# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = Fe2NiPd # 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 2024-11-27 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 1.210542135e+03 1.210542135e+03 1.00 1.099871825e+03 1.099871825e+03 1.02 1.000016875e+03 1.000016875e+03 1.04 9.100114104e+02 9.100114104e+02 1.06 8.289169240e+02 8.289169240e+02 1.08 7.558636403e+02 7.558636403e+02 1.10 6.899924964e+02 6.899924964e+02 1.12 6.305777713e+02 6.305777713e+02 1.14 5.770907144e+02 5.770907144e+02 1.16 5.287195486e+02 5.287195486e+02 1.18 4.846389748e+02 4.846389748e+02 1.20 4.442923318e+02 4.442923318e+02 1.22 4.073489341e+02 4.073489341e+02 1.24 3.735257809e+02 3.735257809e+02 1.26 3.425566619e+02 3.425566619e+02 1.28 3.142042637e+02 3.142042637e+02 1.30 2.882247150e+02 2.882247150e+02 1.32 2.643849904e+02 2.643849904e+02 1.34 2.424686150e+02 2.424686150e+02 1.36 2.222661458e+02 2.222661458e+02 1.38 2.035891811e+02 2.035891811e+02 1.40 1.863275633e+02 1.863275633e+02 1.42 1.705021951e+02 1.705021951e+02 1.44 1.560284806e+02 1.560284806e+02 1.46 1.428115696e+02 1.428115696e+02 1.48 1.307586325e+02 1.307586325e+02 1.50 1.197328728e+02 1.197328728e+02 1.52 1.095792795e+02 1.095792795e+02 1.54 1.001569238e+02 1.001569238e+02 1.56 9.137336092e+01 9.137336092e+01 1.58 8.318734671e+01 8.318734671e+01 1.60 7.557525841e+01 7.557525841e+01 1.62 6.851242046e+01 6.851242046e+01 1.64 6.196362045e+01 6.196362045e+01 1.66 5.589569407e+01 5.589569407e+01 1.68 5.028102379e+01 5.028102379e+01 1.70 4.509786433e+01 4.509786433e+01 1.72 4.032478202e+01 4.032478202e+01 1.74 3.593913067e+01 3.593913067e+01 1.76 3.191799377e+01 3.191799377e+01 1.78 2.823686296e+01 2.823686296e+01 1.80 2.486935983e+01 2.486935983e+01 1.82 2.178880700e+01 2.178880700e+01 1.84 1.896942066e+01 1.896942066e+01 1.86 1.638899026e+01 1.638899026e+01 1.88 1.402773770e+01 1.402773770e+01 1.90 1.186899264e+01 1.186899264e+01 1.92 9.897331807e+00 9.897331807e+00 1.94 8.101344990e+00 8.101344990e+00 1.96 6.471412123e+00 6.471412123e+00 1.98 4.999479383e+00 4.999479383e+00 2.00 3.678401103e+00 3.678401103e+00 2.02 2.501425870e+00 2.501425870e+00 2.04 1.463596745e+00 1.463596745e+00 2.06 5.585671084e-01 5.585671084e-01 2.08 -2.212513703e-01 -2.212513703e-01 2.10 -8.845318074e-01 -8.845318074e-01 2.12 -1.439511384e+00 -1.439511384e+00 2.14 -1.891122660e+00 -1.891122660e+00 2.16 -2.244107303e+00 -2.244107303e+00 2.18 -2.512707121e+00 -2.512707121e+00 2.20 -2.719285506e+00 -2.719285506e+00 2.22 -2.884667972e+00 -2.884667972e+00 2.24 -3.025061255e+00 -3.025061255e+00 2.26 -3.153207421e+00 -3.153207421e+00 2.28 -3.271810874e+00 -3.271810874e+00 2.30 -3.380911250e+00 -3.380911250e+00 2.32 -3.480589729e+00 -3.480589729e+00 2.34 -3.570904257e+00 -3.570904257e+00 2.36 -3.651849843e+00 -3.651849843e+00 2.38 -3.722877592e+00 -3.722877592e+00 2.40 -3.783050029e+00 -3.783050029e+00 2.42 -3.831352426e+00 -3.831352426e+00 2.44 -3.867205088e+00 -3.867205088e+00 2.46 -3.891439333e+00 -3.891439333e+00 2.48 -3.905210779e+00 -3.905210779e+00 2.50 -3.909677057e+00 -3.909677057e+00 2.52 -3.906086402e+00 -3.906086402e+00 2.54 -3.896248482e+00 -3.896248482e+00 2.56 -3.882307195e+00 -3.882307195e+00 2.58 -3.866405320e+00 -3.866405320e+00 2.60 -3.850671308e+00 -3.850671308e+00 2.62 -3.836898458e+00 -3.836898458e+00 2.64 -3.825338978e+00 -3.825338978e+00 2.66 -3.815177832e+00 -3.815177832e+00 2.68 -3.805346168e+00 -3.805346168e+00 2.70 -3.794844271e+00 -3.794844271e+00 2.72 -3.782681854e+00 -3.782681854e+00 2.74 -3.767845402e+00 -3.767845402e+00 2.76 -3.749209262e+00 -3.749209262e+00 2.78 -3.725622292e+00 -3.725622292e+00 2.80 -3.695972229e+00 -3.695972229e+00 2.82 -3.659424116e+00 -3.659424116e+00 2.84 -3.616247468e+00 -3.616247468e+00 2.86 -3.566983808e+00 -3.566983808e+00 2.88 -3.512264393e+00 -3.512264393e+00 2.90 -3.452996337e+00 -3.452996337e+00 2.92 -3.390128237e+00 -3.390128237e+00 2.94 -3.324577574e+00 -3.324577574e+00 2.96 -3.257251676e+00 -3.257251676e+00 2.98 -3.189053184e+00 -3.189053184e+00 3.00 -3.120873505e+00 -3.120873505e+00 3.02 -3.053421531e+00 -3.053421531e+00 3.04 -2.986914042e+00 -2.986914042e+00 3.06 -2.921450383e+00 -2.921450383e+00 3.08 -2.857118046e+00 -2.857118046e+00 3.10 -2.793959033e+00 -2.793959033e+00 3.12 -2.731969158e+00 -2.731969158e+00 3.14 -2.671115541e+00 -2.671115541e+00 3.16 -2.611361387e+00 -2.611361387e+00 3.18 -2.552666976e+00 -2.552666976e+00 3.20 -2.495001324e+00 -2.495001324e+00 3.22 -2.438343624e+00 -2.438343624e+00 3.24 -2.382666909e+00 -2.382666909e+00 3.26 -2.327941903e+00 -2.327941903e+00 3.28 -2.274137541e+00 -2.274137541e+00 3.30 -2.221220968e+00 -2.221220968e+00 3.32 -2.169157530e+00 -2.169157530e+00 3.34 -2.117880727e+00 -2.117880727e+00 3.36 -2.067206338e+00 -2.067206338e+00 3.38 -2.016963714e+00 -2.016963714e+00 3.40 -1.967106310e+00 -1.967106310e+00 3.42 -1.917615065e+00 -1.917615065e+00 3.44 -1.868469302e+00 -1.868469302e+00 3.46 -1.819646393e+00 -1.819646393e+00 3.48 -1.771121720e+00 -1.771121720e+00 3.50 -1.722868616e+00 -1.722868616e+00 3.52 -1.674858311e+00 -1.674858311e+00 3.54 -1.627059854e+00 -1.627059854e+00 3.56 -1.579441886e+00 -1.579441886e+00 3.58 -1.532021745e+00 -1.532021745e+00 3.60 -1.484871707e+00 -1.484871707e+00 3.62 -1.438066830e+00 -1.438066830e+00 3.64 -1.391682212e+00 -1.391682212e+00 3.66 -1.345793064e+00 -1.345793064e+00 3.68 -1.300479071e+00 -1.300479071e+00 3.70 -1.255857731e+00 -1.255857731e+00 3.72 -1.212066282e+00 -1.212066282e+00 3.74 -1.169237862e+00 -1.169237862e+00 3.76 -1.127428090e+00 -1.127428090e+00 3.78 -1.086628561e+00 -1.086628561e+00 3.80 -1.046829512e+00 -1.046829512e+00 3.82 -1.008021871e+00 -1.008021871e+00 3.84 -9.701975564e-01 -9.701975564e-01 3.86 -9.333543772e-01 -9.333543772e-01 3.88 -8.974995549e-01 -8.974995549e-01 3.90 -8.626279693e-01 -8.626279693e-01 3.92 -8.286377656e-01 -8.286377656e-01 3.94 -7.956322312e-01 -7.956322312e-01 3.96 -7.646228398e-01 -7.646228398e-01 3.98 -7.352796694e-01 -7.352796694e-01 4.00 -7.055114813e-01 -7.055114813e-01 4.02 -6.747521432e-01 -6.747521432e-01 4.04 -6.432711966e-01 -6.432711966e-01 4.06 -6.123640131e-01 -6.123640131e-01 4.08 -5.828814821e-01 -5.828814821e-01 4.10 -5.550207044e-01 -5.550207044e-01 4.12 -5.286989014e-01 -5.286989014e-01 4.14 -5.039670428e-01 -5.039670428e-01 4.16 -4.808290076e-01 -4.808290076e-01 4.18 -4.591955595e-01 -4.591955595e-01 4.20 -4.389429768e-01 -4.389429768e-01 4.22 -4.199365176e-01 -4.199365176e-01 4.24 -4.020406483e-01 -4.020406483e-01 4.26 -3.851234046e-01 -3.851234046e-01 4.28 -3.690559516e-01 -3.690559516e-01 4.30 -3.537118060e-01 -3.537118060e-01 4.32 -3.389668748e-01 -3.389668748e-01 4.34 -3.247006806e-01 -3.247006806e-01 4.36 -3.108418832e-01 -3.108418832e-01 4.38 -2.973677491e-01 -2.973677491e-01 4.40 -2.842595000e-01 -2.842595000e-01 4.42 -2.714987624e-01 -2.714987624e-01 4.44 -2.590654446e-01 -2.590654446e-01 4.46 -2.469452174e-01 -2.469452174e-01 4.48 -2.351143708e-01 -2.351143708e-01 4.50 -2.235641178e-01 -2.235641178e-01 4.52 -2.122722425e-01 -2.122722425e-01 4.54 -2.012325177e-01 -2.012325177e-01 4.56 -1.904453471e-01 -1.904453471e-01 4.58 -1.795988630e-01 -1.795988630e-01 4.60 -1.691212761e-01 -1.691212761e-01 4.62 -1.594571075e-01 -1.594571075e-01 4.64 -1.510450122e-01 -1.510450122e-01 4.66 -1.431242870e-01 -1.431242870e-01 4.68 -1.344507955e-01 -1.344507955e-01 4.70 -1.244363841e-01 -1.244363841e-01 4.72 -1.129527296e-01 -1.129527296e-01 4.74 -1.001205498e-01 -1.001205498e-01 4.76 -8.678388712e-02 -8.678388712e-02 4.78 -7.385304219e-02 -7.385304219e-02 4.80 -6.187020422e-02 -6.187020422e-02 4.82 -5.111959226e-02 -5.111959226e-02 4.84 -4.171084206e-02 -4.171084206e-02 4.86 -3.364040095e-02 -3.364040095e-02 4.88 -2.683547826e-02 -2.683547826e-02 4.90 -2.118442705e-02 -2.118442705e-02 4.92 -1.655681737e-02 -1.655681737e-02 4.94 -1.281590052e-02 -1.281590052e-02 4.96 -9.825658842e-03 -9.825658842e-03 4.98 -7.454186328e-03 -7.454186328e-03 5.00 -5.574750974e-03 -5.574750974e-03 5.02 -4.077577854e-03 -4.077577854e-03 5.04 -2.904569786e-03 -2.904569786e-03 5.06 -2.011675517e-03 -2.011675517e-03 5.08 -1.356418897e-03 -1.356418897e-03 5.10 -8.977177191e-04 -8.977177191e-04 5.12 -5.963675592e-04 -5.963675592e-04 5.14 -4.141666314e-04 -4.141666314e-04 5.16 -3.132700749e-04 -3.132700749e-04 5.18 -2.559999919e-04 -2.559999919e-04 5.20 -2.109375000e-04 -2.109375000e-04 5.22 -1.715000000e-04 -1.715000000e-04 5.24 -1.373125000e-04 -1.373125000e-04 5.26 -1.080000000e-04 -1.080000000e-04 5.28 -8.318750000e-05 -8.318750000e-05 5.30 -6.250000000e-05 -6.250000000e-05 5.32 -4.556250000e-05 -4.556250000e-05 5.34 -3.200000000e-05 -3.200000000e-05 5.36 -2.143750000e-05 -2.143750000e-05 5.38 -1.350000000e-05 -1.350000000e-05 5.40 -7.812500000e-06 -7.812500000e-06 5.42 -4.000000000e-06 -4.000000000e-06 5.44 -1.687500000e-06 -1.687500000e-06 5.46 -5.000000001e-07 -5.000000001e-07 5.48 -6.250000005e-08 -6.250000005e-08 5.50 -5.925599067e-12 -5.932096791e-12 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 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