# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = NbZr # 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 nan nan nan nan 0.74 nan nan nan nan nan nan 8.200775740e+02 8.200775740e+02 nan nan 0.76 nan nan nan nan nan nan 6.917818474e+02 6.917818474e+02 nan nan 0.78 nan nan nan nan nan nan 5.842243309e+02 5.842243309e+02 nan nan 0.80 nan nan nan nan nan nan 4.948996722e+02 4.948996722e+02 nan nan 0.82 nan nan nan nan nan nan 4.200795482e+02 4.200795482e+02 nan nan 0.84 nan nan nan nan 3.588167245e+02 3.588167245e+02 3.571554757e+02 3.571554757e+02 nan nan 0.86 nan nan nan nan 3.062519086e+02 3.062519086e+02 3.048357182e+02 3.048357182e+02 nan nan 0.88 nan nan nan nan 2.617412715e+02 2.617412715e+02 2.607062154e+02 2.607062154e+02 nan nan 0.90 nan nan nan nan 2.242357152e+02 2.242357152e+02 2.235709191e+02 2.235709191e+02 nan nan 0.92 nan nan nan nan 1.927442447e+02 1.927442447e+02 1.920195770e+02 1.920195770e+02 nan nan 0.94 4.402016316e+02 4.402016316e+02 nan nan 1.660758439e+02 1.660758439e+02 1.653773011e+02 1.653773011e+02 nan nan 0.96 3.827482002e+02 3.827482002e+02 nan nan 1.431565759e+02 1.431565759e+02 1.426660902e+02 1.426660902e+02 nan nan 0.98 3.334454170e+02 3.334454170e+02 nan nan 1.235071476e+02 1.235071476e+02 1.233137113e+02 1.233137113e+02 nan nan 1.00 2.906907152e+02 2.906907152e+02 nan nan 1.070544302e+02 1.070544302e+02 1.069371051e+02 1.069371051e+02 nan nan 1.02 2.539130583e+02 2.539130583e+02 nan nan 9.268776928e+01 9.268776928e+01 9.301350105e+01 9.301350105e+01 nan nan 1.04 2.223699949e+02 2.223699949e+02 nan nan 8.048284905e+01 8.048284905e+01 8.106632119e+01 8.106632119e+01 nan nan 1.06 1.951473444e+02 1.951473444e+02 nan nan 7.033108926e+01 7.033108926e+01 7.114759934e+01 7.114759934e+01 nan nan 1.08 1.716565701e+02 1.716565701e+02 3.741797257e+02 3.741797257e+02 6.149977080e+01 6.149977080e+01 6.222335690e+01 6.222335690e+01 5.106088985e+02 5.106088985e+02 1.10 1.510239129e+02 1.510239129e+02 3.319459713e+02 3.319459713e+02 5.434311593e+01 5.434311593e+01 5.488616196e+01 5.488616196e+01 4.554755342e+02 4.554755342e+02 1.12 1.329119417e+02 1.329119417e+02 2.954807518e+02 2.954807518e+02 4.855856576e+01 4.855856576e+01 4.874274664e+01 4.874274664e+01 4.063484366e+02 4.063484366e+02 1.14 1.177016610e+02 1.177016610e+02 2.626822899e+02 2.626822899e+02 4.311858540e+01 4.311858540e+01 4.343766195e+01 4.343766195e+01 3.630325682e+02 3.630325682e+02 1.16 1.038095203e+02 1.038095203e+02 2.341026165e+02 2.341026165e+02 3.859008381e+01 3.859008381e+01 3.890695183e+01 3.890695183e+01 3.248526257e+02 3.248526257e+02 1.18 9.157116976e+01 9.157116976e+01 2.094337124e+02 2.094337124e+02 3.496060071e+01 3.496060071e+01 3.498066600e+01 3.498066600e+01 2.921071224e+02 2.921071224e+02 1.20 8.088714082e+01 8.088714082e+01 1.870303409e+02 1.870303409e+02 3.146934309e+01 3.146934309e+01 3.148691259e+01 3.148691259e+01 2.625016116e+02 2.625016116e+02 1.22 7.188883727e+01 7.188883727e+01 1.671636897e+02 1.671636897e+02 2.843604126e+01 2.843604126e+01 2.850755547e+01 2.850755547e+01 2.373866095e+02 2.373866095e+02 1.24 6.384924130e+01 6.384924130e+01 1.498658178e+02 1.498658178e+02 2.594423889e+01 2.594423889e+01 2.596268410e+01 2.596268410e+01 2.139330695e+02 2.139330695e+02 1.26 5.714282337e+01 5.714282337e+01 1.345214030e+02 1.345214030e+02 2.365222128e+01 2.365222128e+01 2.369774632e+01 2.369774632e+01 1.917986418e+02 1.917986418e+02 1.28 5.137426040e+01 5.137426040e+01 1.209078972e+02 1.209078972e+02 2.156760142e+01 2.156760142e+01 2.155233712e+01 2.155233712e+01 1.721987978e+02 1.721987978e+02 1.30 4.600641321e+01 4.600641321e+01 1.089148982e+02 1.089148982e+02 1.977191168e+01 1.977191168e+01 1.957573449e+01 1.957573449e+01 1.542850232e+02 1.542850232e+02 1.32 4.124994281e+01 4.124994281e+01 9.824437373e+01 9.824437373e+01 1.807658724e+01 1.807658724e+01 1.779788841e+01 1.779788841e+01 1.388808194e+02 1.388808194e+02 1.34 3.747058874e+01 3.747058874e+01 8.850403255e+01 8.850403255e+01 1.639233550e+01 1.639233550e+01 1.615851427e+01 1.615851427e+01 1.251979994e+02 1.251979994e+02 1.36 3.406736909e+01 3.406736909e+01 7.953241937e+01 7.953241937e+01 1.468599374e+01 1.468599374e+01 1.453588894e+01 1.453588894e+01 1.131126491e+02 1.131126491e+02 1.38 3.085048241e+01 3.085048241e+01 7.179644518e+01 7.179644518e+01 1.327413600e+01 1.327413600e+01 1.309902936e+01 1.309902936e+01 1.023020366e+02 1.023020366e+02 1.40 2.799827495e+01 2.799827495e+01 6.484054476e+01 6.484054476e+01 1.199941668e+01 1.199941668e+01 1.178236653e+01 1.178236653e+01 9.258279835e+01 9.258279835e+01 1.42 2.555273654e+01 2.555273654e+01 5.829077779e+01 5.829077779e+01 1.066947393e+01 1.066947393e+01 1.052147012e+01 1.052147012e+01 8.379475169e+01 8.379475169e+01 1.44 2.332627594e+01 2.332627594e+01 5.239814163e+01 5.239814163e+01 9.430555933e+00 9.430555933e+00 9.394862992e+00 9.394862992e+00 7.594714870e+01 7.594714870e+01 1.46 2.126442180e+01 2.126442180e+01 4.702894047e+01 4.702894047e+01 8.253567104e+00 8.253567104e+00 8.321437366e+00 8.321437366e+00 6.911687118e+01 6.911687118e+01 1.48 1.952514661e+01 1.952514661e+01 4.241448391e+01 4.241448391e+01 7.203837817e+00 7.203837817e+00 7.367310642e+00 7.367310642e+00 6.293122065e+01 6.293122065e+01 1.50 1.809812108e+01 1.809812108e+01 3.829442803e+01 3.829442803e+01 6.328387594e+00 6.328387594e+00 6.529872270e+00 6.529872270e+00 5.721097098e+01 5.721097098e+01 1.52 1.653216946e+01 1.653216946e+01 3.460243055e+01 3.460243055e+01 5.546511119e+00 5.546511119e+00 5.733702034e+00 5.733702034e+00 5.184684784e+01 5.184684784e+01 1.54 1.502367252e+01 1.502367252e+01 3.133753753e+01 3.133753753e+01 4.843288628e+00 4.843288628e+00 5.035121366e+00 5.035121366e+00 4.718879862e+01 4.718879862e+01 1.56 1.361187394e+01 1.361187394e+01 2.830753602e+01 2.830753602e+01 4.139715973e+00 4.139715973e+00 4.352573116e+00 4.352573116e+00 4.275915560e+01 4.275915560e+01 1.58 1.230626504e+01 1.230626504e+01 2.550945510e+01 2.550945510e+01 3.457571815e+00 3.457571815e+00 3.711461967e+00 3.711461967e+00 3.861769391e+01 3.861769391e+01 1.60 1.110955473e+01 1.110955473e+01 2.303740895e+01 2.303740895e+01 2.865392272e+00 2.865392272e+00 3.133567848e+00 3.133567848e+00 3.473497214e+01 3.473497214e+01 1.62 1.004180637e+01 1.004180637e+01 2.093584475e+01 2.093584475e+01 2.384582109e+00 2.384582109e+00 2.577661211e+00 2.577661211e+00 3.109412557e+01 3.109412557e+01 1.64 9.083596947e+00 9.083596947e+00 1.903713902e+01 1.903713902e+01 1.937131456e+00 1.937131456e+00 2.040221080e+00 2.040221080e+00 2.800575989e+01 2.800575989e+01 1.66 8.172818784e+00 8.172818784e+00 1.723445095e+01 1.723445095e+01 1.478095124e+00 1.478095124e+00 1.567603055e+00 1.567603055e+00 2.557187622e+01 2.557187622e+01 1.68 7.271081522e+00 7.271081522e+00 1.550322398e+01 1.550322398e+01 9.993927642e-01 9.993927642e-01 1.139586588e+00 1.139586588e+00 2.321386873e+01 2.321386873e+01 1.70 6.466936065e+00 6.466936065e+00 1.393512392e+01 1.393512392e+01 5.604671283e-01 5.604671283e-01 7.277827857e-01 7.277827857e-01 2.117506710e+01 2.117506710e+01 1.72 5.762475024e+00 5.762475024e+00 1.264788857e+01 1.264788857e+01 2.132093516e-01 2.132093516e-01 3.894064438e-01 3.894064438e-01 1.935515879e+01 1.935515879e+01 1.74 5.126056835e+00 5.126056835e+00 1.154240502e+01 1.154240502e+01 -9.642152226e-02 -9.642152226e-02 1.086795954e-01 1.086795954e-01 1.778436296e+01 1.778436296e+01 1.76 4.517997663e+00 4.517997663e+00 1.046059270e+01 1.046059270e+01 -5.570043963e-01 -5.570043963e-01 -2.897979683e-01 -2.897979683e-01 1.630191488e+01 1.630191488e+01 1.78 3.889648842e+00 3.889648842e+00 9.488223333e+00 9.488223333e+00 -9.926694503e-01 -9.926694503e-01 -7.370080656e-01 -7.370080656e-01 1.486966118e+01 1.486966118e+01 1.80 3.273847144e+00 3.273847144e+00 8.726171445e+00 8.726171445e+00 -1.304231025e+00 -1.304231025e+00 -1.115125572e+00 -1.115125572e+00 1.357155063e+01 1.357155063e+01 1.82 2.735232432e+00 2.735232432e+00 7.967957454e+00 7.967957454e+00 -1.595764929e+00 -1.595764929e+00 -1.459721950e+00 -1.459721950e+00 1.231093006e+01 1.231093006e+01 1.84 2.306145426e+00 2.306145426e+00 7.241384404e+00 7.241384404e+00 -1.881493920e+00 -1.881493920e+00 -1.763578555e+00 -1.763578555e+00 1.111853381e+01 1.111853381e+01 1.86 1.911407537e+00 1.911407537e+00 6.491006941e+00 6.491006941e+00 -2.157277245e+00 -2.157277245e+00 -2.016141881e+00 -2.016141881e+00 9.980115769e+00 9.980115769e+00 1.88 1.466181678e+00 1.466181678e+00 5.772233042e+00 5.772233042e+00 -2.413921129e+00 -2.413921129e+00 -2.333432294e+00 -2.333432294e+00 8.955696374e+00 8.955696374e+00 1.90 1.041866941e+00 1.041866941e+00 5.125067340e+00 5.125067340e+00 -2.724916605e+00 -2.724916605e+00 -2.701712431e+00 -2.701712431e+00 8.046420249e+00 8.046420249e+00 1.92 6.483351758e-01 6.483351758e-01 4.574271723e+00 4.574271723e+00 -3.006046209e+00 -3.006046209e+00 -3.002459740e+00 -3.002459740e+00 7.185001391e+00 7.185001391e+00 1.94 2.849077237e-01 2.849077237e-01 4.112228945e+00 4.112228945e+00 -3.210685132e+00 -3.210685132e+00 -3.218638894e+00 -3.218638894e+00 6.362599329e+00 6.362599329e+00 1.96 -4.317257257e-02 -4.317257257e-02 3.695683710e+00 3.695683710e+00 -3.374955623e+00 -3.374955623e+00 -3.392256619e+00 -3.392256619e+00 5.649878262e+00 5.649878262e+00 1.98 -3.627430426e-01 -3.627430426e-01 3.248622682e+00 3.248622682e+00 -3.562864941e+00 -3.562864941e+00 -3.575995101e+00 -3.575995101e+00 5.184729058e+00 5.184729058e+00 2.00 -6.909750627e-01 -6.909750627e-01 2.735624751e+00 2.735624751e+00 -3.804138029e+00 -3.804138029e+00 -3.798813363e+00 -3.798813363e+00 4.669086778e+00 4.669086778e+00 2.02 -1.154698534e+00 -1.154698534e+00 2.254437089e+00 2.254437089e+00 -4.042330712e+00 -4.042330712e+00 -4.026343565e+00 -4.026343565e+00 4.119433454e+00 4.119433454e+00 2.04 -1.495067390e+00 -1.495067390e+00 1.901272017e+00 1.901272017e+00 -4.220755866e+00 -4.220755866e+00 -4.215918662e+00 -4.215918662e+00 3.627057824e+00 3.627057824e+00 2.06 -1.790385340e+00 -1.790385340e+00 1.623224930e+00 1.623224930e+00 -4.360586740e+00 -4.360586740e+00 -4.364530999e+00 -4.364530999e+00 3.185316435e+00 3.185316435e+00 2.08 -2.104227779e+00 -2.104227779e+00 1.325341894e+00 1.325341894e+00 -4.502737043e+00 -4.502737043e+00 -4.497209150e+00 -4.497209150e+00 2.834629037e+00 2.834629037e+00 2.10 -2.368974969e+00 -2.368974969e+00 1.045172197e+00 1.045172197e+00 -4.624148291e+00 -4.624148291e+00 -4.606814651e+00 -4.606814651e+00 2.565178783e+00 2.565178783e+00 2.12 -2.570887913e+00 -2.570887913e+00 7.882562838e-01 7.882562838e-01 -4.715992100e+00 -4.715992100e+00 -4.687574364e+00 -4.687574364e+00 2.316975150e+00 2.316975150e+00 2.14 -2.827522891e+00 -2.827522891e+00 5.661543823e-01 5.661543823e-01 -4.778065325e+00 -4.778065325e+00 -4.743317563e+00 -4.743317563e+00 2.052245375e+00 2.052245375e+00 2.16 -3.090290527e+00 -3.090290527e+00 3.759145127e-01 3.759145127e-01 -4.824621873e+00 -4.824621873e+00 -4.790633592e+00 -4.790633592e+00 1.786995374e+00 1.786995374e+00 2.18 -3.309218284e+00 -3.309218284e+00 1.951222078e-01 1.951222078e-01 -4.867157042e+00 -4.867157042e+00 -4.831471197e+00 -4.831471197e+00 1.494296113e+00 1.494296113e+00 2.20 -3.496205983e+00 -3.496205983e+00 1.264092366e-02 1.264092366e-02 -4.905574666e+00 -4.905574666e+00 -4.864863758e+00 -4.864863758e+00 1.206797074e+00 1.206797074e+00 2.22 -3.689324032e+00 -3.689324032e+00 -1.853861735e-01 -1.853861735e-01 -4.960085151e+00 -4.960085151e+00 -4.907581936e+00 -4.907581936e+00 9.764216114e-01 9.764216114e-01 2.24 -3.897373646e+00 -3.897373646e+00 -4.957304969e-01 -4.957304969e-01 -5.028514117e+00 -5.028514117e+00 -4.955075465e+00 -4.955075465e+00 9.091539853e-01 9.091539853e-01 2.26 -4.125559960e+00 -4.125559960e+00 -9.334108672e-01 -9.334108672e-01 -5.079284808e+00 -5.079284808e+00 -5.001700050e+00 -5.001700050e+00 8.633483177e-01 8.633483177e-01 2.28 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