# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Oliveira-D-S-Kuritza-D-P-Zavarize-M-et-al--Ga-P # implementation = 2025--Oliveira-D-S--Ga-P--LAMMPS--ipr1 # composition = GaP # 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 2025-12-17 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan 5.453299510e+02 5.453299510e+02 nan nan 0.74 nan nan nan nan nan nan 4.992068860e+02 4.992068860e+02 nan nan 0.76 nan nan nan nan nan nan 4.597932264e+02 4.597932264e+02 nan nan 0.78 nan nan nan nan nan nan 4.246237395e+02 4.246237395e+02 nan nan 0.80 nan nan nan nan nan nan 3.892473483e+02 3.892473483e+02 nan nan 0.82 nan nan nan nan 3.258320215e+02 3.258320215e+02 3.528971264e+02 3.528971264e+02 nan nan 0.84 nan nan nan nan 2.953408335e+02 2.953408335e+02 3.174313050e+02 3.174313050e+02 nan nan 0.86 nan nan nan nan 2.679128021e+02 2.679128021e+02 2.835275281e+02 2.835275281e+02 nan nan 0.88 nan nan nan nan 2.431795134e+02 2.431795134e+02 2.523522782e+02 2.523522782e+02 nan nan 0.90 nan nan nan nan 2.207935711e+02 2.207935711e+02 2.252094695e+02 2.252094695e+02 nan nan 0.92 3.589780808e+02 3.589780808e+02 nan nan 2.005055273e+02 2.005055273e+02 2.020366230e+02 2.020366230e+02 nan nan 0.94 3.286754383e+02 3.286754383e+02 nan nan 1.833220598e+02 1.833220598e+02 1.833904155e+02 1.833904155e+02 nan nan 0.96 3.010304025e+02 3.010304025e+02 nan nan -2.064539999e+05 -2.064539999e+05 -1.192500470e+05 -1.192500470e+05 nan nan 0.98 2.758004473e+02 2.758004473e+02 nan nan -8.720565979e+05 -8.720565979e+05 -5.390331300e+05 -5.390331300e+05 nan nan 1.00 2.526942144e+02 2.526942144e+02 nan nan -1.095659029e+06 -1.095659029e+06 -8.220699533e+05 -8.220699533e+05 nan nan 1.02 2.314276297e+02 2.314276297e+02 nan nan -8.194360289e+05 -8.194360289e+05 -7.003882741e+05 -7.003882741e+05 nan nan 1.04 2.118025728e+02 2.118025728e+02 3.074402362e+02 3.074402362e+02 -3.964740183e+05 -3.964740183e+05 -3.548106038e+05 -3.548106038e+05 1.164644290e+03 1.164644290e+03 1.06 1.937125651e+02 1.937125651e+02 2.833745225e+02 2.833745225e+02 -1.052253717e+05 -1.052253717e+05 -9.840789245e+04 -9.840789245e+04 1.042163605e+03 1.042163605e+03 1.08 1.771198793e+02 1.771198793e+02 2.613825900e+02 2.613825900e+02 -5.382170144e+03 -5.382170144e+03 -8.070414197e+03 -8.070414197e+03 9.264338808e+02 9.264338808e+02 1.10 1.619278496e+02 1.619278496e+02 2.412585404e+02 2.412585404e+02 8.709447588e+01 8.709447588e+01 8.844859296e+01 8.844859296e+01 8.181603590e+02 8.181603590e+02 1.12 1.480161359e+02 1.480161359e+02 2.228087401e+02 2.228087401e+02 7.917322656e+01 7.917322656e+01 8.000786012e+01 8.000786012e+01 7.188287593e+02 7.188287593e+02 1.14 1.353139831e+02 1.353139831e+02 2.057972683e+02 2.057972683e+02 7.290101105e+01 7.290101105e+01 7.351584919e+01 7.351584919e+01 6.301570915e+02 6.301570915e+02 1.16 1.237269372e+02 1.237269372e+02 1.900622159e+02 1.900622159e+02 6.711107836e+01 6.711107836e+01 6.763314917e+01 6.763314917e+01 5.524834160e+02 5.524834160e+02 1.18 1.131342106e+02 1.131342106e+02 1.755412937e+02 1.755412937e+02 6.186996051e+01 6.186996051e+01 6.226897057e+01 6.226897057e+01 4.864305253e+02 4.864305253e+02 1.20 1.034330082e+02 1.034330082e+02 1.621083928e+02 1.621083928e+02 5.710392784e+01 5.710392784e+01 5.736293133e+01 5.736293133e+01 4.271895658e+02 4.271895658e+02 1.22 9.455658410e+01 9.455658410e+01 1.496095564e+02 1.496095564e+02 5.271036614e+01 5.271036613e+01 5.285002825e+01 5.285002825e+01 3.750020108e+02 3.750020108e+02 1.24 8.644379383e+01 8.644379383e+01 1.379376406e+02 1.379376406e+02 4.862766139e+01 4.862766139e+01 4.868557894e+01 4.868557894e+01 3.281374314e+02 3.281374314e+02 1.26 7.904030327e+01 7.904030327e+01 1.270428380e+02 1.270428380e+02 4.484997792e+01 4.484997792e+01 4.485449897e+01 4.485449897e+01 2.861372694e+02 2.861372694e+02 1.28 7.228277639e+01 7.228277639e+01 1.168863300e+02 1.168863300e+02 4.136385616e+01 4.136385616e+01 4.133769474e+01 4.133769474e+01 2.497381631e+02 2.497381631e+02 1.30 6.609102468e+01 6.609102468e+01 1.074329838e+02 1.074329838e+02 3.814188565e+01 3.814188565e+01 3.809891208e+01 3.809891208e+01 2.172611694e+02 2.172611694e+02 1.32 6.039496639e+01 6.039496639e+01 9.864120792e+01 9.864120792e+01 3.515536392e+01 3.515536392e+01 3.510181070e+01 3.510181070e+01 1.880587562e+02 1.880587562e+02 1.34 5.516142229e+01 5.516142229e+01 9.045527714e+01 9.045527714e+01 3.237438239e+01 3.237438239e+01 3.231816126e+01 3.231816126e+01 1.624373275e+02 1.624373275e+02 1.36 5.036384888e+01 5.036384888e+01 8.281330517e+01 8.281330517e+01 2.976938657e+01 2.976938657e+01 2.971895210e+01 2.971895210e+01 1.401084927e+02 1.401084927e+02 1.38 4.596085489e+01 4.596085489e+01 7.568927719e+01 7.568927719e+01 2.732759494e+01 2.732759494e+01 2.728593194e+01 2.728593194e+01 1.204399662e+02 1.204399662e+02 1.40 4.190925090e+01 4.190925090e+01 6.907994015e+01 6.907994015e+01 2.504786371e+01 2.504786371e+01 2.501153764e+01 2.501153764e+01 1.031380198e+02 1.031380198e+02 1.42 3.818185607e+01 3.818185607e+01 6.298507258e+01 6.298507258e+01 2.293776427e+01 2.293776427e+01 2.289472278e+01 2.289472278e+01 8.846528316e+01 8.846528316e+01 1.44 3.476124751e+01 3.476124751e+01 5.736349136e+01 5.736349136e+01 2.098266514e+01 2.098266514e+01 2.092673125e+01 2.092673125e+01 7.631542399e+01 7.631542399e+01 1.46 3.162519107e+01 3.162519107e+01 5.216526169e+01 5.216526169e+01 1.916154682e+01 1.916154682e+01 1.909729956e+01 1.909729956e+01 6.627519770e+01 6.627519770e+01 1.48 2.874361924e+01 2.874361924e+01 4.735835016e+01 4.735835016e+01 1.746120327e+01 1.746120327e+01 1.739528404e+01 1.739528404e+01 5.809059932e+01 5.809059932e+01 1.50 2.608119941e+01 2.608119941e+01 4.292393310e+01 4.292393310e+01 1.587503281e+01 1.587503281e+01 1.581042629e+01 1.581042629e+01 5.150782104e+01 5.150782104e+01 1.52 2.360729293e+01 2.360729293e+01 3.884547115e+01 3.884547115e+01 1.439654793e+01 1.439654793e+01 1.433355142e+01 1.433355142e+01 4.616640508e+01 4.616640508e+01 1.54 2.130991800e+01 2.130991800e+01 3.510470081e+01 3.510470081e+01 1.301869648e+01 1.301869648e+01 1.295309240e+01 1.295309240e+01 4.176671276e+01 4.176671276e+01 1.56 1.918436307e+01 1.918436307e+01 3.166722235e+01 3.166722235e+01 1.172792894e+01 1.172792894e+01 1.165830757e+01 1.165830757e+01 3.808134714e+01 3.808134714e+01 1.58 1.722603269e+01 1.722603269e+01 2.849546535e+01 2.849546535e+01 1.051091253e+01 1.051091253e+01 1.044261392e+01 1.044261392e+01 3.497401916e+01 3.497401916e+01 1.60 1.542735908e+01 1.542735908e+01 2.556539053e+01 2.556539053e+01 9.361205539e+00 9.361205539e+00 9.301347585e+00 9.301347585e+00 3.232158231e+01 3.232158231e+01 1.62 1.378131536e+01 1.378131536e+01 2.286555145e+01 2.286555145e+01 8.279577029e+00 8.279577029e+00 8.230796921e+00 8.230796921e+00 2.990430483e+01 2.990430483e+01 1.64 1.227546839e+01 1.227546839e+01 2.038216483e+01 2.038216483e+01 7.264666712e+00 7.264666712e+00 7.225713766e+00 7.225713766e+00 2.765407598e+01 2.765407598e+01 1.66 1.088912613e+01 1.088912613e+01 1.810272227e+01 1.810272227e+01 6.315249050e+00 6.315249050e+00 6.282429429e+00 6.282429429e+00 2.545467405e+01 2.545467405e+01 1.68 9.606878000e+00 9.606878000e+00 1.601662027e+01 1.601662027e+01 5.431715420e+00 5.431715420e+00 5.399601407e+00 5.399601407e+00 2.319360061e+01 2.319360061e+01 1.70 8.421911208e+00 8.421911208e+00 1.411172858e+01 1.411172858e+01 4.613097593e+00 4.613097593e+00 4.575688258e+00 4.575688258e+00 2.084288897e+01 2.084288897e+01 1.72 7.328699930e+00 7.328699930e+00 1.237040282e+01 1.237040282e+01 3.856962182e+00 3.856962182e+00 3.809913295e+00 3.809913295e+00 1.848435212e+01 1.848435212e+01 1.74 6.322740770e+00 6.322740770e+00 1.076835896e+01 1.076835896e+01 3.156309081e+00 3.156309081e+00 3.099126929e+00 3.099126929e+00 1.618973320e+01 1.618973320e+01 1.76 5.396664785e+00 5.396664785e+00 9.286958217e+00 9.286958217e+00 2.502789794e+00 2.502789794e+00 2.438077951e+00 2.438077951e+00 1.395951527e+01 1.395951527e+01 1.78 4.534101100e+00 4.534101100e+00 7.911874984e+00 7.911874984e+00 1.889848766e+00 1.889848766e+00 1.820829759e+00 1.820829759e+00 1.184800579e+01 1.184800579e+01 1.80 3.715821361e+00 3.715821361e+00 6.629349600e+00 6.629349600e+00 1.311191531e+00 1.311191531e+00 1.240819810e+00 1.240819810e+00 9.888642660e+00 9.888642660e+00 1.82 2.928664921e+00 2.928664921e+00 5.425589662e+00 5.425589662e+00 7.607628620e-01 7.607628620e-01 6.928992325e-01 6.928992325e-01 8.094742931e+00 8.094742931e+00 1.84 2.176273622e+00 2.176273622e+00 4.298269306e+00 4.298269306e+00 2.383857813e-01 2.383857813e-01 1.769896721e-01 1.769896721e-01 6.471015387e+00 6.471015387e+00 1.86 1.463107600e+00 1.463107600e+00 3.249832166e+00 3.249832166e+00 -2.529317388e-01 -2.529317388e-01 -3.048055594e-01 -3.048055594e-01 5.019962439e+00 5.019962439e+00 1.88 7.928432875e-01 7.928432875e-01 2.283426027e+00 2.283426027e+00 -7.099591264e-01 -7.099591264e-01 -7.513893909e-01 -7.513893909e-01 3.739363719e+00 3.739363719e+00 1.90 1.687995419e-01 1.687995419e-01 1.401983598e+00 1.401983598e+00 -1.130115877e+00 -1.130115877e+00 -1.162423805e+00 -1.162423805e+00 2.609718686e+00 2.609718686e+00 1.92 -4.037900658e-01 -4.037900658e-01 6.070954263e-01 6.070954263e-01 -1.511625329e+00 -1.511625329e+00 -1.538162065e+00 -1.538162065e+00 1.605200222e+00 1.605200222e+00 1.94 -9.207792850e-01 -9.207792850e-01 -1.010350519e-01 -1.010350519e-01 -1.854186436e+00 -1.854186436e+00 -1.877883186e+00 -1.877883186e+00 7.114031684e-01 7.114031684e-01 1.96 -1.382865943e+00 -1.382865943e+00 -7.270426424e-01 -7.270426424e-01 -2.160254757e+00 -2.160254757e+00 -2.183135371e+00 -2.183135371e+00 -6.783694552e-02 -6.783694552e-02 1.98 -1.794678536e+00 -1.794678536e+00 -1.280236385e+00 -1.280236385e+00 -2.434332723e+00 -2.434332723e+00 -2.456968414e+00 -2.456968414e+00 -7.388314661e-01 -7.388314661e-01 2.00 -2.160316154e+00 -2.160316154e+00 -1.769011583e+00 -1.769011583e+00 -2.680038399e+00 -2.680038399e+00 -2.701495247e+00 -2.701495247e+00 -1.313562693e+00 -1.313562693e+00 2.02 -2.480802914e+00 -2.480802914e+00 -2.195821896e+00 -2.195821896e+00 -2.897547238e+00 -2.897547238e+00 -2.916684067e+00 -2.916684067e+00 -1.803631586e+00 -1.803631586e+00 2.04 -2.757320284e+00 -2.757320284e+00 -2.562347777e+00 -2.562347777e+00 -3.086769223e+00 -3.086769223e+00 -3.102981000e+00 -3.102981000e+00 -2.221092538e+00 -2.221092538e+00 2.06 -2.992601274e+00 -2.992601274e+00 -2.871357398e+00 -2.871357398e+00 -3.248471369e+00 -3.248471369e+00 -3.261480472e+00 -3.261480472e+00 -2.577242655e+00 -2.577242655e+00 2.08 -3.190029531e+00 -3.190029531e+00 -3.126987499e+00 -3.126987499e+00 -3.384699233e+00 -3.384699233e+00 -3.394388352e+00 -3.394388352e+00 -2.881096004e+00 -2.881096004e+00 2.10 -3.353066606e+00 -3.353066606e+00 -3.336269463e+00 -3.336269463e+00 -3.499462371e+00 -3.499462371e+00 -3.505579767e+00 -3.505579767e+00 -3.138687866e+00 -3.138687866e+00 2.12 -3.485517736e+00 -3.485517736e+00 -3.507944894e+00 -3.507944894e+00 -3.597466550e+00 -3.597466550e+00 -3.599469892e+00 -3.599469892e+00 -3.356242856e+00 -3.356242856e+00 2.14 -3.590331141e+00 -3.590331141e+00 -3.649597267e+00 -3.649597267e+00 -3.681494686e+00 -3.681494686e+00 -3.678873524e+00 -3.678873524e+00 -3.538661798e+00 -3.538661798e+00 2.16 -3.670215664e+00 -3.670215664e+00 -3.767854119e+00 -3.767854119e+00 -3.753495272e+00 -3.753495272e+00 -3.746097117e+00 -3.746097117e+00 -3.688686880e+00 -3.688686880e+00 2.18 -3.729815989e+00 -3.729815989e+00 -3.868228774e+00 -3.868228774e+00 -3.815553379e+00 -3.815553379e+00 -3.803089547e+00 -3.803089547e+00 -3.808913324e+00 -3.808913324e+00 2.20 -3.774415263e+00 -3.774415263e+00 -3.954629482e+00 -3.954629482e+00 -3.878623039e+00 -3.878623039e+00 -3.858336145e+00 -3.858336145e+00 -3.903464698e+00 -3.903464698e+00 2.22 -3.808497682e+00 -3.808497682e+00 -4.029478500e+00 -4.029478500e+00 -3.946436930e+00 -3.946436930e+00 -3.918260842e+00 -3.918260842e+00 -3.976316306e+00 -3.976316306e+00 2.24 -3.834851715e+00 -3.834851715e+00 -4.092128665e+00 -4.092128665e+00 -4.011211733e+00 -4.011211733e+00 -3.976612361e+00 -3.976612361e+00 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