# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Mo # implementation = 2017--Kim-J-S--Pt-Mo--LAMMPS--ipr1 # composition = MoPt # 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 3.637818553e+02 3.637818553e+02 nan nan 0.74 nan nan nan nan 3.458431151e+02 3.458431151e+02 nan nan 0.76 nan nan nan nan 3.285647200e+02 3.285647200e+02 nan nan 0.78 nan nan nan nan 3.119390469e+02 3.119390469e+02 nan nan 0.80 nan nan nan nan 2.959565327e+02 2.959565327e+02 nan nan 0.82 nan nan nan nan 2.806059979e+02 2.806059979e+02 nan nan 0.84 4.287702553e+02 4.287702553e+02 nan nan 2.658749301e+02 2.658749301e+02 nan nan 0.86 4.076493124e+02 4.076493124e+02 nan nan 2.517497293e+02 2.517497293e+02 nan nan 0.88 3.872997088e+02 3.872997088e+02 nan nan 2.382159228e+02 2.382159228e+02 nan nan 0.90 3.677128314e+02 3.677128314e+02 nan nan 2.252583513e+02 2.252583513e+02 nan nan 0.92 3.488780742e+02 3.488780742e+02 5.190007634e+02 5.190007634e+02 2.128613308e+02 2.128613308e+02 nan nan 0.94 3.307831146e+02 3.307831146e+02 4.922057292e+02 4.922057292e+02 2.010087929e+02 2.010087929e+02 1.101073078e+03 1.101073078e+03 0.96 3.134141637e+02 3.134141637e+02 4.665213536e+02 4.665213536e+02 1.896844069e+02 1.896844069e+02 1.035372989e+03 1.035372989e+03 0.98 2.967561925e+02 2.967561925e+02 4.419193345e+02 4.419193345e+02 1.788716850e+02 1.788716850e+02 9.733260315e+02 9.733260315e+02 1.00 2.807931356e+02 2.807931356e+02 4.183705208e+02 4.183705208e+02 1.685540732e+02 1.685540732e+02 9.147405908e+02 9.147405908e+02 1.02 2.655080758e+02 2.655080758e+02 3.958451178e+02 3.958451178e+02 1.587150296e+02 1.587150296e+02 8.594345262e+02 8.594345262e+02 1.04 2.508834091e+02 2.508834091e+02 3.743128710e+02 3.743128710e+02 1.493380918e+02 1.493380918e+02 8.072347323e+02 8.072347323e+02 1.06 2.369009934e+02 2.369009934e+02 3.537432308e+02 3.537432308e+02 1.404069346e+02 1.404069346e+02 7.579767215e+02 7.579767215e+02 1.08 2.235422816e+02 2.235422816e+02 3.341055003e+02 3.341055003e+02 1.319054187e+02 1.319054187e+02 7.115042226e+02 7.115042226e+02 1.10 2.107884406e+02 2.107884406e+02 3.153689659e+02 3.153689659e+02 1.238176330e+02 1.238176330e+02 6.676687980e+02 6.676687980e+02 1.12 1.986204576e+02 1.986204576e+02 2.975030135e+02 2.975030135e+02 1.161279289e+02 1.161279289e+02 6.263294753e+02 6.263294753e+02 1.14 1.870192343e+02 1.870192343e+02 2.804772309e+02 2.804772309e+02 1.088209506e+02 1.088209506e+02 5.873523963e+02 5.873523963e+02 1.16 1.759656707e+02 1.759656707e+02 2.642614985e+02 2.642614985e+02 1.018816586e+02 1.018816586e+02 5.506104804e+02 5.506104804e+02 1.18 1.654407387e+02 1.654407387e+02 2.488260676e+02 2.488260676e+02 9.529535016e+01 9.529535016e+01 5.159831026e+02 5.159831026e+02 1.20 1.554255472e+02 1.554255472e+02 2.341416294e+02 2.341416294e+02 8.904767493e+01 8.904767493e+01 4.833557861e+02 4.833557861e+02 1.22 1.459013989e+02 1.459013989e+02 2.201793738e+02 2.201793738e+02 8.312464788e+01 8.312464788e+01 4.526199080e+02 4.526199080e+02 1.24 1.368498400e+02 1.368498400e+02 2.069110400e+02 2.069110400e+02 7.751265876e+01 7.751265876e+01 4.236724177e+02 4.236724177e+02 1.26 1.282527025e+02 1.282527025e+02 1.943089596e+02 1.943089596e+02 7.219847911e+01 7.219847911e+01 3.964155683e+02 3.964155683e+02 1.28 1.200921415e+02 1.200921415e+02 1.823460919e+02 1.823460919e+02 6.716926701e+01 6.716926701e+01 3.707566602e+02 3.707566602e+02 1.30 1.123506658e+02 1.123506658e+02 1.709960538e+02 1.709960538e+02 6.241256973e+01 6.241256973e+01 3.466077955e+02 3.466077955e+02 1.32 1.050111649e+02 1.050111649e+02 1.602331431e+02 1.602331431e+02 5.791632467e+01 5.791632467e+01 3.238856441e+02 3.238856441e+02 1.34 9.805693011e+01 9.805693011e+01 1.500323570e+02 1.500323570e+02 5.366885878e+01 5.366885878e+01 3.025112196e+02 3.025112196e+02 1.36 9.147167273e+01 9.147167273e+01 1.403694061e+02 1.403694061e+02 4.965888657e+01 4.965888657e+01 2.824096668e+02 2.824096668e+02 1.38 8.523953791e+01 8.523953791e+01 1.312207237e+02 1.312207237e+02 4.587550706e+01 4.587550706e+01 2.635100572e+02 2.635100572e+02 1.40 7.934511550e+01 7.934511550e+01 1.225634718e+02 1.225634718e+02 4.230819962e+01 4.230819962e+01 2.457451954e+02 2.457451954e+02 1.42 7.377344796e+01 7.377344796e+01 1.143755436e+02 1.143755436e+02 3.894681900e+01 3.894681900e+01 2.290514333e+02 2.290514333e+02 1.44 6.851003560e+01 6.851003560e+01 1.066355630e+02 1.066355630e+02 3.578158963e+01 3.578158963e+01 2.133684938e+02 2.133684938e+02 1.46 6.354083948e+01 6.354083948e+01 9.932288100e+01 9.932288100e+01 3.280304173e+01 3.280304173e+01 1.986393021e+02 1.986393021e+02 1.48 5.885228228e+01 5.885228228e+01 9.241756968e+01 9.241756968e+01 3.000185115e+01 3.000185115e+01 1.848098252e+02 1.848098252e+02 1.50 5.443124729e+01 5.443124729e+01 8.590041583e+01 8.590041583e+01 2.736907301e+01 2.736907301e+01 1.718289187e+02 1.718289187e+02 1.52 5.026507578e+01 5.026507578e+01 7.975291208e+01 7.975291208e+01 2.489619150e+01 2.489619150e+01 1.596481810e+02 1.596481810e+02 1.54 4.634156296e+01 4.634156296e+01 7.395724599e+01 7.395724599e+01 2.257509389e+01 2.257509389e+01 1.482218147e+02 1.482218147e+02 1.56 4.264895267e+01 4.264895267e+01 6.849628777e+01 6.849628777e+01 2.039804669e+01 2.039804669e+01 1.375064936e+02 1.375064936e+02 1.58 3.917593101e+01 3.917593101e+01 6.335357690e+01 6.335357690e+01 1.835767446e+01 1.835767446e+01 1.274612347e+02 1.274612347e+02 1.60 3.591161845e+01 3.591161845e+01 5.851330784e+01 5.851330784e+01 1.644694067e+01 1.644694067e+01 1.180472781e+02 1.180472781e+02 1.62 3.284553934e+01 3.284553934e+01 5.396031486e+01 5.396031486e+01 1.465913017e+01 1.465913017e+01 1.092279761e+02 1.092279761e+02 1.64 2.996761278e+01 2.996761278e+01 4.968005629e+01 4.968005629e+01 1.298783338e+01 1.298783338e+01 1.009686856e+02 1.009686856e+02 1.66 2.726817867e+01 2.726817867e+01 4.565859829e+01 4.565859829e+01 1.142693167e+01 1.142693167e+01 9.323666314e+01 9.323666314e+01 1.68 2.473798791e+01 2.473798791e+01 4.188259808e+01 4.188259808e+01 9.970583942e+00 9.970583942e+00 8.600096738e+01 8.600096738e+01 1.70 2.236818988e+01 2.236818988e+01 3.833928703e+01 3.833928703e+01 8.613214209e+00 8.613214209e+00 7.923236464e+01 7.923236464e+01 1.72 2.015031992e+01 2.015031992e+01 3.501645348e+01 3.501645348e+01 7.349500054e+00 7.349500054e+00 7.290323990e+01 7.290323990e+01 1.74 1.807628693e+01 1.807628693e+01 3.190242543e+01 3.190242543e+01 6.174361826e+00 6.174361826e+00 6.698751201e+01 6.698751201e+01 1.76 1.613836101e+01 1.613836101e+01 2.898605323e+01 2.898605323e+01 5.082952507e+00 5.082952507e+00 6.146055306e+01 6.146055306e+01 1.78 1.432916131e+01 1.432916131e+01 2.625669225e+01 2.625669225e+01 4.070648200e+00 4.070648200e+00 5.629911186e+01 5.629911186e+01 1.80 1.264164397e+01 1.264164397e+01 2.370418574e+01 2.370418574e+01 3.133038948e+00 3.133038948e+00 5.148124109e+01 5.148124109e+01 1.82 1.106909025e+01 1.106909025e+01 2.131884771e+01 2.131884771e+01 2.265920304e+00 2.265920304e+00 4.698622821e+01 4.698622821e+01 1.84 9.605094858e+00 9.605094858e+00 1.909144604e+01 1.909144604e+01 1.465285110e+00 1.465285110e+00 4.279452979e+01 4.279452979e+01 1.86 8.243554448e+00 8.243554448e+00 1.701318588e+01 1.701318588e+01 7.273156239e-01 7.273156239e-01 3.888770910e+01 3.888770910e+01 1.88 6.978656366e+00 6.978656366e+00 1.507569323e+01 1.507569323e+01 4.837603670e-02 4.837603670e-02 3.524837695e+01 3.524837695e+01 1.90 5.804867609e+00 5.804867609e+00 1.327099884e+01 1.327099884e+01 -5.749947332e-01 -5.749947332e-01 3.186013542e+01 3.186013542e+01 1.92 4.716924029e+00 4.716924029e+00 1.159152246e+01 1.159152246e+01 -1.146089981e+00 -1.146089981e+00 2.870752450e+01 2.870752450e+01 1.94 3.709819777e+00 3.709819777e+00 1.003005737e+01 1.003005737e+01 -1.668041907e+00 -1.668041907e+00 2.577597147e+01 2.577597147e+01 1.96 2.778797008e+00 2.778797008e+00 8.579755345e+00 8.579755345e+00 -2.143828076e+00 -2.143828076e+00 2.305174278e+01 2.305174278e+01 1.98 1.919336197e+00 1.919336197e+00 7.234111908e+00 7.234111908e+00 -2.576277664e+00 -2.576277664e+00 2.052189848e+01 2.052189848e+01 2.00 1.127159170e+00 1.127159170e+00 5.986952046e+00 5.986952046e+00 -2.968077502e+00 -2.968077502e+00 1.817424898e+01 1.817424898e+01 2.02 3.981809897e-01 3.981809897e-01 4.832416269e+00 4.832416269e+00 -3.321777922e+00 -3.321777922e+00 1.599731398e+01 1.599731398e+01 2.04 -2.714804152e-01 -2.714804152e-01 3.764947089e+00 3.764947089e+00 -3.639798425e+00 -3.639798425e+00 1.398028362e+01 1.398028362e+01 2.06 -8.854715242e-01 -8.854715242e-01 2.779275900e+00 2.779275900e+00 -3.924433170e+00 -3.924433170e+00 1.211298173e+01 1.211298173e+01 2.08 -1.447263560e+00 -1.447263560e+00 1.870410269e+00 1.870410269e+00 -4.177856292e+00 -4.177856292e+00 1.038583060e+01 1.038583060e+01 2.10 -1.960144348e+00 -1.960144348e+00 1.033621626e+00 1.033621626e+00 -4.402127056e+00 -4.402127056e+00 8.789817027e+00 8.789817027e+00 2.12 -2.427226465e+00 -2.427226465e+00 2.644333754e-01 2.644333754e-01 -4.599194848e+00 -4.599194848e+00 7.316463130e+00 7.316463130e+00 2.14 -2.851455107e+00 -2.851455107e+00 -4.413906048e-01 -4.413906048e-01 -4.770904018e+00 -4.770904018e+00 5.957794761e+00 5.957794761e+00 2.16 -3.235615700e+00 -3.235615700e+00 -1.087857048e+00 -1.087857048e+00 -4.918998562e+00 -4.918998562e+00 4.706313837e+00 4.706313837e+00 2.18 -3.582341240e+00 -3.582341240e+00 -1.678753995e+00 -1.678753995e+00 -5.045126660e+00 -5.045126660e+00 3.554971630e+00 3.554971630e+00 2.20 -3.894119379e+00 -3.894119379e+00 -2.217661097e+00 -2.217661097e+00 -5.150845067e+00 -5.150845067e+00 2.497143487e+00 2.497143487e+00 2.22 -4.173299246e+00 -4.173299246e+00 -2.707959530e+00 -2.707959530e+00 -5.237623364e+00 -5.237623364e+00 1.526604894e+00 1.526604894e+00 2.24 -4.422098021e+00 -4.422098021e+00 -3.152841540e+00 -3.152841540e+00 -5.306848069e+00 -5.306848069e+00 6.375088110e-01 6.375088110e-01 2.26 -4.642607265e+00 -4.642607265e+00 -3.555319603e+00 -3.555319603e+00 -5.359826609e+00 -5.359826609e+00 -1.756357796e-01 -1.756357796e-01 2.28 -4.836798997e+00 -4.836798997e+00 -3.918235239e+00 -3.918235239e+00 -5.397791165e+00 -5.397791165e+00 -9.179841688e-01 -9.179841688e-01 2.30 -5.006531545e+00 -5.006531545e+00 -4.244267451e+00 -4.244267451e+00 -5.421900943e+00 -5.421900943e+00 -1.594375127e+00 -1.594375127e+00 2.32 -5.153555155e+00 -5.153555155e+00 -4.535862253e+00 -4.535862253e+00 -5.418096734e+00 -5.418096734e+00 -2.209349070e+00 -2.209349070e+00 2.34 -5.279517384e+00 -5.279517384e+00 -4.794819381e+00 -4.794819381e+00 -5.275179104e+00 -5.275179104e+00 -2.767165243e+00 -2.767165243e+00 2.36 -5.385968262e+00 -5.385968262e+00 -5.024384032e+00 -5.024384032e+00 -5.188399021e+00 -5.188399021e+00 -3.271817973e+00 -3.271817973e+00 2.38 -5.474365250e+00 -5.474365250e+00 -5.226716197e+00 -5.226716197e+00 -5.170130156e+00 -5.170130156e+00 -3.727052028e+00 -3.727052028e+00 2.40 -5.546077979e+00 -5.546077979e+00 -5.403395847e+00 -5.403395847e+00 -5.143095599e+00 -5.143095599e+00 -4.136377143e+00 -4.136377143e+00 2.42 -5.602392797e+00 -5.602392797e+00 -5.556285569e+00 -5.556285569e+00 -5.108075117e+00 -5.108075117e+00 -4.503081744e+00 -4.503081744e+00 2.44 -5.644517110e+00 -5.644517110e+00 -5.687135454e+00 -5.687135454e+00 -5.065801120e+00 -5.065801120e+00 -4.830245918e+00 -4.830245918e+00 2.46 -5.673583538e+00 -5.673583538e+00 -5.797589053e+00 -5.797589053e+00 -5.016961418e+00 -5.016961418e+00 -5.120753672e+00 -5.120753672e+00 2.48 -5.690653889e+00 -5.690653889e+00 -5.889189054e+00 -5.889189054e+00 -4.962201862e+00 -4.962201862e+00 -5.377304479e+00 -5.377304479e+00 2.50 -5.696722945e+00 -5.696722945e+00 -5.963382696e+00 -5.963382696e+00 -4.902128856e+00 -4.902128856e+00 -5.602193211e+00 -5.602193211e+00 2.52 -5.692722089e+00 -5.692722089e+00 -6.021526942e+00 -6.021526942e+00 -4.837311769e+00 -4.837311769e+00 -5.795935870e+00 -5.795935870e+00 2.54 -5.679522752e+00 -5.679522752e+00 -6.064893399e+00 -6.064893399e+00 -4.768285214e+00 -4.768285214e+00 -5.962952366e+00 -5.962952366e+00 2.56 -5.656615895e+00 -5.656615895e+00 -6.094673010e+00 -6.094673010e+00 -4.695551221e+00 -4.695551221e+00 -6.107413540e+00 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