# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb # implementation = 2024--Starikov-S--W-Mo-Nb--LAMMPS--ipr1 # composition = MoW # 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 2024-01-04 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 2.945300519e+02 2.945300519e+02 nan nan 0.86 nan nan nan nan 2.784497726e+02 2.784497726e+02 nan nan 0.88 nan nan nan nan 2.640798728e+02 2.640798728e+02 nan nan 0.90 nan nan nan nan 2.509722925e+02 2.509722925e+02 nan nan 0.92 nan nan nan nan 2.389938297e+02 2.389938297e+02 nan nan 0.94 3.157574004e+02 3.157574004e+02 nan nan 2.279093155e+02 2.279093155e+02 nan nan 0.96 2.980570551e+02 2.980570551e+02 nan nan 2.180165566e+02 2.180165566e+02 nan nan 0.98 2.827755800e+02 2.827755800e+02 nan nan 2.094029796e+02 2.094029796e+02 nan nan 1.00 2.688477981e+02 2.688477981e+02 nan nan 2.011749359e+02 2.011749359e+02 nan nan 1.02 2.562306207e+02 2.562306207e+02 nan nan 1.917086546e+02 1.917086546e+02 nan nan 1.04 2.448894543e+02 2.448894543e+02 nan nan 1.817510506e+02 1.817510506e+02 nan nan 1.06 2.347296061e+02 2.347296061e+02 nan nan 1.721795997e+02 1.721795997e+02 nan nan 1.08 2.254710577e+02 2.254710577e+02 2.776145039e+02 2.776145039e+02 1.640979557e+02 1.640979557e+02 3.047497190e+02 3.047497190e+02 1.10 2.170991335e+02 2.170991335e+02 2.625125830e+02 2.625125830e+02 1.572902883e+02 1.572902883e+02 2.892669944e+02 2.892669944e+02 1.12 2.083192414e+02 2.083192414e+02 2.494332761e+02 2.494332761e+02 1.515796781e+02 1.515796781e+02 2.733978078e+02 2.733978078e+02 1.14 1.992179699e+02 1.992179699e+02 2.384581899e+02 2.384581899e+02 1.468625172e+02 1.468625172e+02 2.575224721e+02 2.575224721e+02 1.16 1.905219063e+02 1.905219063e+02 2.286426439e+02 2.286426439e+02 1.426361493e+02 1.426361493e+02 2.437176788e+02 2.437176788e+02 1.18 1.828248472e+02 1.828248472e+02 2.191467176e+02 2.191467176e+02 1.385166215e+02 1.385166215e+02 2.322161403e+02 2.322161403e+02 1.20 1.757895829e+02 1.757895829e+02 2.098328288e+02 2.098328288e+02 1.342906860e+02 1.342906860e+02 2.224163471e+02 2.224163471e+02 1.22 1.695726977e+02 1.695726977e+02 2.014528537e+02 2.014528537e+02 1.304149417e+02 1.304149417e+02 2.138919443e+02 2.138919443e+02 1.24 1.641608524e+02 1.641608524e+02 1.941787621e+02 1.941787621e+02 1.270823461e+02 1.270823461e+02 2.059342266e+02 2.059342266e+02 1.26 1.590864756e+02 1.590864756e+02 1.875564531e+02 1.875564531e+02 1.240061916e+02 1.240061916e+02 1.986884213e+02 1.986884213e+02 1.28 1.543447295e+02 1.543447295e+02 1.815110514e+02 1.815110514e+02 1.211562819e+02 1.211562819e+02 1.921307474e+02 1.921307474e+02 1.30 1.501843097e+02 1.501843097e+02 1.761278033e+02 1.761278033e+02 1.186335395e+02 1.186335395e+02 1.860799379e+02 1.860799379e+02 1.32 1.462818607e+02 1.462818607e+02 1.714314394e+02 1.714314394e+02 1.165151902e+02 1.165151902e+02 1.804721723e+02 1.804721723e+02 1.34 1.426911781e+02 1.426911781e+02 1.672310185e+02 1.672310185e+02 1.146528862e+02 1.146528862e+02 1.752958004e+02 1.752958004e+02 1.36 1.391460460e+02 1.391460460e+02 1.631167564e+02 1.631167564e+02 1.127222500e+02 1.127222500e+02 1.707430389e+02 1.707430389e+02 1.38 1.356324627e+02 1.356324627e+02 1.593814714e+02 1.593814714e+02 1.109253411e+02 1.109253411e+02 1.670007520e+02 1.670007520e+02 1.40 1.325194246e+02 1.325194246e+02 1.560641894e+02 1.560641894e+02 1.093419614e+02 1.093419614e+02 1.636987193e+02 1.636987193e+02 1.42 1.298628293e+02 1.298628293e+02 1.529378236e+02 1.529378236e+02 1.078616075e+02 1.078616075e+02 1.598027348e+02 1.598027348e+02 1.44 1.273760102e+02 1.273760102e+02 1.497802904e+02 1.497802904e+02 1.063642190e+02 1.063642190e+02 1.557907059e+02 1.557907059e+02 1.46 1.249455795e+02 1.249455795e+02 1.465255900e+02 1.465255900e+02 1.048456791e+02 1.048456791e+02 1.517873214e+02 1.517873214e+02 1.48 1.226689746e+02 1.226689746e+02 1.434772512e+02 1.434772512e+02 1.034613654e+02 1.034613654e+02 1.481676722e+02 1.481676722e+02 1.50 1.206614685e+02 1.206614685e+02 1.406841885e+02 1.406841885e+02 1.022180327e+02 1.022180327e+02 1.446523351e+02 1.446523351e+02 1.52 1.189909217e+02 1.189909217e+02 1.379114583e+02 1.379114583e+02 1.010079338e+02 1.010079338e+02 1.416029952e+02 1.416029952e+02 1.54 1.175944751e+02 1.175944751e+02 1.352289071e+02 1.352289071e+02 9.987870242e+01 9.987870242e+01 1.388335243e+02 1.388335243e+02 1.56 1.162017760e+02 1.162017760e+02 1.327835909e+02 1.327835909e+02 9.890422871e+01 9.890422871e+01 1.362517238e+02 1.362517238e+02 1.58 1.147672092e+02 1.147672092e+02 1.304775844e+02 1.304775844e+02 9.805926821e+01 9.805926821e+01 1.338532622e+02 1.338532622e+02 1.60 1.134303414e+02 1.134303414e+02 1.283132740e+02 1.283132740e+02 9.726819961e+01 9.726819961e+01 1.315790132e+02 1.315790132e+02 1.62 1.121229928e+02 1.121229928e+02 1.261749797e+02 1.261749797e+02 9.649484560e+01 9.649484560e+01 1.294733663e+02 1.294733663e+02 1.64 1.107560032e+02 1.107560032e+02 1.240682261e+02 1.240682261e+02 9.572864651e+01 9.572864651e+01 1.275223916e+02 1.275223916e+02 1.66 1.093477371e+02 1.093477371e+02 1.221220053e+02 1.221220053e+02 9.502467048e+01 9.502467048e+01 1.255750958e+02 1.255750958e+02 1.68 1.080096733e+02 1.080096733e+02 1.204283405e+02 1.204283405e+02 9.444908191e+01 9.444908191e+01 1.236369410e+02 1.236369410e+02 1.70 1.067865425e+02 1.067865425e+02 1.189168948e+02 1.189168948e+02 9.397624397e+01 9.397624397e+01 1.218644686e+02 1.218644686e+02 1.72 1.056170488e+02 1.056170488e+02 1.174895420e+02 1.174895420e+02 9.354807045e+01 9.354807045e+01 1.202214557e+02 1.202214557e+02 1.74 1.044674144e+02 1.044674144e+02 1.160837797e+02 1.160837797e+02 9.313288550e+01 9.313288550e+01 1.186575323e+02 1.186575323e+02 1.76 1.033734711e+02 1.033734711e+02 1.146942893e+02 1.146942893e+02 9.272331372e+01 9.272331372e+01 1.172603630e+02 1.172603630e+02 1.78 1.023527105e+02 1.023527105e+02 1.133932883e+02 1.133932883e+02 9.233647842e+01 9.233647842e+01 1.159602492e+02 1.159602492e+02 1.80 1.013966652e+02 1.013966652e+02 1.122252343e+02 1.122252343e+02 9.199011588e+01 9.199011588e+01 1.146605450e+02 1.146605450e+02 1.82 1.004948083e+02 1.004948083e+02 1.111528012e+02 1.111528012e+02 9.167716378e+01 9.167716378e+01 1.133790104e+02 1.133790104e+02 1.84 9.963094813e+01 9.963094813e+01 1.101628046e+02 1.101628046e+02 9.140007801e+01 9.140007801e+01 1.122446421e+02 1.122446421e+02 1.86 9.879129140e+01 9.879129140e+01 1.092299995e+02 1.092299995e+02 9.114670445e+01 9.114670445e+01 1.112184328e+02 1.112184328e+02 1.88 9.798793228e+01 9.798793228e+01 1.083285158e+02 1.083285158e+02 9.090542353e+01 9.090542353e+01 1.102971265e+02 1.102971265e+02 1.90 9.726072762e+01 9.726072762e+01 1.074428763e+02 1.074428763e+02 9.067371100e+01 9.067371100e+01 1.093981268e+02 1.093981268e+02 1.92 9.636644710e+01 9.636644710e+01 1.062331682e+02 1.062331682e+02 9.028281671e+01 9.028281671e+01 1.081243728e+02 1.081243728e+02 1.94 9.511846709e+01 9.511846709e+01 1.044668820e+02 1.044668820e+02 8.960518907e+01 8.960518907e+01 1.062920741e+02 1.062920741e+02 1.96 9.369473856e+01 9.369473856e+01 1.024034219e+02 1.024034219e+02 8.835354827e+01 8.835354827e+01 1.042208691e+02 1.042208691e+02 1.98 9.215335621e+01 9.215335621e+01 1.001902840e+02 1.001902840e+02 8.563181412e+01 8.563181412e+01 1.019871990e+02 1.019871990e+02 2.00 9.057144497e+01 9.057144497e+01 9.799444971e+01 9.799444971e+01 8.303833077e+01 8.303833077e+01 9.972650842e+01 9.972650842e+01 2.02 8.905726144e+01 8.905726144e+01 9.594465026e+01 9.594465026e+01 8.063572249e+01 8.063572249e+01 9.757178457e+01 9.757178457e+01 2.04 8.770342792e+01 8.770342792e+01 9.410579031e+01 9.410579031e+01 7.890807686e+01 7.890807686e+01 9.559376855e+01 9.559376855e+01 2.06 8.654490484e+01 8.654490484e+01 9.248441086e+01 9.248441086e+01 7.773480343e+01 7.773480343e+01 9.386064293e+01 9.386064293e+01 2.08 8.555836936e+01 8.555836936e+01 9.105109594e+01 9.105109594e+01 7.704496129e+01 7.704496129e+01 9.235652423e+01 9.235652423e+01 2.10 8.417053552e+01 8.417053552e+01 8.981056195e+01 8.981056195e+01 5.507997251e+01 5.507997251e+01 9.103737688e+01 9.103737688e+01 2.12 8.091734296e+01 8.091734296e+01 8.873982867e+01 8.873982867e+01 3.619302111e+01 3.619302111e+01 8.992891488e+01 8.992891488e+01 2.14 7.825080108e+01 7.825080108e+01 8.778955990e+01 8.778955990e+01 2.194318843e+01 2.194318843e+01 8.906214362e+01 8.906214362e+01 2.16 7.628035581e+01 7.628035581e+01 8.692603168e+01 8.692603168e+01 1.133980445e+01 1.133980445e+01 8.833656903e+01 8.833656903e+01 2.18 7.482597458e+01 7.482597458e+01 8.613360604e+01 8.613360604e+01 4.749050189e+00 4.749050189e+00 8.766554845e+01 8.766554845e+01 2.20 7.364939604e+01 7.364939604e+01 8.541077970e+01 8.541077970e+01 1.346346577e+00 1.346346577e+00 8.701627641e+01 8.701627641e+01 2.22 7.266323412e+01 7.266323412e+01 8.476076883e+01 8.476076883e+01 -6.125901413e-01 -6.125901413e-01 8.632426524e+01 8.632426524e+01 2.24 7.186627884e+01 7.186627884e+01 8.416858473e+01 8.416858473e+01 -1.867027413e+00 -1.867027413e+00 8.561760389e+01 8.561760389e+01 2.26 7.126861784e+01 7.126861784e+01 8.361730562e+01 8.361730562e+01 -2.633153782e+00 -2.633153782e+00 8.492416382e+01 8.492416382e+01 2.28 5.643480266e+01 5.643480266e+01 8.310326521e+01 8.310326521e+01 -3.085607845e+00 -3.085607845e+00 8.426439734e+01 8.426439734e+01 2.30 2.693508792e+01 2.693508792e+01 8.263000913e+01 8.263000913e+01 -3.528523962e+00 -3.528523962e+00 8.351243004e+01 8.351243004e+01 2.32 1.045286724e+01 1.045286724e+01 6.548547317e+01 6.548547317e+01 -4.046563511e+00 -4.046563511e+00 8.050528492e+01 8.050528492e+01 2.34 1.940757568e+00 1.940757568e+00 3.925236597e+01 3.925236597e+01 -4.566188552e+00 -4.566188552e+00 5.161141429e+01 5.161141429e+01 2.36 -2.257150737e+00 -2.257150737e+00 1.929600162e+01 1.929600162e+01 -4.853182663e+00 -4.853182663e+00 2.613914279e+01 2.613914279e+01 2.38 -4.075609669e+00 -4.075609669e+00 6.332341632e+00 6.332341632e+00 -4.979022974e+00 -4.979022974e+00 1.175937053e+01 1.175937053e+01 2.40 -4.605386033e+00 -4.605386033e+00 -1.007283732e-01 -1.007283732e-01 -5.067657688e+00 -5.067657688e+00 4.007764979e+00 4.007764979e+00 2.42 -4.647659860e+00 -4.647659860e+00 -3.005181900e+00 -3.005181900e+00 -5.012763685e+00 -5.012763685e+00 -3.617894321e-02 -3.617894321e-02 2.44 -4.718605107e+00 -4.718605107e+00 -4.480016960e+00 -4.480016960e+00 -4.935012847e+00 -4.935012847e+00 -2.149725516e+00 -2.149725516e+00 2.46 -4.869437995e+00 -4.869437995e+00 -5.293081002e+00 -5.293081002e+00 -4.909843889e+00 -4.909843889e+00 -3.288882814e+00 -3.288882814e+00 2.48 -4.968823184e+00 -4.968823184e+00 -5.782331839e+00 -5.782331839e+00 -4.905300154e+00 -4.905300154e+00 -3.939805281e+00 -3.939805281e+00 2.50 -4.966228183e+00 -4.966228183e+00 -6.109273415e+00 -6.109273415e+00 -4.810669551e+00 -4.810669551e+00 -4.367204220e+00 -4.367204220e+00 2.52 -4.896522316e+00 -4.896522316e+00 -6.373377661e+00 -6.373377661e+00 -4.714875607e+00 -4.714875607e+00 -4.713778077e+00 -4.713778077e+00 2.54 -4.815925662e+00 -4.815925662e+00 -6.634083914e+00 -6.634083914e+00 -4.652459615e+00 -4.652459615e+00 -5.038744992e+00 -5.038744992e+00 2.56 -4.687140932e+00 -4.687140932e+00 -6.891064559e+00 -6.891064559e+00 -4.656990971e+00 -4.656990971e+00 -5.388339647e+00 -5.388339647e+00 2.58 -4.585615762e+00 -4.585615762e+00 -7.142329571e+00 -7.142329571e+00 -4.707372270e+00 -4.707372270e+00 -5.785646859e+00 -5.785646859e+00 2.60 -4.591714010e+00 -4.591714010e+00 -7.365262402e+00 -7.365262402e+00 -4.713367546e+00 -4.713367546e+00 -6.189482320e+00 -6.189482320e+00 2.62 -4.731014399e+00 -4.731014399e+00 -7.527639173e+00 -7.527639173e+00 -4.699780072e+00 -4.699780072e+00 -6.533993929e+00 -6.533993929e+00 2.64 -4.943194303e+00 -4.943194303e+00 -7.628983326e+00 -7.628983326e+00 -4.672943783e+00 -4.672943783e+00 -6.783525669e+00 -6.783525669e+00 2.66 -5.156949442e+00 -5.156949442e+00 -7.688975692e+00 -7.688975692e+00 -4.651077272e+00 -4.651077272e+00 -6.918028368e+00 -6.918028368e+00 2.68 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