 4.06 -1.551117649e+00 -1.551117649e+00 4.08 -1.516413283e+00 -1.516413283e+00 4.10 -1.481866675e+00 -1.481866675e+00 4.12 -1.447558296e+00 -1.447558296e+00 4.14 -1.413555347e+00 -1.413555347e+00 4.16 -1.379908276e+00 -1.379908276e+00 4.18 -1.346650135e+00 -1.346650135e+00 4.20 -1.313813712e+00 -1.313813712e+00 4.22 -1.281441201e+00 -1.281441201e+00 4.24 -1.249579413e+00 -1.249579413e+00 4.26 -1.218274783e+00 -1.218274783e+00 4.28 -1.187569049e+00 -1.187569049e+00 4.30 -1.157495563e+00 -1.157495563e+00 4.32 -1.128076234e+00 -1.128076234e+00 4.34 -1.099319076e+00 -1.099319076e+00 4.36 -1.071216355e+00 -1.071216355e+00 4.38 -1.043743315e+00 -1.043743315e+00 4.40 -1.016857503e+00 -1.016857503e+00 4.42 -9.904986560e-01 -9.904986560e-01 4.44 -9.645891875e-01 -9.645891875e-01 4.46 -9.390352511e-01 -9.390352511e-01 4.48 -9.137284057e-01 -9.137284057e-01 4.50 -8.885478874e-01 -8.885478874e-01 4.52 -8.633635046e-01 -8.633635046e-01 4.54 -8.380391760e-01 -8.380391760e-01 4.56 -8.124371397e-01 -8.124371397e-01 4.58 -7.864228359e-01 -7.864228359e-01 4.60 -7.598705272e-01 -7.598705272e-01 4.62 -7.326696644e-01 -7.326696644e-01 4.64 -7.047320262e-01 -7.047320262e-01 4.66 -6.759997158e-01 -6.759997158e-01 4.68 -6.464539840e-01 -6.464539840e-01 4.70 -6.161250192e-01 -6.161250192e-01 4.72 -5.851026622e-01 -5.851026622e-01 4.74 -5.535481369e-01 -5.535481369e-01 4.76 -5.217068882e-01 -5.217068882e-01 4.78 -4.899225236e-01 -4.899225236e-01 4.80 -4.586519519e-01 -4.586519519e-01 4.82 -4.284674091e-01 -4.284674091e-01 4.84 -3.999168868e-01 -3.999168868e-01 4.86 -3.733906606e-01 -3.733906606e-01 4.88 -3.491337938e-01 -3.491337938e-01 4.90 -3.272703532e-01 -3.272703532e-01 4.92 -3.078249198e-01 -3.078249198e-01 4.94 -2.907421919e-01 -2.907421919e-01 4.96 -2.759033267e-01 -2.759033267e-01 4.98 -2.631429658e-01 -2.631429658e-01 5.00 -2.522581623e-01 -2.522581623e-01 5.02 -2.430263115e-01 -2.430263115e-01 5.04 -2.352089482e-01 -2.352089482e-01 5.06 -2.285596502e-01 -2.285596502e-01 5.08 -2.228449819e-01 -2.228449819e-01 5.10 -2.178186148e-01 -2.178186148e-01 5.12 -2.132213451e-01 -2.132213451e-01 5.14 -2.088995765e-01 -2.088995765e-01 5.16 -2.046430234e-01 -2.046430234e-01 5.18 -2.004537877e-01 -2.004537877e-01 5.20 -1.963856042e-01 -1.963856042e-01 5.22 -1.923814108e-01 -1.923814108e-01 5.24 -1.883034949e-01 -1.883034949e-01 5.26 -1.837083030e-01 -1.837083030e-01 5.28 -1.781251659e-01 -1.781251659e-01 5.30 -1.712399798e-01 -1.712399798e-01 5.32 -1.629528672e-01 -1.629528672e-01 5.34 -1.533713699e-01 -1.533713699e-01 5.36 -1.427380415e-01 -1.427380415e-01 5.38 -1.314581983e-01 -1.314581983e-01 5.40 -1.199582095e-01 -1.199582095e-01 5.42 -1.085628011e-01 -1.085628011e-01 5.44 -9.749443591e-02 -9.749443591e-02 5.46 -8.690234647e-02 -8.690234647e-02 5.48 -7.688392141e-02 -7.688392141e-02 5.50 -6.750017708e-02 -6.750017708e-02 5.52 -5.878671430e-02 -5.878671430e-02 5.54 -5.076128511e-02 -5.076128511e-02 5.56 -4.342886464e-02 -4.342886464e-02 5.58 -3.678493376e-02 -3.678493376e-02 5.60 -3.081752206e-02 -3.081752206e-02 5.62 -2.550843312e-02 -2.550843312e-02 5.64 -2.083397080e-02 -2.083397080e-02 5.66 -1.676540136e-02 -1.676540136e-02 5.68 -1.326931990e-02 -1.326931990e-02 5.70 -1.030803571e-02 -1.030803571e-02 5.72 -7.840049881e-03 -7.840049881e-03 5.74 -5.820664907e-03 -5.820664907e-03 5.76 -4.202740722e-03 -4.202740722e-03 5.78 -2.937591432e-03 -2.937591432e-03 5.80 -1.976001616e-03 -1.976001616e-03 5.82 -1.269328979e-03 -1.269328979e-03 5.84 -7.706507445e-04 -7.706507445e-04 5.86 -4.359036600e-04 -4.359036600e-04 5.88 -2.249613851e-04 -2.249613851e-04 5.90 -1.025878837e-04 -1.025878837e-04 5.92 -3.920094993e-05 -3.920094993e-05 5.94 -1.137590938e-05 -1.137590938e-05 5.96 -2.015679182e-06 -2.015679182e-06 5.98 -1.096318223e-07 -1.096318223e-07 6.00 -3.701990802e-14 -3.446064034e-14