# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-Al-H--LAMMPS--ipr1 # composition = AlH2V # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 2.100835709e+02 2.100835709e+02 1.00 1.945956227e+02 1.945956227e+02 1.02 1.801566095e+02 1.801566095e+02 1.04 1.666986657e+02 1.666986657e+02 1.06 1.541581858e+02 1.541581858e+02 1.08 1.424755634e+02 1.424755634e+02 1.10 1.315949465e+02 1.315949465e+02 1.12 1.214640068e+02 1.214640068e+02 1.14 1.120337231e+02 1.120337231e+02 1.16 1.032581770e+02 1.032581770e+02 1.18 9.509436163e+01 9.509436163e+01 1.20 8.750200113e+01 8.750200113e+01 1.22 8.044338179e+01 8.044338179e+01 1.24 7.388319280e+01 7.388319280e+01 1.26 6.778837697e+01 6.778837697e+01 1.28 6.212799040e+01 6.212799040e+01 1.30 5.687307076e+01 5.687307076e+01 1.32 5.199651361e+01 5.199651361e+01 1.34 4.747295624e+01 4.747295624e+01 1.36 4.327866868e+01 4.327866868e+01 1.38 3.939145136e+01 3.939145136e+01 1.40 3.579053903e+01 3.579053903e+01 1.42 3.245651066e+01 3.245651066e+01 1.44 2.937120482e+01 2.937120482e+01 1.46 2.651764036e+01 2.651764036e+01 1.48 2.387994184e+01 2.387994184e+01 1.50 2.144326975e+01 2.144326975e+01 1.52 1.919375491e+01 1.919375491e+01 1.54 1.711843699e+01 1.711843699e+01 1.56 1.520520684e+01 1.520520684e+01 1.58 1.344275239e+01 1.344275239e+01 1.60 1.182050790e+01 1.182050790e+01 1.62 1.032860641e+01 1.032860641e+01 1.64 8.957835071e+00 8.957835071e+00 1.66 7.699593374e+00 7.699593374e+00 1.68 6.545853879e+00 6.545853879e+00 1.70 5.489125454e+00 5.489125454e+00 1.72 4.522418804e+00 4.522418804e+00 1.74 3.639214154e+00 3.639214154e+00 1.76 2.833430969e+00 2.833430969e+00 1.78 2.099399553e+00 2.099399553e+00 1.80 1.431834458e+00 1.431834458e+00 1.82 8.258095492e-01 8.258095492e-01 1.84 2.767346522e-01 2.767346522e-01 1.86 -2.196663267e-01 -2.196663267e-01 1.88 -6.673759074e-01 -6.673759074e-01 1.90 -1.070102235e+00 -1.070102235e+00 1.92 -1.431297065e+00 -1.431297065e+00 1.94 -1.754172609e+00 -1.754172609e+00 1.96 -2.041717304e+00 -2.041717304e+00 1.98 -2.296710584e+00 -2.296710584e+00 2.00 -2.521736707e+00 -2.521736707e+00 2.02 -2.719197702e+00 -2.719197702e+00 2.04 -2.891325476e+00 -2.891325476e+00 2.06 -3.040193163e+00 -3.040193163e+00 2.08 -3.167725727e+00 -3.167725727e+00 2.10 -3.275709898e+00 -3.275709898e+00 2.12 -3.365803455e+00 -3.365803455e+00 2.14 -3.439543920e+00 -3.439543920e+00 2.16 -3.498356681e+00 -3.498356681e+00 2.18 -3.543562594e+00 -3.543562594e+00 2.20 -3.576385092e+00 -3.576385092e+00 2.22 -3.597956830e+00 -3.597956830e+00 2.24 -3.609325890e+00 -3.609325890e+00 2.26 -3.611461593e+00 -3.611461593e+00 2.28 -3.605259922e+00 -3.605259922e+00 2.30 -3.591548590e+00 -3.591548590e+00 2.32 -3.571091778e+00 -3.571091778e+00 2.34 -3.544594555e+00 -3.544594555e+00 2.36 -3.512707014e+00 -3.512707014e+00 2.38 -3.476028123e+00 -3.476028123e+00 2.40 -3.435109333e+00 -3.435109333e+00 2.42 -3.390457933e+00 -3.390457933e+00 2.44 -3.342540193e+00 -3.342540193e+00 2.46 -3.291784286e+00 -3.291784286e+00 2.48 -3.238583021e+00 -3.238583021e+00 2.50 -3.183296390e+00 -3.183296390e+00 2.52 -3.126253944e+00 -3.126253944e+00 2.54 -3.067757004e+00 -3.067757004e+00 2.56 -3.008080728e+00 -3.008080728e+00 2.58 -2.947476031e+00 -2.947476031e+00 2.60 -2.886171384e+00 -2.886171384e+00 2.62 -2.824374476e+00 -2.824374476e+00 2.64 -2.762273772e+00 -2.762273772e+00 2.66 -2.700039959e+00 -2.700039959e+00 2.68 -2.637827297e+00 -2.637827297e+00 2.70 -2.575774869e+00 -2.575774869e+00 2.72 -2.514007749e+00 -2.514007749e+00 2.74 -2.452638085e+00 -2.452638085e+00 2.76 -2.391766112e+00 -2.391766112e+00 2.78 -2.331481085e+00 -2.331481085e+00 2.80 -2.271862153e+00 -2.271862153e+00 2.82 -2.212979170e+00 -2.212979170e+00 2.84 -2.154893443e+00 -2.154893443e+00 2.86 -2.097658431e+00 -2.097658431e+00 2.88 -2.041320394e+00 -2.041320394e+00 2.90 -1.985918994e+00 -1.985918994e+00 2.92 -1.931487851e+00 -1.931487851e+00 2.94 -1.878055059e+00 -1.878055059e+00 2.96 -1.825643669e+00 -1.825643669e+00 2.98 -1.774272124e+00 -1.774272124e+00 3.00 -1.723954679e+00 -1.723954679e+00 3.02 -1.674701395e+00 -1.674701395e+00 3.04 -1.626514688e+00 -1.626514688e+00 3.06 -1.579397146e+00 -1.579397146e+00 3.08 -1.533368008e+00 -1.533368008e+00 3.10 -1.488413894e+00 -1.488413894e+00 3.12 -1.444530713e+00 -1.444530713e+00 3.14 -1.401712545e+00 -1.401712545e+00 3.16 -1.359951616e+00 -1.359951616e+00 3.18 -1.319238507e+00 -1.319238507e+00 3.20 -1.279562330e+00 -1.279562330e+00 3.22 -1.240910904e+00 -1.240910904e+00 3.24 -1.203270909e+00 -1.203270909e+00 3.26 -1.166628028e+00 -1.166628028e+00 3.28 -1.130967078e+00 -1.130967078e+00 3.30 -1.096272135e+00 -1.096272135e+00 3.32 -1.062526637e+00 -1.062526637e+00 3.34 -1.029713491e+00 -1.029713491e+00 3.36 -9.978151614e-01 -9.978151614e-01 3.38 -9.668137564e-01 -9.668137564e-01 3.40 -9.366911026e-01 -9.366911026e-01 3.42 -9.074288158e-01 -9.074288158e-01 3.44 -8.790083636e-01 -8.790083636e-01 3.46 -8.514111230e-01 -8.514111230e-01 3.48 -8.246184322e-01 -8.246184322e-01 3.50 -7.986116371e-01 -7.986116371e-01 3.52 -7.733721339e-01 -7.733721339e-01 3.54 -7.488814065e-01 -7.488814065e-01 3.56 -7.251210608e-01 -7.251210608e-01 3.58 -7.020728546e-01 -7.020728546e-01 3.60 -6.797187246e-01 -6.797187246e-01 3.62 -6.580408102e-01 -6.580408102e-01 3.64 -6.370214747e-01 -6.370214747e-01 3.66 -6.166433233e-01 -6.166433233e-01 3.68 -5.968892193e-01 -5.968892193e-01 3.70 -5.777422980e-01 -5.777422980e-01 3.72 -5.591859781e-01 -5.591859781e-01 3.74 -5.412039723e-01 -5.412039723e-01 3.76 -5.237802950e-01 -5.237802950e-01 3.78 -5.068992696e-01 -5.068992696e-01 3.80 -4.905455332e-01 -4.905455332e-01 3.82 -4.747040416e-01 -4.747040416e-01 3.84 -4.593600716e-01 -4.593600716e-01 3.86 -4.444992231e-01 -4.444992231e-01 3.88 -4.301074202e-01 -4.301074202e-01 3.90 -4.161709115e-01 -4.161709115e-01 3.92 -4.026762689e-01 -4.026762689e-01 3.94 -3.896103870e-01 -3.896103870e-01 3.96 -3.769604806e-01 -3.769604806e-01 3.98 -3.647140827e-01 -3.647140827e-01 4.00 -3.528590412e-01 -3.528590412e-01 4.02 -3.413835154e-01 -3.413835154e-01 4.04 -3.302759728e-01 -3.302759728e-01 4.06 -3.195251844e-01 -3.195251844e-01 4.08 -3.091202204e-01 -3.091202204e-01 4.10 -2.990504459e-01 -2.990504459e-01 4.12 -2.893055154e-01 -2.893055154e-01 4.14 -2.798753685e-01 -2.798753685e-01 4.16 -2.707502240e-01 -2.707502240e-01 4.18 -2.619205750e-01 -2.619205750e-01 4.20 -2.533771830e-01 -2.533771830e-01 4.22 -2.451110730e-01 -2.451110730e-01 4.24 -2.371135275e-01 -2.371135275e-01 4.26 -2.291768450e-01 -2.291768450e-01 4.28 -2.172450441e-01 -2.172450441e-01 4.30 -1.881877164e-01 -1.881877164e-01 4.32 -1.214233745e-01 -1.214233745e-01 4.34 -8.554866320e-02 -8.554866320e-02 4.36 -8.274914301e-02 -8.274914301e-02 4.38 -8.004549237e-02 -8.004549237e-02 4.40 -7.743442720e-02 -7.743442720e-02 4.42 -7.491277034e-02 -7.491277034e-02 4.44 -7.247744863e-02 -7.247744863e-02 4.46 -7.012548984e-02 -7.012548984e-02 4.48 -6.785401974e-02 -6.785401974e-02 4.50 -6.566025930e-02 -6.566025930e-02 4.52 -6.354152181e-02 -6.354152181e-02 4.54 -6.149521016e-02 -6.149521016e-02 4.56 -5.951881416e-02 -5.951881416e-02 4.58 -5.760990788e-02 -5.760990788e-02 4.60 -5.576614708e-02 -5.576614708e-02 4.62 -5.398526673e-02 -5.398526673e-02 4.64 -5.226507854e-02 -5.226507854e-02 4.66 -5.060346857e-02 -5.060346857e-02 4.68 -4.899839490e-02 -4.899839490e-02 4.70 -4.744788536e-02 -4.744788536e-02 4.72 -4.595003532e-02 -4.595003532e-02 4.74 -4.450300552e-02 -4.450300552e-02 4.76 -4.310502001e-02 -4.310502001e-02 4.78 -4.175436406e-02 -4.175436406e-02 4.80 -4.044938223e-02 -4.044938223e-02 4.82 -3.918847638e-02 -3.918847638e-02 4.84 -3.797010385e-02 -3.797010385e-02 4.86 -3.679277561e-02 -3.679277561e-02 4.88 -3.565505450e-02 -3.565505450e-02 4.90 -3.455555348e-02 -3.455555348e-02 4.92 -3.361368282e-02 -3.361368282e-02 4.94 -3.425541163e-02 -3.425541163e-02 4.96 -3.814391819e-02 -3.814391819e-02 4.98 -3.501725782e-02 -3.501725782e-02 5.00 -9.677056178e-23 -9.720345935e-23 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 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