# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = LiNa # 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 nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan 3.225110192e+02 nan nan 0.94 nan nan nan nan 2.981579637e+02 2.981579637e+02 nan nan 0.96 nan nan nan nan 2.759176844e+02 2.759176844e+02 nan nan 0.98 nan nan nan nan 2.555767367e+02 2.555767367e+02 nan nan 1.00 nan nan nan nan 2.369504354e+02 2.369504354e+02 nan nan 1.02 nan nan nan nan 2.198715522e+02 2.198715522e+02 nan nan 1.04 nan nan nan nan 2.041884958e+02 2.041884958e+02 nan nan 1.06 nan nan nan nan 1.897731118e+02 1.897731118e+02 nan nan 1.08 nan nan nan nan 1.765091532e+02 1.765091532e+02 nan nan 1.10 2.759658439e+02 2.759658439e+02 nan nan 1.642889360e+02 1.642889360e+02 nan nan 1.12 2.576735076e+02 2.576735076e+02 nan nan 1.530170200e+02 1.530170200e+02 nan nan 1.14 2.407427018e+02 2.407427018e+02 nan nan 1.426093469e+02 1.426093469e+02 nan nan 1.16 2.250542197e+02 2.250542197e+02 nan nan 1.329873889e+02 1.329873889e+02 nan nan 1.18 2.104961912e+02 2.104961912e+02 nan nan 1.240828030e+02 1.240828030e+02 nan nan 1.20 1.969754447e+02 1.969754447e+02 nan 2.733759369e+02 1.158308528e+02 1.158308528e+02 nan 2.916772107e+02 1.22 1.844074298e+02 1.844074298e+02 2.565378197e+02 nan 1.081773534e+02 1.081773534e+02 2.738680019e+02 2.738680019e+02 1.24 1.727160679e+02 1.727160679e+02 2.408500528e+02 2.408500528e+02 1.010730295e+02 1.010730295e+02 2.572732487e+02 2.572732487e+02 1.26 1.618291751e+02 1.618291751e+02 2.262196226e+02 2.262196226e+02 9.447096567e+01 9.447096567e+01 2.417955280e+02 2.417955280e+02 1.28 1.516831631e+02 1.516831631e+02 2.125650636e+02 2.125650636e+02 8.833303079e+01 8.833303079e+01 2.273478032e+02 2.273478032e+02 1.30 1.422225989e+02 1.422225989e+02 1.998137265e+02 1.998137265e+02 8.262427188e+01 8.262427188e+01 2.138523433e+02 2.138523433e+02 1.32 1.333961651e+02 1.333961651e+02 1.878982158e+02 1.878982158e+02 7.731131116e+01 7.731131116e+01 2.012358043e+02 2.012358043e+02 1.34 1.251562921e+02 1.251562921e+02 1.767538113e+02 1.767538113e+02 7.236300135e+01 7.236300135e+01 1.894323677e+02 1.894323677e+02 1.36 1.174600069e+02 1.174600069e+02 1.663260282e+02 1.663260282e+02 6.775431447e+01 6.775431447e+01 1.783824503e+02 1.783824503e+02 1.38 1.102652240e+02 1.102652240e+02 1.565616566e+02 1.565616566e+02 6.346008373e+01 6.346008373e+01 1.680304236e+02 1.680304236e+02 1.40 1.035387259e+02 1.035387259e+02 1.474135830e+02 1.474135830e+02 5.945703719e+01 5.945703719e+01 1.583236339e+02 1.583236339e+02 1.42 9.724785449e+01 9.724785449e+01 1.388328814e+02 1.388328814e+02 5.572068352e+01 5.572068352e+01 1.492166548e+02 1.492166548e+02 1.44 9.135950958e+01 9.135950958e+01 1.307828403e+02 1.307828403e+02 5.223476481e+01 5.223476481e+01 1.406679659e+02 1.406679659e+02 1.46 8.584497189e+01 8.584497189e+01 1.232274865e+02 1.232274865e+02 4.898181493e+01 4.898181493e+01 1.326385439e+02 1.326385439e+02 1.48 8.067961617e+01 8.067961617e+01 1.161313755e+02 1.161313755e+02 4.594432851e+01 4.594432851e+01 1.250925048e+02 1.250925048e+02 1.50 7.583836331e+01 7.583836331e+01 1.094626047e+02 1.094626047e+02 4.310599144e+01 4.310599144e+01 1.179967296e+02 1.179967296e+02 1.52 7.129744523e+01 7.129744523e+01 1.031906876e+02 1.031906876e+02 4.045144415e+01 4.045144415e+01 1.113212338e+02 1.113212338e+02 1.54 6.703340028e+01 6.703340028e+01 9.728835064e+01 9.728835064e+01 3.796762935e+01 3.796762935e+01 1.050382402e+02 1.050382402e+02 1.56 6.303080876e+01 6.303080876e+01 9.173389322e+01 9.173389322e+01 3.564379248e+01 3.564379248e+01 9.912289971e+01 9.912289971e+01 1.58 5.927119103e+01 5.927119103e+01 8.650433554e+01 8.650433554e+01 3.346825305e+01 3.346825305e+01 9.355078120e+01 9.355078120e+01 1.60 5.573754278e+01 5.573754278e+01 8.157829622e+01 8.157829622e+01 3.143036204e+01 3.143036204e+01 8.830141833e+01 8.830141833e+01 1.62 5.241396149e+01 5.241396149e+01 7.693756061e+01 7.693756061e+01 2.952032612e+01 2.952032612e+01 8.335424259e+01 8.335424259e+01 1.64 4.928536712e+01 4.928536712e+01 7.256422911e+01 7.256422911e+01 2.772914542e+01 2.772914542e+01 7.868980245e+01 7.868980245e+01 1.66 4.634064439e+01 4.634064439e+01 6.844126857e+01 6.844126857e+01 2.604829586e+01 2.604829586e+01 7.429126063e+01 7.429126063e+01 1.68 4.356765107e+01 4.356765107e+01 6.455308358e+01 6.455308358e+01 2.446979286e+01 2.446979286e+01 7.014138915e+01 7.014138915e+01 1.70 4.095531951e+01 4.095531951e+01 6.088682013e+01 6.088682013e+01 2.298787982e+01 2.298787982e+01 6.622507026e+01 6.622507026e+01 1.72 3.849355339e+01 3.849355339e+01 5.742921789e+01 5.742921789e+01 2.159583752e+01 2.159583752e+01 6.252853842e+01 6.252853842e+01 1.74 3.617207559e+01 3.617207559e+01 5.416772729e+01 5.416772729e+01 2.028748119e+01 2.028748119e+01 5.903882677e+01 5.903882677e+01 1.76 3.398264591e+01 3.398264591e+01 5.108968551e+01 5.108968551e+01 1.905711219e+01 1.905711219e+01 5.574409840e+01 5.574409840e+01 1.78 3.191914453e+01 3.191914453e+01 4.818431396e+01 4.818431396e+01 1.789919888e+01 1.789919888e+01 5.263222002e+01 5.263222002e+01 1.80 2.997427472e+01 2.997427472e+01 4.544154369e+01 4.544154369e+01 1.680909549e+01 1.680909549e+01 4.969183105e+01 4.969183105e+01 1.82 2.814126315e+01 2.814126315e+01 4.285162892e+01 4.285162892e+01 1.578257619e+01 1.578257619e+01 4.691231820e+01 4.691231820e+01 1.84 2.641387021e+01 2.641387021e+01 4.040402443e+01 4.040402443e+01 1.481490595e+01 1.481490595e+01 4.428431348e+01 4.428431348e+01 1.86 2.478630661e+01 2.478630661e+01 3.809015524e+01 3.809015524e+01 1.390229051e+01 1.390229051e+01 4.179894349e+01 4.179894349e+01 1.88 2.325304217e+01 2.325304217e+01 3.590285386e+01 3.590285386e+01 1.304197604e+01 1.304197604e+01 3.944738405e+01 3.944738405e+01 1.90 2.180827424e+01 2.180827424e+01 3.383493613e+01 3.383493613e+01 1.223086033e+01 1.223086033e+01 3.722157941e+01 3.722157941e+01 1.92 2.044778719e+01 2.044778719e+01 3.187912032e+01 3.187912032e+01 1.146583591e+01 1.146583591e+01 3.511470032e+01 3.511470032e+01 1.94 1.916723042e+01 1.916723042e+01 3.002849945e+01 3.002849945e+01 1.074406056e+01 1.074406056e+01 3.311995507e+01 3.311995507e+01 1.96 1.796262623e+01 1.796262623e+01 2.827669012e+01 2.827669012e+01 1.006292687e+01 1.006292687e+01 3.123069099e+01 3.123069099e+01 1.98 1.682959528e+01 1.682959528e+01 2.661777202e+01 2.661777202e+01 9.420013220e+00 9.420013220e+00 2.944070062e+01 2.944070062e+01 2.00 1.576395911e+01 1.576395911e+01 2.504613668e+01 2.504613668e+01 8.812943649e+00 8.812943649e+00 2.774470766e+01 2.774470766e+01 2.02 1.476172238e+01 1.476172238e+01 2.355702314e+01 2.355702314e+01 8.239934856e+00 8.239934856e+00 2.613734404e+01 2.613734404e+01 2.04 1.381906176e+01 1.381906176e+01 2.214577568e+01 2.214577568e+01 7.699066219e+00 7.699066219e+00 2.461346310e+01 2.461346310e+01 2.06 1.293195367e+01 1.293195367e+01 2.080810960e+01 2.080810960e+01 7.188559060e+00 7.188559060e+00 2.316933573e+01 2.316933573e+01 2.08 1.209734882e+01 1.209734882e+01 1.954008267e+01 1.954008267e+01 6.706763042e+00 6.706763042e+00 2.180054637e+01 2.180054637e+01 2.10 1.131093675e+01 1.131093675e+01 1.833697906e+01 1.833697906e+01 6.251600418e+00 6.251600418e+00 2.050268828e+01 2.050268828e+01 2.12 1.057061125e+01 1.057061125e+01 1.719661886e+01 1.719661886e+01 5.822224353e+00 5.822224353e+00 1.927269258e+01 1.927269258e+01 2.14 9.873609514e+00 9.873609514e+00 1.611616475e+01 1.611616475e+01 5.417401101e+00 5.417401101e+00 1.810721910e+01 1.810721910e+01 2.16 9.216730845e+00 9.216730845e+00 1.509213052e+01 1.509213052e+01 5.035308789e+00 5.035308789e+00 1.700293823e+01 1.700293823e+01 2.18 8.597629805e+00 8.597629805e+00 1.412256226e+01 1.412256226e+01 4.675521652e+00 4.675521652e+00 1.595672638e+01 1.595672638e+01 2.20 8.013741900e+00 8.013741900e+00 1.320487059e+01 1.320487059e+01 4.336863857e+00 4.336863857e+00 1.496564387e+01 1.496564387e+01 2.22 7.462698840e+00 7.462698840e+00 1.233664507e+01 1.233664507e+01 4.018244000e+00 4.018244000e+00 1.402685434e+01 1.402685434e+01 2.24 6.942320103e+00 6.942320103e+00 1.151562499e+01 1.151562499e+01 3.718644079e+00 3.718644079e+00 1.313764824e+01 1.313764824e+01 2.26 6.450604007e+00 6.450604007e+00 1.073967347e+01 1.073967347e+01 3.437109618e+00 3.437109618e+00 1.229550988e+01 1.229550988e+01 2.28 5.985718238e+00 5.985718238e+00 1.000675519e+01 1.000675519e+01 3.172740926e+00 3.172740926e+00 1.149820786e+01 1.149820786e+01 2.30 5.545832832e+00 5.545832832e+00 9.314603712e+00 9.314603712e+00 2.924371509e+00 2.924371509e+00 1.074336135e+01 1.074336135e+01 2.32 5.129596267e+00 5.129596267e+00 8.661679711e+00 8.661679711e+00 2.691534846e+00 2.691534846e+00 1.002896541e+01 1.002896541e+01 2.34 4.735656322e+00 4.735656322e+00 8.046222979e+00 8.046222979e+00 2.473522592e+00 2.473522592e+00 9.353333140e+00 9.353333140e+00 2.36 4.362739574e+00 4.362739574e+00 7.465900080e+00 7.465900080e+00 2.269561656e+00 2.269561656e+00 8.714479199e+00 8.714479199e+00 2.38 4.009690885e+00 4.009690885e+00 6.919561539e+00 6.919561539e+00 2.078912506e+00 2.078912506e+00 8.110525567e+00 8.110525567e+00 2.40 3.675461309e+00 3.675461309e+00 6.405547590e+00 6.405547590e+00 1.900865104e+00 1.900865104e+00 7.539363183e+00 7.539363183e+00 2.42 3.359096274e+00 3.359096274e+00 5.922150024e+00 5.922150024e+00 1.734735780e+00 1.734735780e+00 6.999254666e+00 6.999254666e+00 2.44 3.059724221e+00 3.059724221e+00 5.467709743e+00 5.467709743e+00 1.579864940e+00 1.579864940e+00 6.489218086e+00 6.489218086e+00 2.46 2.776545836e+00 2.776545836e+00 5.040616636e+00 5.040616636e+00 1.435615494e+00 1.435615494e+00 6.007576769e+00 6.007576769e+00 2.48 2.508501667e+00 2.508501667e+00 4.639310699e+00 4.639310699e+00 1.301371902e+00 1.301371902e+00 5.553080386e+00 5.553080386e+00 2.50 2.255071937e+00 2.255071937e+00 4.261603789e+00 4.261603789e+00 1.176199593e+00 1.176199593e+00 5.124321761e+00 5.124321761e+00 2.52 2.015916879e+00 2.015916879e+00 3.906382317e+00 3.906382317e+00 1.059855667e+00 1.059855667e+00 4.719969326e+00 4.719969326e+00 2.54 1.790401965e+00 1.790401965e+00 3.572869407e+00 3.572869407e+00 9.519060208e-01 9.519060208e-01 4.338759826e+00 4.338759826e+00 2.56 1.577930453e+00 1.577930453e+00 3.259700347e+00 3.259700347e+00 8.517938374e-01 8.517938374e-01 3.979491872e+00 3.979491872e+00 2.58 1.377936985e+00 1.377936985e+00 2.965539580e+00 2.965539580e+00 7.589898844e-01 7.589898844e-01 3.641020347e+00 3.641020347e+00 2.60 1.189882238e+00 1.189882238e+00 2.689130060e+00 2.689130060e+00 6.729920433e-01 6.729920433e-01 3.322251624e+00 3.322251624e+00 2.62 1.013248592e+00 1.013248592e+00 2.429286891e+00 2.429286891e+00 5.933195180e-01 5.933195180e-01 3.021924058e+00 3.021924058e+00 2.64 8.474914424e-01 8.474914424e-01 2.184783337e+00 2.184783337e+00 5.193997031e-01 5.193997031e-01 2.739229827e+00 2.739229827e+00 2.66 6.918889389e-01 6.918889389e-01 1.954756080e+00 1.954756080e+00 4.509746169e-01 4.509746169e-01 2.473299577e+00 2.473299577e+00 2.68 5.463505795e-01 5.463505795e-01 1.738241501e+00 1.738241501e+00 3.876386715e-01 3.876386715e-01 2.223197021e+00 2.223197021e+00 2.70 4.103972949e-01 4.103972949e-01 1.534347943e+00 1.534347943e+00 3.290127241e-01 3.290127241e-01 1.988027266e+00 1.988027266e+00 2.72 2.835664500e-01 2.835664500e-01 1.342252618e+00 1.342252618e+00 2.747430703e-01 2.747430703e-01 1.766861671e+00 1.766861671e+00 2.74 1.654108330e-01 1.654108330e-01 1.161198290e+00 1.161198290e+00 2.245004589e-01 2.245004589e-01 1.558773062e+00 1.558773062e+00 2.76 5.549802795e-02 5.549802795e-02 9.904896305e-01 9.904896305e-01 1.779790094e-01 1.779790094e-01 1.363238318e+00 1.363238318e+00 2.78 -4.658991632e-02 -4.658991632e-02 8.294893266e-01 8.294893266e-01 1.348950445e-01 1.348950445e-01 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-6.294931333e-01 -6.294931333e-01 -1.698873596e-01 -1.698873596e-01 -1.139951681e-01 -1.139951681e-01 5.528640057e-02 5.528640057e-02 2.96 -6.775825312e-01 -6.775825312e-01 -2.646767821e-01 -2.646767821e-01 -1.358765364e-01 -1.358765364e-01 -5.019076448e-02 -5.019076448e-02 2.98 -7.211962685e-01 -7.211962685e-01 -3.538428380e-01 -3.538428380e-01 -1.562131957e-01 -1.562131957e-01 -1.493279468e-01 -1.493279468e-01 3.00 -7.606018470e-01 -7.606018470e-01 -4.376488043e-01 -4.376488043e-01 -1.751275196e-01 -1.751275196e-01 -2.425041151e-01 -2.425041151e-01 3.02 -7.960513477e-01 -7.960513477e-01 -5.163427310e-01 -5.163427310e-01 -1.927330304e-01 -1.927330304e-01 -3.300675885e-01 -3.300675885e-01 3.04 -8.278778852e-01 -8.278778852e-01 -5.902866528e-01 -5.902866528e-01 -2.091350574e-01 -2.091350574e-01 -4.124654372e-01 -4.124654372e-01 3.06 -8.562120680e-01 -8.562120680e-01 -6.595788337e-01 -6.595788337e-01 -2.244312900e-01 -2.244312900e-01 -4.898662744e-01 -4.898662744e-01 3.08 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