# 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 = Cl2CsLi # 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 2024-11-27 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 1.506344458e+05 1.506344458e+05 1.32 nan nan 1.34 nan 1.060528474e+05 1.36 8.932410135e+04 8.932410135e+04 1.38 7.541656200e+04 7.541656200e+04 1.40 6.382385450e+04 6.382385450e+04 1.42 5.413600337e+04 5.413600337e+04 1.44 4.601994362e+04 4.601994362e+04 1.46 3.920446124e+04 3.920446124e+04 1.48 3.346757618e+04 3.346757618e+04 1.50 2.862782057e+04 2.862782057e+04 1.52 2.453575728e+04 2.453575728e+04 1.54 2.106850043e+04 2.106850043e+04 1.56 1.812451268e+04 1.812451268e+04 1.58 1.561945395e+04 1.561945395e+04 1.60 1.348397094e+04 1.348397094e+04 1.62 1.166006946e+04 1.166006946e+04 1.64 1.009922256e+04 1.009922256e+04 1.66 8.761173037e+03 8.761173037e+03 1.68 7.612065913e+03 7.612065913e+03 1.70 6.623461656e+03 6.623461656e+03 1.72 5.771541082e+03 5.771541082e+03 1.74 5.036257564e+03 5.036257564e+03 1.76 4.400626841e+03 4.400626841e+03 1.78 3.850254918e+03 3.850254918e+03 1.80 3.372960485e+03 3.372960485e+03 1.82 2.958481774e+03 2.958481774e+03 1.84 2.598029912e+03 2.598029912e+03 1.86 2.284125566e+03 2.284125566e+03 1.88 2.010354210e+03 2.010354210e+03 1.90 1.771297899e+03 1.771297899e+03 1.92 1.562295435e+03 1.562295435e+03 1.94 1.379340117e+03 1.379340117e+03 1.96 1.218988528e+03 1.218988528e+03 1.98 1.078275387e+03 1.078275387e+03 2.00 9.546454062e+02 9.546454062e+02 2.02 8.459025066e+02 8.459025066e+02 2.04 7.501468138e+02 7.501468138e+02 2.06 6.657410537e+02 6.657410537e+02 2.08 5.912712332e+02 5.912712332e+02 2.10 5.255002508e+02 5.255002508e+02 2.12 4.673259510e+02 4.673259510e+02 2.14 4.158450337e+02 4.158450337e+02 2.16 3.702473406e+02 3.702473406e+02 2.18 3.298239489e+02 3.298239489e+02 2.20 2.939564836e+02 2.939564836e+02 2.22 2.621025802e+02 2.621025802e+02 2.24 2.337893689e+02 2.337893689e+02 2.26 2.086028013e+02 2.086028013e+02 2.28 1.861680476e+02 1.861680476e+02 2.30 1.661781416e+02 1.661781416e+02 2.32 1.483543278e+02 1.483543278e+02 2.34 1.324493823e+02 1.324493823e+02 2.36 1.182506743e+02 1.182506743e+02 2.38 1.055666746e+02 1.055666746e+02 2.40 9.422854301e+01 9.422854301e+01 2.42 8.408881111e+01 8.408881111e+01 2.44 7.501580580e+01 7.501580580e+01 2.46 6.689311380e+01 6.689311380e+01 2.48 5.961449446e+01 5.961449446e+01 2.50 5.309208239e+01 5.309208239e+01 2.52 4.724549512e+01 4.724549512e+01 2.54 4.200279845e+01 4.200279845e+01 2.56 3.729884920e+01 3.729884920e+01 2.58 3.307830282e+01 3.307830282e+01 2.60 2.929090308e+01 2.929090308e+01 2.62 2.589155990e+01 2.589155990e+01 2.64 2.284004925e+01 2.284004925e+01 2.66 2.010064708e+01 2.010064708e+01 2.68 1.764158067e+01 1.764158067e+01 2.70 1.543424035e+01 1.543424035e+01 2.72 1.345295824e+01 1.345295824e+01 2.74 1.167223886e+01 1.167223886e+01 2.76 1.007245010e+01 1.007245010e+01 2.78 8.636975245e+00 8.636975245e+00 2.80 7.350378621e+00 7.350378621e+00 2.82 6.197758641e+00 6.197758641e+00 2.84 5.165737419e+00 5.165737419e+00 2.86 4.242066863e+00 4.242066863e+00 2.88 3.416195479e+00 3.416195479e+00 2.90 2.678493691e+00 2.678493691e+00 2.92 2.020227399e+00 2.020227399e+00 2.94 1.433683687e+00 1.433683687e+00 2.96 9.116570663e-01 9.116570663e-01 2.98 4.478162477e-01 4.478162477e-01 3.00 3.647854661e-02 3.647854661e-02 3.02 -3.274627970e-01 -3.274627970e-01 3.04 -6.485986779e-01 -6.485986779e-01 3.06 -9.310584581e-01 -9.310584581e-01 3.08 -1.178587689e+00 -1.178587689e+00 3.10 -1.394546027e+00 -1.394546027e+00 3.12 -1.582674050e+00 -1.582674050e+00 3.14 -1.745788242e+00 -1.745788242e+00 3.16 -1.885211087e+00 -1.885211087e+00 3.18 -2.003224804e+00 -2.003224804e+00 3.20 -2.101908289e+00 -2.101908289e+00 3.22 -2.183153118e+00 -2.183153118e+00 3.24 -2.248684332e+00 -2.248684332e+00 3.26 -2.300078611e+00 -2.300078611e+00 3.28 -2.338768227e+00 -2.338768227e+00 3.30 -2.366418862e+00 -2.366418862e+00 3.32 -2.383910883e+00 -2.383910883e+00 3.34 -2.392286190e+00 -2.392286190e+00 3.36 -2.392597112e+00 -2.392597112e+00 3.38 -2.385810259e+00 -2.385810259e+00 3.40 -2.372813066e+00 -2.372813066e+00 3.42 -2.354419331e+00 -2.354419331e+00 3.44 -2.331373921e+00 -2.331373921e+00 3.46 -2.304356777e+00 -2.304356777e+00 3.48 -2.273986406e+00 -2.273986406e+00 3.50 -2.240822972e+00 -2.240822972e+00 3.52 -2.205371127e+00 -2.205371127e+00 3.54 -2.168082702e+00 -2.168082702e+00 3.56 -2.129359345e+00 -2.129359345e+00 3.58 -2.089555187e+00 -2.089555187e+00 3.60 -2.049074117e+00 -2.049074117e+00 3.62 -2.008075024e+00 -2.008075024e+00 3.64 -1.966996378e+00 -1.966996378e+00 3.66 -1.925811697e+00 -1.925811697e+00 3.68 -1.884656544e+00 -1.884656544e+00 3.70 -1.843668370e+00 -1.843668370e+00 3.72 -1.803282599e+00 -1.803282599e+00 3.74 -1.763310189e+00 -1.763310189e+00 3.76 -1.723703765e+00 -1.723703765e+00 3.78 -1.684514866e+00 -1.684514866e+00 3.80 -1.645784067e+00 -1.645784067e+00 3.82 -1.607543691e+00 -1.607543691e+00 3.84 -1.569838321e+00 -1.569838321e+00 3.86 -1.532645489e+00 -1.532645489e+00 3.88 -1.495965732e+00 -1.495965732e+00 3.90 -1.459799276e+00 -1.459799276e+00 3.92 -1.424143068e+00 -1.424143068e+00 3.94 -1.388991941e+00 -1.388991941e+00 3.96 -1.354339538e+00 -1.354339538e+00 3.98 -1.320179012e+00 -1.320179012e+00 4.00 -1.286503535e+00 -1.286503535e+00 4.02 -1.253306679e+00 -1.253306679e+00 4.04 -1.221043782e+00 -1.221043782e+00 4.06 -1.189208681e+00 -1.189208681e+00 4.08 -1.157738209e+00 -1.157738209e+00 4.10 -1.126646834e+00 -1.126646834e+00 4.12 -1.095946614e+00 -1.095946614e+00 4.14 -1.065647414e+00 -1.065647414e+00 4.16 -1.035757107e+00 -1.035757107e+00 4.18 -1.006281757e+00 -1.006281757e+00 4.20 -9.772257857e-01 -9.772257857e-01 4.22 -9.485921357e-01 -9.485921357e-01 4.24 -9.203824227e-01 -9.203824227e-01 4.26 -8.925970847e-01 -8.925970847e-01 4.28 -8.652355298e-01 -8.652355298e-01 4.30 -8.382962824e-01 -8.382962824e-01 4.32 -8.117771306e-01 -8.117771306e-01 4.34 -7.856750098e-01 -7.856750098e-01 4.36 -7.599868920e-01 -7.599868920e-01 4.38 -7.347093591e-01 -7.347093591e-01 4.40 -7.098387463e-01 -7.098387463e-01 4.42 -6.853714043e-01 -6.853714043e-01 4.44 -6.613038469e-01 -6.613038469e-01 4.46 -6.376328944e-01 -6.376328944e-01 4.48 -6.143558102e-01 -6.143558102e-01 4.50 -5.914734238e-01 -5.914734238e-01 4.52 -5.691559531e-01 -5.691559531e-01 4.54 -5.472055598e-01 -5.472055598e-01 4.56 -5.256223196e-01 -5.256223196e-01 4.58 -5.044099645e-01 -5.044099645e-01 4.60 -4.835729555e-01 -4.835729555e-01 4.62 -4.631161895e-01 -4.631161895e-01 4.64 -4.430428879e-01 -4.430428879e-01 4.66 -4.233633080e-01 -4.233633080e-01 4.68 -4.040835805e-01 -4.040835805e-01 4.70 -3.852137602e-01 -3.852137602e-01 4.72 -3.667626851e-01 -3.667626851e-01 4.74 -3.487397217e-01 -3.487397217e-01 4.76 -3.311546398e-01 -3.311546398e-01 4.78 -3.140174716e-01 -3.140174716e-01 4.80 -2.973383537e-01 -2.973383537e-01 4.82 -2.811273584e-01 -2.811273584e-01 4.84 -2.653943167e-01 -2.653943167e-01 4.86 -2.501486375e-01 -2.501486375e-01 4.88 -2.354145922e-01 -2.354145922e-01 4.90 -2.211962998e-01 -2.211962998e-01 4.92 -2.074852101e-01 -2.074852101e-01 4.94 -1.942877255e-01 -1.942877255e-01 4.96 -1.816089545e-01 -1.816089545e-01 4.98 -1.694525881e-01 -1.694525881e-01 5.00 -1.578207968e-01 -1.578207968e-01 5.02 -1.467141493e-01 -1.467141493e-01 5.04 -1.361315547e-01 -1.361315547e-01 5.06 -1.260702292e-01 -1.260702292e-01 5.08 -1.165256872e-01 -1.165256872e-01 5.10 -1.074917571e-01 -1.074917571e-01 5.12 -9.896062078e-02 -9.896062078e-02 5.14 -9.092287557e-02 -9.092287557e-02 5.16 -8.336761650e-02 -8.336761650e-02 5.18 -7.628253742e-02 -7.628253742e-02 5.20 -6.965404813e-02 -6.965404813e-02 5.22 -6.346740486e-02 -6.346740486e-02 5.24 -5.770685149e-02 -5.770685149e-02 5.26 -5.235576837e-02 -5.235576837e-02 5.28 -4.739682594e-02 -4.739682594e-02 5.30 -4.281214039e-02 -4.281214039e-02 5.32 -3.858341826e-02 -3.858341826e-02 5.34 -3.472277134e-02 -3.472277134e-02 5.36 -3.117994315e-02 -3.117994315e-02 5.38 -2.793215335e-02 -2.793215335e-02 5.40 -2.496166821e-02 -2.496166821e-02 5.42 -2.225095853e-02 -2.225095853e-02 5.44 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