# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Chrobak-D-Majtyka-Pilat-A-Ziolkowski-G-Chrobak-A--In-P # implementation = 2022--Chrobak-D--In-P--LAMMPS--ipr1 # composition = InP # 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 2023-02-07 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 2.172621783e+03 2.172621783e+03 nan nan 0.64 nan nan nan nan 1.934323624e+03 1.934323624e+03 nan nan 0.66 nan nan nan nan 1.727534078e+03 1.727534078e+03 nan nan 0.68 nan nan nan nan 1.547317388e+03 1.547317388e+03 nan nan 0.70 nan nan nan nan 1.389420370e+03 1.389420370e+03 nan nan 0.72 2.079846532e+03 2.079846532e+03 nan nan 1.250828603e+03 1.250828603e+03 nan nan 0.74 1.876565723e+03 1.876565723e+03 nan nan 1.128181649e+03 1.128181649e+03 nan nan 0.76 1.696958328e+03 1.696958328e+03 nan nan 1.019525860e+03 1.019525860e+03 nan nan 0.78 1.537766319e+03 1.537766319e+03 2.133203978e+03 2.133203978e+03 9.243893963e+02 9.243893963e+02 nan nan 0.80 1.394648233e+03 1.394648233e+03 1.938160762e+03 1.938160762e+03 8.389515718e+02 8.389515718e+02 2.083662637e+03 2.083662637e+03 0.82 1.267231646e+03 1.267231646e+03 1.763842297e+03 1.763842297e+03 7.625375697e+02 7.625375697e+02 1.897373438e+03 1.897373438e+03 0.84 1.154713189e+03 1.154713189e+03 1.608928010e+03 1.608928010e+03 6.950882068e+02 6.950882068e+02 1.730313530e+03 1.730313530e+03 0.86 1.053902986e+03 1.053902986e+03 1.469338645e+03 1.469338645e+03 6.346767269e+02 6.346767269e+02 1.580522083e+03 1.580522083e+03 0.88 9.631936065e+02 9.631936065e+02 1.343103165e+03 1.343103165e+03 5.801058539e+02 5.801058539e+02 1.444467917e+03 1.444467917e+03 0.90 8.812617788e+02 8.812617788e+02 1.229878785e+03 1.229878785e+03 5.312314117e+02 5.312314117e+02 1.321513395e+03 1.321513395e+03 0.92 8.067065695e+02 8.067065695e+02 1.127749036e+03 1.127749036e+03 4.872024249e+02 4.872024249e+02 1.211320828e+03 1.211320828e+03 0.94 7.393762728e+02 7.393762728e+02 1.035241122e+03 1.035241122e+03 4.473266372e+02 4.473266372e+02 1.111804455e+03 1.111804455e+03 0.96 6.788873420e+02 6.788873420e+02 9.501718957e+02 9.501718957e+02 4.105511477e+02 4.105511477e+02 1.021431882e+03 1.021431882e+03 0.98 6.239655491e+02 6.239655491e+02 8.727365479e+02 8.727365479e+02 3.770994240e+02 3.770994240e+02 9.389719013e+02 9.389719013e+02 1.00 5.736448808e+02 5.736448808e+02 8.034586340e+02 8.034586340e+02 3.473731405e+02 3.473731405e+02 8.638789535e+02 8.638789535e+02 1.02 5.281607932e+02 5.281607932e+02 7.406163160e+02 7.406163160e+02 3.204701485e+02 3.204701485e+02 7.958026076e+02 7.958026076e+02 1.04 4.871383335e+02 4.871383335e+02 6.832714080e+02 6.832714080e+02 2.958184193e+02 2.958184193e+02 7.337283402e+02 7.337283402e+02 1.06 4.496266967e+02 4.496266967e+02 6.307627869e+02 6.307627869e+02 2.730211552e+02 2.730211552e+02 6.766636407e+02 6.766636407e+02 1.08 4.150650872e+02 4.150650872e+02 5.824014173e+02 5.824014173e+02 2.519214221e+02 2.519214221e+02 6.243973806e+02 6.243973806e+02 1.10 3.827884473e+02 3.827884473e+02 5.375908594e+02 5.375908594e+02 2.324680280e+02 2.324680280e+02 5.766365596e+02 5.766365596e+02 1.12 3.533649405e+02 3.533649405e+02 4.967739474e+02 4.967739474e+02 2.148416843e+02 2.148416843e+02 5.329411968e+02 5.329411968e+02 1.14 3.270369051e+02 3.270369051e+02 4.598719290e+02 4.598719290e+02 1.989590294e+02 1.989590294e+02 4.929695830e+02 4.929695830e+02 1.16 3.030207320e+02 3.030207320e+02 4.259645332e+02 4.259645332e+02 1.844034306e+02 1.844034306e+02 4.563537755e+02 4.563537755e+02 1.18 2.808988280e+02 2.808988280e+02 3.947233614e+02 3.947233614e+02 1.709734724e+02 1.709734724e+02 4.226285394e+02 4.226285394e+02 1.20 2.604465940e+02 2.604465940e+02 3.660221806e+02 3.660221806e+02 1.585703801e+02 1.585703801e+02 3.911897789e+02 3.911897789e+02 1.22 2.414064273e+02 2.414064273e+02 3.395691269e+02 3.395691269e+02 1.470210374e+02 1.470210374e+02 3.621548141e+02 3.621548141e+02 1.24 2.237317845e+02 2.237317845e+02 3.150715076e+02 3.150715076e+02 1.361933665e+02 1.361933665e+02 3.355031459e+02 3.355031459e+02 1.26 2.074966464e+02 2.074966464e+02 2.924540074e+02 2.924540074e+02 1.261838149e+02 1.261838149e+02 3.109158580e+02 3.109158580e+02 1.28 1.926560199e+02 1.926560199e+02 2.715430202e+02 2.715430202e+02 1.169997871e+02 1.169997871e+02 2.882018572e+02 2.882018572e+02 1.30 1.789377217e+02 1.789377217e+02 2.518163737e+02 2.518163737e+02 1.083034571e+02 1.083034571e+02 2.673585912e+02 2.673585912e+02 1.32 1.662292956e+02 1.662292956e+02 2.334581291e+02 2.334581291e+02 1.001860581e+02 1.001860581e+02 2.482005752e+02 2.482005752e+02 1.34 1.544486862e+02 1.544486862e+02 2.166374505e+02 2.166374505e+02 9.280603587e+01 9.280603587e+01 2.305391173e+02 2.305391173e+02 1.36 1.435213729e+02 1.435213729e+02 2.013172882e+02 2.013172882e+02 8.614353246e+01 8.614353246e+01 2.142077498e+02 2.142077498e+02 1.38 1.333795959e+02 1.333795959e+02 1.871703932e+02 1.871703932e+02 7.997142326e+01 7.997142326e+01 1.990561592e+02 1.990561592e+02 1.40 1.239391500e+02 1.239391500e+02 1.741139564e+02 1.741139564e+02 7.422640983e+01 7.422640983e+01 1.849447298e+02 1.849447298e+02 1.42 1.150736674e+02 1.150736674e+02 1.620050845e+02 1.620050845e+02 6.887696334e+01 6.887696334e+01 1.717130201e+02 1.717130201e+02 1.44 1.067474894e+02 1.067474894e+02 1.507456367e+02 1.507456367e+02 6.389417023e+01 6.389417023e+01 1.593972954e+02 1.593972954e+02 1.46 9.873735712e+01 9.873735712e+01 1.402662234e+02 1.402662234e+02 5.925148434e+01 5.925148434e+01 1.480311461e+02 1.480311461e+02 1.48 9.121989727e+01 9.121989727e+01 1.304780333e+02 1.304780333e+02 5.492051088e+01 5.492051088e+01 1.375298798e+02 1.375298798e+02 1.50 8.434000472e+01 8.434000472e+01 1.213236832e+02 1.213236832e+02 5.084550073e+01 5.084550073e+01 1.276763477e+02 1.276763477e+02 1.52 7.819704506e+01 7.819704506e+01 1.127872843e+02 1.127872843e+02 4.702062011e+01 4.702062011e+01 1.184349681e+02 1.184349681e+02 1.54 7.264157798e+01 7.264157798e+01 1.048636525e+02 1.048636525e+02 4.346132307e+01 4.346132307e+01 1.098853397e+02 1.098853397e+02 1.56 6.749351705e+01 6.749351705e+01 9.752936992e+01 9.752936992e+01 4.017762066e+01 4.017762066e+01 1.020554620e+02 1.020554620e+02 1.58 6.269366755e+01 6.269366755e+01 9.070677826e+01 9.070677826e+01 3.713449602e+01 3.713449602e+01 9.485182545e+01 9.485182545e+01 1.60 5.821265836e+01 5.821265836e+01 8.434605212e+01 8.434605212e+01 3.429546549e+01 3.429546549e+01 8.814946510e+01 8.814946510e+01 1.62 5.402882446e+01 5.402882446e+01 7.841457379e+01 7.841457379e+01 3.164664750e+01 3.164664750e+01 8.190305074e+01 8.190305074e+01 1.64 5.012208476e+01 5.012208476e+01 7.288222760e+01 7.288222760e+01 2.917518318e+01 2.917518318e+01 7.608051659e+01 7.608051659e+01 1.66 4.647381345e+01 4.647381345e+01 6.772118769e+01 6.772118769e+01 2.686915147e+01 2.686915147e+01 7.064569255e+01 7.064569255e+01 1.68 4.306672300e+01 4.306672300e+01 6.287320971e+01 6.287320971e+01 2.469805971e+01 2.469805971e+01 6.557064977e+01 6.557064977e+01 1.70 3.988475776e+01 3.988475776e+01 5.812304624e+01 5.812304624e+01 2.253133070e+01 2.253133070e+01 6.083631879e+01 6.083631879e+01 1.72 3.689694108e+01 3.689694108e+01 5.355316869e+01 5.355316869e+01 2.041592866e+01 2.041592866e+01 5.638841011e+01 5.638841011e+01 1.74 3.408197317e+01 3.408197317e+01 4.930302725e+01 4.930302725e+01 1.844276783e+01 1.844276783e+01 5.219857950e+01 5.219857950e+01 1.76 3.144434686e+01 3.144434686e+01 4.547737961e+01 4.547737961e+01 1.668925842e+01 1.668925842e+01 4.826969333e+01 4.826969333e+01 1.78 2.899102740e+01 2.899102740e+01 4.210233628e+01 4.210233628e+01 1.518464947e+01 1.518464947e+01 4.461485232e+01 4.461485232e+01 1.80 2.672425851e+01 2.672425851e+01 3.898606921e+01 3.898606921e+01 1.370250446e+01 1.370250446e+01 4.124618174e+01 4.124618174e+01 1.82 2.462189533e+01 2.462189533e+01 3.603001312e+01 3.603001312e+01 1.210288153e+01 1.210288153e+01 3.808115012e+01 3.808115012e+01 1.84 2.265914604e+01 2.265914604e+01 3.322484443e+01 3.322484443e+01 1.030362772e+01 1.030362772e+01 3.501924783e+01 3.501924783e+01 1.86 2.080754133e+01 2.080754133e+01 3.058878549e+01 3.058878549e+01 8.273448676e+00 8.273448676e+00 3.212778050e+01 3.212778050e+01 1.88 1.900333663e+01 1.900333663e+01 2.815306081e+01 2.815306081e+01 6.470574318e+00 6.470574318e+00 2.947049462e+01 2.947049462e+01 1.90 1.727663885e+01 1.727663885e+01 2.594408954e+01 2.594408954e+01 5.401980353e+00 5.401980353e+00 2.707921595e+01 2.707921595e+01 1.92 1.566703747e+01 1.566703747e+01 2.391353882e+01 2.391353882e+01 4.603374666e+00 4.603374666e+00 2.494534315e+01 2.494534315e+01 1.94 1.420532395e+01 1.420532395e+01 2.201589314e+01 2.201589314e+01 3.863066520e+00 3.863066520e+00 2.297822088e+01 2.297822088e+01 1.96 1.290489387e+01 1.290489387e+01 2.024281539e+01 2.024281539e+01 3.177386763e+00 3.177386763e+00 2.114095584e+01 2.114095584e+01 1.98 1.173450732e+01 1.173450732e+01 1.858649508e+01 1.858649508e+01 2.542885817e+00 2.542885817e+00 1.942495543e+01 1.942495543e+01 2.00 1.064314487e+01 1.064314487e+01 1.703961378e+01 1.703961378e+01 1.956320778e+00 1.956320778e+00 1.780680420e+01 1.780680420e+01 2.02 9.625177347e+00 9.625177347e+00 1.559531301e+01 1.559531301e+01 1.414643271e+00 1.414643271e+00 1.626239786e+01 1.626239786e+01 2.04 8.676048271e+00 8.676048271e+00 1.424716432e+01 1.424716432e+01 9.149880110e-01 9.149880110e-01 1.479682410e+01 1.479682410e+01 2.06 7.782897202e+00 7.782897202e+00 1.298914144e+01 1.298914144e+01 4.546620371e-01 4.546620371e-01 1.342206479e+01 1.342206479e+01 2.08 6.881626070e+00 6.881626070e+00 1.181559436e+01 1.181559436e+01 3.113456964e-02 3.113456963e-02 1.215206462e+01 1.215206462e+01 2.10 5.943496727e+00 5.943496727e+00 1.070935707e+01 1.070935707e+01 -3.968798921e-01 -3.968798921e-01 1.099730255e+01 1.099730255e+01 2.12 4.936230796e+00 4.936230796e+00 9.653005078e+00 9.653005078e+00 -8.802547249e-01 -8.802547249e-01 9.952427226e+00 9.952427226e+00 2.14 3.830466358e+00 3.830466358e+00 8.651923350e+00 8.651923350e+00 -1.394741557e+00 -1.394741557e+00 8.983197938e+00 8.983197938e+00 2.16 2.663046777e+00 2.663046777e+00 7.715155316e+00 7.715155316e+00 -1.875915285e+00 -1.875915285e+00 8.072828132e+00 8.072828132e+00 2.18 1.655259379e+00 1.655259379e+00 6.854304166e+00 6.854304166e+00 -2.244743584e+00 -2.244743584e+00 7.216327009e+00 7.216327009e+00 2.20 1.087688347e+00 1.087688347e+00 6.078509117e+00 6.078509117e+00 -2.497678935e+00 -2.497678935e+00 6.412899255e+00 6.412899255e+00 2.22 6.544899767e-01 6.544899767e-01 5.378501859e+00 5.378501859e+00 -2.688286840e+00 -2.688286840e+00 5.662962199e+00 5.662962199e+00 2.24 2.555442415e-01 2.555442415e-01 4.728809515e+00 4.728809515e+00 -2.857951128e+00 -2.857951128e+00 4.967686818e+00 4.967686818e+00 2.26 -1.113592674e-01 -1.113592674e-01 4.125464727e+00 4.125464727e+00 -3.009249726e+00 -3.009249726e+00 4.328081717e+00 4.328081717e+00 2.28 -4.482974238e-01 -4.482974238e-01 3.565522088e+00 3.565522088e+00 -3.143468595e+00 -3.143468595e+00 3.743822494e+00 3.743822494e+00 2.30 -7.572214291e-01 -7.572214291e-01 3.046217843e+00 3.046217843e+00 -3.261813537e+00 -3.261813537e+00 3.207775584e+00 3.207775584e+00 2.32 -1.039964217e+00 -1.039964217e+00 2.564958602e+00 2.564958602e+00 -3.365414980e+00 -3.365414980e+00 2.710927709e+00 2.710927709e+00 2.34 -1.298247427e+00 -1.298247427e+00 2.119310787e+00 2.119310787e+00 -3.455332474e+00 -3.455332474e+00 2.247269693e+00 2.247269693e+00 2.36 -1.533687969e+00 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