# 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 = Cr2FeNi # 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 2.171783223e+05 2.171783223e+05 1.06 2.018826886e+05 2.018826886e+05 1.08 1.877060068e+05 1.877060068e+05 1.10 1.745477814e+05 1.745477814e+05 1.12 1.623181488e+05 1.623181488e+05 1.14 1.509369007e+05 1.509369007e+05 1.16 1.403322823e+05 1.403322823e+05 1.18 1.304396440e+05 1.304396440e+05 1.20 1.212006453e+05 1.212006453e+05 1.22 1.125627043e+05 1.125627043e+05 1.24 1.044782900e+05 1.044782900e+05 1.26 9.690422588e+04 9.690422588e+04 1.28 8.980113573e+04 8.980113573e+04 1.30 8.313319399e+04 8.313319399e+04 1.32 7.686776565e+04 7.686776565e+04 1.34 7.097512081e+04 7.097512081e+04 1.36 6.542817930e+04 6.542817930e+04 1.38 6.020226289e+04 6.020226289e+04 1.40 5.527479352e+04 5.527479352e+04 1.42 5.062502921e+04 5.062502921e+04 1.44 4.623391310e+04 4.623391310e+04 1.46 4.208399763e+04 4.208399763e+04 1.48 3.815928365e+04 3.815928365e+04 1.50 3.444500294e+04 3.444500294e+04 1.52 3.092747886e+04 3.092747886e+04 1.54 2.759404207e+04 2.759404207e+04 1.56 2.443295769e+04 2.443295769e+04 1.58 2.143336905e+04 2.143336905e+04 1.60 1.858523056e+04 1.858523056e+04 1.62 1.588590069e+04 1.588590069e+04 1.64 1.333284965e+04 1.333284965e+04 1.66 1.091489792e+04 1.091489792e+04 1.68 8.622114274e+03 8.622114274e+03 1.70 6.482511510e+03 6.482511510e+03 1.72 4.800712219e+03 4.800712219e+03 1.74 3.541573958e+03 3.541573958e+03 1.76 2.601487813e+03 2.601487813e+03 1.78 1.901848248e+03 1.901848248e+03 1.80 1.383013123e+03 1.383013123e+03 1.82 9.997998238e+02 9.997998238e+02 1.84 7.180493742e+02 7.180493742e+02 1.86 5.119479534e+02 5.119479534e+02 1.88 3.620193775e+02 3.620193775e+02 1.90 2.536212533e+02 2.536212533e+02 1.92 1.757774065e+02 1.757774065e+02 1.94 1.202856396e+02 1.202856396e+02 1.96 8.105591272e+01 8.105591272e+01 1.98 5.358387480e+01 5.358387480e+01 2.00 3.455178493e+01 3.455178493e+01 2.02 2.154339140e+01 2.154339140e+01 2.04 1.279363453e+01 1.279363453e+01 2.06 7.008286437e+00 7.008286437e+00 2.08 3.255761735e+00 3.255761735e+00 2.10 8.708607421e-01 8.708607421e-01 2.12 -6.160766068e-01 -6.160766068e-01 2.14 -1.531506433e+00 -1.531506433e+00 2.16 -2.097808553e+00 -2.097808553e+00 2.18 -2.462341523e+00 -2.462341523e+00 2.20 -2.718880934e+00 -2.718880934e+00 2.22 -2.926622747e+00 -2.926622747e+00 2.24 -3.117202322e+00 -3.117202322e+00 2.26 -3.301392437e+00 -3.301392437e+00 2.28 -3.479815430e+00 -3.479815430e+00 2.30 -3.647683765e+00 -3.647683765e+00 2.32 -3.796520052e+00 -3.796520052e+00 2.34 -3.918206558e+00 -3.918206558e+00 2.36 -4.013516356e+00 -4.013516356e+00 2.38 -4.087018655e+00 -4.087018655e+00 2.40 -4.138993519e+00 -4.138993519e+00 2.42 -4.169329248e+00 -4.169329248e+00 2.44 -4.179032995e+00 -4.179032995e+00 2.46 -4.168896752e+00 -4.168896752e+00 2.48 -4.141164051e+00 -4.141164051e+00 2.50 -4.100323943e+00 -4.100323943e+00 2.52 -4.054925321e+00 -4.054925321e+00 2.54 -4.015796313e+00 -4.015796313e+00 2.56 -3.990200451e+00 -3.990200451e+00 2.58 -3.979630221e+00 -3.979630221e+00 2.60 -3.980805851e+00 -3.980805851e+00 2.62 -3.987619730e+00 -3.987619730e+00 2.64 -3.993445173e+00 -3.993445173e+00 2.66 -3.993141522e+00 -3.993141522e+00 2.68 -3.983364854e+00 -3.983364854e+00 2.70 -3.962508348e+00 -3.962508348e+00 2.72 -3.930384798e+00 -3.930384798e+00 2.74 -3.887843458e+00 -3.887843458e+00 2.76 -3.836530361e+00 -3.836530361e+00 2.78 -3.778580731e+00 -3.778580731e+00 2.80 -3.716195882e+00 -3.716195882e+00 2.82 -3.651104033e+00 -3.651104033e+00 2.84 -3.584583375e+00 -3.584583375e+00 2.86 -3.517780160e+00 -3.517780160e+00 2.88 -3.451692139e+00 -3.451692139e+00 2.90 -3.387152020e+00 -3.387152020e+00 2.92 -3.324889741e+00 -3.324889741e+00 2.94 -3.265627142e+00 -3.265627142e+00 2.96 -3.210122787e+00 -3.210122787e+00 2.98 -3.158860743e+00 -3.158860743e+00 3.00 -3.111798036e+00 -3.111798036e+00 3.02 -3.068479318e+00 -3.068479318e+00 3.04 -3.028195105e+00 -3.028195105e+00 3.06 -2.990155597e+00 -2.990155597e+00 3.08 -2.953635525e+00 -2.953635525e+00 3.10 -2.918078041e+00 -2.918078041e+00 3.12 -2.883139289e+00 -2.883139289e+00 3.14 -2.848653661e+00 -2.848653661e+00 3.16 -2.814525695e+00 -2.814525695e+00 3.18 -2.780688521e+00 -2.780688521e+00 3.20 -2.747118015e+00 -2.747118015e+00 3.22 -2.713830409e+00 -2.713830409e+00 3.24 -2.680876055e+00 -2.680876055e+00 3.26 -2.648331174e+00 -2.648331174e+00 3.28 -2.616288440e+00 -2.616288440e+00 3.30 -2.584847188e+00 -2.584847188e+00 3.32 -2.554103893e+00 -2.554103893e+00 3.34 -2.524143500e+00 -2.524143500e+00 3.36 -2.495032030e+00 -2.495032030e+00 3.38 -2.466810854e+00 -2.466810854e+00 3.40 -2.439492847e+00 -2.439492847e+00 3.42 -2.413060597e+00 -2.413060597e+00 3.44 -2.387466695e+00 -2.387466695e+00 3.46 -2.362636054e+00 -2.362636054e+00 3.48 -2.338470082e+00 -2.338470082e+00 3.50 -2.314852456e+00 -2.314852456e+00 3.52 -2.291656109e+00 -2.291656109e+00 3.54 -2.268750973e+00 -2.268750973e+00 3.56 -2.246011883e+00 -2.246011883e+00 3.58 -2.223325966e+00 -2.223325966e+00 3.60 -2.200598740e+00 -2.200598740e+00 3.62 -2.177758016e+00 -2.177758016e+00 3.64 -2.154754618e+00 -2.154754618e+00 3.66 -2.131558838e+00 -2.131558838e+00 3.68 -2.108151407e+00 -2.108151407e+00 3.70 -2.084510337e+00 -2.084510337e+00 3.72 -2.060607225e+00 -2.060607225e+00 3.74 -2.036408880e+00 -2.036408880e+00 3.76 -2.011876727e+00 -2.011876727e+00 3.78 -1.986966215e+00 -1.986966215e+00 3.80 -1.961626419e+00 -1.961626419e+00 3.82 -1.935799902e+00 -1.935799902e+00 3.84 -1.909422886e+00 -1.909422886e+00 3.86 -1.882425803e+00 -1.882425803e+00 3.88 -1.854734301e+00 -1.854734301e+00 3.90 -1.826270762e+00 -1.826270762e+00 3.92 -1.796956426e+00 -1.796956426e+00 3.94 -1.766714194e+00 -1.766714194e+00 3.96 -1.735472192e+00 -1.735472192e+00 3.98 -1.703168194e+00 -1.703168194e+00 4.00 -1.669754990e+00 -1.669754990e+00 4.02 -1.635206794e+00 -1.635206794e+00 4.04 -1.599526807e+00 -1.599526807e+00 4.06 -1.562756019e+00 -1.562756019e+00 4.08 -1.524983384e+00 -1.524983384e+00 4.10 -1.486357451e+00 -1.486357451e+00 4.12 -1.447099600e+00 -1.447099600e+00 4.14 -1.407518982e+00 -1.407518982e+00 4.16 -1.368029288e+00 -1.368029288e+00 4.18 -1.329143680e+00 -1.329143680e+00 4.20 -1.291326604e+00 -1.291326604e+00 4.22 -1.254898953e+00 -1.254898953e+00 4.24 -1.220057366e+00 -1.220057366e+00 4.26 -1.186897276e+00 -1.186897276e+00 4.28 -1.155432995e+00 -1.155432995e+00 4.30 -1.125615076e+00 -1.125615076e+00 4.32 -1.097345215e+00 -1.097345215e+00 4.34 -1.070488907e+00 -1.070488907e+00 4.36 -1.044886103e+00 -1.044886103e+00 4.38 -1.020360091e+00 -1.020360091e+00 4.40 -9.967248041e-01 -9.967248041e-01 4.42 -9.737907788e-01 -9.737907788e-01 4.44 -9.513699593e-01 -9.513699593e-01 4.46 -9.292795432e-01 -9.292795432e-01 4.48 -9.073450591e-01 -9.073450591e-01 4.50 -8.854028539e-01 -8.854028539e-01 4.52 -8.633021677e-01 -8.633021677e-01 4.54 -8.409069671e-01 -8.409069671e-01 4.56 -8.180976734e-01 -8.180976734e-01 4.58 -7.947729841e-01 -7.947729841e-01 4.60 -7.708518825e-01 -7.708518825e-01 4.62 -7.462760234e-01 -7.462760234e-01 4.64 -7.210125657e-01 -7.210125657e-01 4.66 -6.950576585e-01 -6.950576585e-01 4.68 -6.684406279e-01 -6.684406279e-01 4.70 -6.412290085e-01 -6.412290085e-01 4.72 -6.135345116e-01 -6.135345116e-01 4.74 -5.855200404e-01 -5.855200404e-01 4.76 -5.574078361e-01 -5.574078361e-01 4.78 -5.294888296e-01 -5.294888296e-01 4.80 -5.021332746e-01 -5.021332746e-01 4.82 -4.757912893e-01 -4.757912893e-01 4.84 -4.508814566e-01 -4.508814566e-01 4.86 -4.276862853e-01 -4.276862853e-01 4.88 -4.063642439e-01 -4.063642439e-01 4.90 -3.869713441e-01 -3.869713441e-01 4.92 -3.694809484e-01 -3.694809484e-01 4.94 -3.538012118e-01 -3.538012118e-01 4.96 -3.397911648e-01 -3.397911648e-01 4.98 -3.272744015e-01 -3.272744015e-01 5.00 -3.160528121e-01 -3.160528121e-01 5.02 -3.059141596e-01 -3.059141596e-01 5.04 -2.966490400e-01 -2.966490400e-01 5.06 -2.880468457e-01 -2.880468457e-01 5.08 -2.799101149e-01 -2.799101149e-01 5.10 -2.720708349e-01 -2.720708349e-01 5.12 -2.642774676e-01 -2.642774676e-01 5.14 -2.563669961e-01 -2.563669961e-01 5.16 -2.484891632e-01 -2.484891632e-01 5.18 -2.407889038e-01 -2.407889038e-01 5.20 -2.334073321e-01 -2.334073321e-01 5.22 -2.261601418e-01 -2.261601418e-01 5.24 -2.183834867e-01 -2.183834867e-01 5.26 -2.096050700e-01 -2.096050700e-01 5.28 -1.996143361e-01 -1.996143361e-01 5.30 -1.883861042e-01 -1.883861042e-01 5.32 -1.760001568e-01 -1.760001568e-01 5.34 -1.626888281e-01 -1.626888281e-01 5.36 -1.489441536e-01 -1.489441536e-01 5.38 -1.351940223e-01 -1.351940223e-01 5.40 -1.217404982e-01 -1.217404982e-01 5.42 -1.087928566e-01 -1.087928566e-01 5.44 -9.649260458e-02 -9.649260458e-02 5.46 -8.493209000e-02 -8.493209000e-02 5.48 -7.416812267e-02 -7.416812267e-02 5.50 -6.423176869e-02 -6.423176869e-02 5.52 -5.513525445e-02 -5.513525445e-02 5.54 -4.687673129e-02 -4.687673129e-02 5.56 -3.944349658e-02 -3.944349658e-02 5.58 -3.281413824e-02 -3.281413824e-02 5.60 -2.695996404e-02 -2.695996404e-02 5.62 -2.184598998e-02 -2.184598998e-02 5.64 -1.743169135e-02 -1.743169135e-02 5.66 -1.367166286e-02 -1.367166286e-02 5.68 -1.051628788e-02 -1.051628788e-02 5.70 -7.912479923e-03 -7.912479923e-03 5.72 -5.804529854e-03 -5.804529854e-03 5.74 -4.135069087e-03 -4.135069087e-03 5.76 -2.846140091e-03 -2.846140091e-03 5.78 -1.880351032e-03 -1.880351032e-03 5.80 -1.182079479e-03 -1.182079479e-03 5.82 -6.986806637e-04 -6.986806637e-04 5.84 -3.816480711e-04 -3.816480711e-04 5.86 -1.876677012e-04 -1.876677012e-04 5.88 -7.950181545e-05 -7.950181545e-05 5.90 -2.663312668e-05 -2.663312668e-05 5.92 -5.595937364e-06 -5.595937364e-06 5.94 8.344522053e-08 8.344522053e-08 5.96 4.187181633e-07 4.187181633e-07 5.98 5.367727559e-08 5.367727559e-08 6.00 3.190395166e-14 3.246116864e-14