# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = MnNi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan 2.216596351e+02 2.216596351e+02 nan nan 0.74 nan nan nan nan 2.090063994e+02 2.090063994e+02 nan nan 0.76 nan nan nan nan 1.970582233e+02 1.970582233e+02 nan nan 0.78 nan nan nan nan 1.857731492e+02 1.857731492e+02 nan nan 0.80 nan nan nan nan 1.751120943e+02 1.751120943e+02 nan nan 0.82 nan nan nan nan 1.650386294e+02 1.650386294e+02 nan nan 0.84 1.821667993e+02 1.821667993e+02 nan nan 1.555187754e+02 1.555187754e+02 nan nan 0.86 1.711359847e+02 1.711359847e+02 nan nan 1.465208128e+02 1.465208128e+02 nan nan 0.88 1.607270163e+02 1.607270163e+02 nan nan 1.380151064e+02 1.380151064e+02 nan nan 0.90 1.509042837e+02 1.509042837e+02 nan nan 1.299739441e+02 1.299739441e+02 nan nan 0.92 1.416344796e+02 1.416344796e+02 2.912517235e+02 2.912517235e+02 1.223713876e+02 1.223713876e+02 nan nan 0.94 1.328864206e+02 1.328864206e+02 2.727673102e+02 2.727673102e+02 1.151831361e+02 1.151831361e+02 2.926768703e+02 2.926768703e+02 0.96 1.246308828e+02 1.246308828e+02 2.553831643e+02 2.553831643e+02 1.083864010e+02 1.083864010e+02 2.746181564e+02 2.746181564e+02 0.98 1.168404519e+02 1.168404519e+02 2.390346544e+02 2.390346544e+02 1.019597913e+02 1.019597913e+02 2.576004310e+02 2.576004310e+02 1.00 1.094893862e+02 1.094893862e+02 2.236611075e+02 2.236611075e+02 9.588320886e+01 9.588320886e+01 2.415644530e+02 2.415644530e+02 1.02 1.025534921e+02 1.025534921e+02 2.092055393e+02 2.092055393e+02 9.013775267e+01 9.013775267e+01 2.264545351e+02 2.264545351e+02 1.04 9.601000988e+01 9.601000988e+01 1.956144052e+02 1.956144052e+02 8.470563142e+01 8.470563142e+01 2.122183006e+02 2.122183006e+02 1.06 8.983751057e+01 8.983751057e+01 1.828373704e+02 1.828373704e+02 7.957008365e+01 7.957008365e+01 1.988064602e+02 1.988064602e+02 1.08 8.401580152e+01 8.401580152e+01 1.708270980e+02 1.708270980e+02 7.471530488e+01 7.471530488e+01 1.861726056e+02 1.861726056e+02 1.10 7.852584046e+01 7.852584046e+01 1.595390530e+02 1.595390530e+02 7.012638100e+01 7.012638100e+01 1.742730198e+02 1.742730198e+02 1.12 7.334965719e+01 7.334965719e+01 1.489313212e+02 1.489313212e+02 6.578922742e+01 6.578922742e+01 1.630665020e+02 1.630665020e+02 1.14 6.847028211e+01 6.847028211e+01 1.389644421e+02 1.389644421e+02 6.169053339e+01 6.169053339e+01 1.525142061e+02 1.525142061e+02 1.16 6.387168090e+01 6.387168090e+01 1.296012538e+02 1.296012538e+02 5.781771110e+01 5.781771110e+01 1.425794916e+02 1.425794916e+02 1.18 5.953869475e+01 5.953869475e+01 1.208067496e+02 1.208067496e+02 5.415884892e+01 5.415884892e+01 1.332277861e+02 1.332277861e+02 1.20 5.545698565e+01 5.545698565e+01 1.125479447e+02 1.125479447e+02 5.070266871e+01 5.070266871e+01 1.244264574e+02 1.244264574e+02 1.22 5.161298604e+01 5.161298604e+01 1.047937531e+02 1.047937531e+02 4.743848649e+01 4.743848649e+01 1.161446962e+02 1.161446962e+02 1.24 4.799385258e+01 4.799385258e+01 9.751487211e+01 9.751487211e+01 4.435617640e+01 4.435617640e+01 1.083534059e+02 1.083534059e+02 1.26 4.458742353e+01 4.458742353e+01 9.068367614e+01 9.068367614e+01 4.144613760e+01 4.144613760e+01 1.010251016e+02 1.010251016e+02 1.28 4.138217934e+01 4.138217934e+01 8.427411663e+01 8.427411663e+01 3.869926379e+01 3.869926379e+01 9.413381532e+01 9.413381532e+01 1.30 3.836720617e+01 3.836720617e+01 7.826162940e+01 7.826162940e+01 3.610691519e+01 3.610691519e+01 8.765500841e+01 8.765500841e+01 1.32 3.553216205e+01 3.553216205e+01 7.262304789e+01 7.262304789e+01 3.366089276e+01 3.366089276e+01 8.156548921e+01 8.156548921e+01 1.34 3.286724543e+01 3.286724543e+01 6.733652205e+01 6.733652205e+01 3.135341444e+01 3.135341444e+01 7.584333670e+01 7.584333670e+01 1.36 3.036316586e+01 3.036316586e+01 6.238144248e+01 6.238144248e+01 2.917709325e+01 2.917709325e+01 7.046782898e+01 7.046782898e+01 1.38 2.801111655e+01 2.801111655e+01 5.773836933e+01 5.773836933e+01 2.712491713e+01 2.712491713e+01 6.541937624e+01 6.541937624e+01 1.40 2.580274883e+01 2.580274883e+01 5.338896564e+01 5.338896564e+01 2.519023025e+01 2.519023025e+01 6.067945810e+01 6.067945810e+01 1.42 2.373014806e+01 2.373014806e+01 4.931593477e+01 4.931593477e+01 2.336671576e+01 2.336671576e+01 5.623056466e+01 5.623056466e+01 1.44 2.178581112e+01 2.178581112e+01 4.550296160e+01 4.550296160e+01 2.164837980e+01 2.164837980e+01 5.205614123e+01 5.205614123e+01 1.46 1.996262518e+01 1.996262518e+01 4.193465730e+01 4.193465730e+01 2.002953660e+01 2.002953660e+01 4.814053634e+01 4.814053634e+01 1.48 1.825384769e+01 1.825384769e+01 3.859650730e+01 3.859650730e+01 1.850479457e+01 1.850479457e+01 4.446895280e+01 4.446895280e+01 1.50 1.665308757e+01 1.665308757e+01 3.547482238e+01 3.547482238e+01 1.706904328e+01 1.706904328e+01 4.102740158e+01 4.102740158e+01 1.52 1.515428733e+01 1.515428733e+01 3.255669250e+01 3.255669250e+01 1.571744119e+01 1.571744119e+01 3.780265838e+01 3.780265838e+01 1.54 1.375170628e+01 1.375170628e+01 2.982994342e+01 2.982994342e+01 1.444540397e+01 1.444540397e+01 3.478222257e+01 3.478222257e+01 1.56 1.243990455e+01 1.243990455e+01 2.728309563e+01 2.728309563e+01 1.324859341e+01 1.324859341e+01 3.195427850e+01 3.195427850e+01 1.58 1.121372798e+01 1.121372798e+01 2.490532573e+01 2.490532573e+01 1.212290675e+01 1.212290675e+01 2.930765890e+01 2.930765890e+01 1.60 1.006829379e+01 1.006829379e+01 2.268642992e+01 2.268642992e+01 1.106446634e+01 1.106446634e+01 2.683181030e+01 2.683181030e+01 1.62 8.998976988e+00 8.998976988e+00 2.061678953e+01 2.061678953e+01 1.006960965e+01 1.006960965e+01 2.451676033e+01 2.451676033e+01 1.64 8.001397414e+00 8.001397414e+00 1.868733854e+01 1.868733854e+01 9.134879406e+00 9.134879406e+00 2.235308676e+01 2.235308676e+01 1.66 7.071407507e+00 7.071407507e+00 1.688953276e+01 1.688953276e+01 8.257013964e+00 8.257013964e+00 2.033188821e+01 2.033188821e+01 1.68 6.205080620e+00 6.205080620e+00 1.521532083e+01 1.521532083e+01 7.432937788e+00 7.432937788e+00 1.844475640e+01 1.844475640e+01 1.70 5.398699924e+00 5.398699924e+00 1.365711679e+01 1.365711679e+01 6.659752029e+00 6.659752029e+00 1.668374992e+01 1.668374992e+01 1.72 4.648747866e+00 4.648747866e+00 1.220777412e+01 1.220777412e+01 5.934725203e+00 5.934725203e+00 1.504136928e+01 1.504136928e+01 1.74 3.951896119e+00 3.951896119e+00 1.086056120e+01 1.086056120e+01 5.255283958e+00 5.255283958e+00 1.351053341e+01 1.351053341e+01 1.76 3.304996038e+00 3.304996038e+00 9.609138184e+00 9.609138184e+00 4.619003944e+00 4.619003944e+00 1.208455723e+01 1.208455723e+01 1.78 2.705069562e+00 2.705069562e+00 8.447535034e+00 8.447535034e+00 4.023600811e+00 4.023600811e+00 1.075713053e+01 1.075713053e+01 1.80 2.149300566e+00 2.149300566e+00 7.370130831e+00 7.370130831e+00 3.466921366e+00 3.466921366e+00 9.522297859e+00 9.522297859e+00 1.82 1.635026621e+00 1.635026621e+00 6.371634177e+00 6.371634177e+00 2.946934920e+00 2.946934920e+00 8.374439513e+00 8.374439513e+00 1.84 1.159731156e+00 1.159731156e+00 5.447064678e+00 5.447064678e+00 2.461724886e+00 2.461724886e+00 7.308253479e+00 7.308253479e+00 1.86 7.210359997e-01 7.210359997e-01 4.591735431e+00 4.591735431e+00 2.009480653e+00 2.009480653e+00 6.318738332e+00 6.318738332e+00 1.88 3.166942714e-01 3.166942714e-01 3.801236468e+00 3.801236468e+00 1.588489801e+00 1.588489801e+00 5.401177019e+00 5.401177019e+00 1.90 -5.541637157e-02 -5.541637157e-02 3.071419111e+00 3.071419111e+00 1.197130698e+00 1.197130698e+00 4.551121488e+00 4.551121488e+00 1.92 -3.973001683e-01 -3.973001683e-01 2.398381167e+00 2.398381167e+00 8.338655119e-01 8.338655119e-01 3.764378112e+00 3.764378112e+00 1.94 -7.108493739e-01 -7.108493739e-01 1.778452949e+00 1.778452949e+00 4.972336879e-01 4.972336879e-01 3.036993873e+00 3.036993873e+00 1.96 -9.978500826e-01 -9.978500826e-01 1.208184055e+00 1.208184055e+00 1.858459070e-01 1.858459070e-01 2.365243268e+00 2.365243268e+00 1.98 -1.259987766e+00 -1.259987766e+00 6.843308673e-01 6.843308673e-01 -1.016214463e-01 -1.016214463e-01 1.745615893e+00 1.745615893e+00 2.00 -1.498852542e+00 -1.498852542e+00 2.038447485e-01 2.038447485e-01 -3.664313004e-01 -3.664313004e-01 1.174804684e+00 1.174804684e+00 2.02 -1.715944185e+00 -1.715944185e+00 -2.361391183e-01 -2.361391183e-01 -6.097903956e-01 -6.097903956e-01 6.496947686e-01 6.496947687e-01 2.04 -1.912676887e+00 -1.912676887e+00 -6.383122763e-01 -6.383122763e-01 -8.328532747e-01 -8.328532747e-01 1.673529000e-01 1.673529000e-01 2.06 -2.090383792e+00 -2.090383792e+00 -1.005202956e+00 -1.005202956e+00 -1.036725784e+00 -1.036725784e+00 -2.749825506e-01 -2.749825506e-01 2.08 -2.250321294e+00 -2.250321294e+00 -1.339185485e+00 -1.339185485e+00 -1.222468108e+00 -1.222468108e+00 -6.799110753e-01 -6.799110753e-01 2.10 -2.393673132e+00 -2.393673132e+00 -1.642489181e+00 -1.642489181e+00 -1.391097377e+00 -1.391097377e+00 -1.049879011e+00 -1.049879011e+00 2.12 -2.521554274e+00 -2.521554274e+00 -1.917206747e+00 -1.917206747e+00 -1.543589876e+00 -1.543589876e+00 -1.387188046e+00 -1.387188046e+00 2.14 -2.635014611e+00 -2.635014611e+00 -2.165302198e+00 -2.165302198e+00 -1.680882909e+00 -1.680882909e+00 -1.694003277e+00 -1.694003277e+00 2.16 -2.735042464e+00 -2.735042464e+00 -2.388618352e+00 -2.388618352e+00 -1.803876354e+00 -1.803876354e+00 -1.972360835e+00 -1.972360835e+00 2.18 -2.822567911e+00 -2.822567911e+00 -2.588883898e+00 -2.588883898e+00 -1.913433958e+00 -1.913433958e+00 -2.224175112e+00 -2.224175112e+00 2.20 -2.898465953e+00 -2.898465953e+00 -2.767720066e+00 -2.767720066e+00 -2.010384417e+00 -2.010384417e+00 -2.451245592e+00 -2.451245592e+00 2.22 -2.963559511e+00 -2.963559511e+00 -2.926646931e+00 -2.926646931e+00 -2.095522283e+00 -2.095522283e+00 -2.655263327e+00 -2.655263327e+00 2.24 -3.018622274e+00 -3.018622274e+00 -3.067089355e+00 -3.067089355e+00 -2.169608737e+00 -2.169608737e+00 -2.837817057e+00 -2.837817057e+00 2.26 -3.064381405e+00 -3.064381405e+00 -3.190382596e+00 -3.190382596e+00 -2.233372270e+00 -2.233372270e+00 -3.000399010e+00 -3.000399010e+00 2.28 -3.101520102e+00 -3.101520102e+00 -3.297777603e+00 -3.297777603e+00 -2.287509298e+00 -2.287509298e+00 -3.144410377e+00 -3.144410377e+00 2.30 -3.130680028e+00 -3.130680028e+00 -3.390446008e+00 -3.390446008e+00 -2.332684774e+00 -2.332684774e+00 -3.271166507e+00 -3.271166507e+00 2.32 -3.152463619e+00 -3.152463619e+00 -3.469484836e+00 -3.469484836e+00 -2.369903747e+00 -2.369903747e+00 -3.381901803e+00 -3.381901803e+00 2.34 -3.167436270e+00 -3.167436270e+00 -3.535920952e+00 -3.535920952e+00 -2.402366894e+00 -2.402366894e+00 -3.477774370e+00 -3.477774370e+00 2.36 -3.176128404e+00 -3.176128404e+00 -3.590715243e+00 -3.590715243e+00 -2.425989415e+00 -2.425989415e+00 -3.559870394e+00 -3.559870394e+00 2.38 -3.179037441e+00 -3.179037441e+00 -3.634766573e+00 -3.634766573e+00 -2.441270518e+00 -2.441270518e+00 -3.629208292e+00 -3.629208292e+00 2.40 -3.176629651e+00 -3.176629651e+00 -3.668915507e+00 -3.668915507e+00 -2.450461678e+00 -2.450461678e+00 -3.686742630e+00 -3.686742630e+00 2.42 -3.169341924e+00 -3.169341924e+00 -3.693947818e+00 -3.693947818e+00 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