# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Cr2NiTi # 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 2024-03-01 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 -2.053384113e+02 -2.053384113e+02 1.04 -1.938832460e+02 -1.938832460e+02 1.06 -1.835702583e+02 -1.835702583e+02 1.08 -1.742767409e+02 -1.742767409e+02 1.10 -1.659722763e+02 -1.659722763e+02 1.12 -1.584912830e+02 -1.584912830e+02 1.14 -1.515973017e+02 -1.515973017e+02 1.16 -1.452284756e+02 -1.452284756e+02 1.18 -1.393513271e+02 -1.393513271e+02 1.20 -1.338227096e+02 -1.338227096e+02 1.22 -1.286226744e+02 -1.286226744e+02 1.24 -1.238499653e+02 -1.238499653e+02 1.26 -1.194081552e+02 -1.194081552e+02 1.28 -1.150533564e+02 -1.150533564e+02 1.30 -1.107328104e+02 -1.107328104e+02 1.32 -1.066063082e+02 -1.066063082e+02 1.34 -1.027556348e+02 -1.027556348e+02 1.36 -9.909344611e+01 -9.909344611e+01 1.38 -9.551295084e+01 -9.551295084e+01 1.40 -9.199298004e+01 -9.199298004e+01 1.42 -8.856000517e+01 -8.856000517e+01 1.44 -8.521361284e+01 -8.521361284e+01 1.46 -8.187109538e+01 -8.187109538e+01 1.48 -7.840081062e+01 -7.840081062e+01 1.50 -7.469052598e+01 -7.469052598e+01 1.52 -7.070675930e+01 -7.070675930e+01 1.54 -6.651494958e+01 -6.651494958e+01 1.56 -6.222713884e+01 -6.222713884e+01 1.58 -5.795605644e+01 -5.795605644e+01 1.60 -5.378984402e+01 -5.378984402e+01 1.62 -4.976588078e+01 -4.976588078e+01 1.64 -4.585962096e+01 -4.585962096e+01 1.66 -4.203001914e+01 -4.203001914e+01 1.68 -3.825112431e+01 -3.825112431e+01 1.70 -3.453703627e+01 -3.453703627e+01 1.72 -3.092701876e+01 -3.092701876e+01 1.74 -2.745927375e+01 -2.745927375e+01 1.76 -2.417816497e+01 -2.417816497e+01 1.78 -2.112241721e+01 -2.112241721e+01 1.80 -1.831930944e+01 -1.831930944e+01 1.82 -1.578768248e+01 -1.578768248e+01 1.84 -1.352773956e+01 -1.352773956e+01 1.86 -1.151236120e+01 -1.151236120e+01 1.88 -9.693876007e+00 -9.693876007e+00 1.90 -8.031720868e+00 -8.031720868e+00 1.92 -6.573624525e+00 -6.573624525e+00 1.94 -5.273681193e+00 -5.273681193e+00 1.96 -4.123217650e+00 -4.123217650e+00 1.98 -3.256916110e+00 -3.256916110e+00 2.00 -2.645557457e+00 -2.645557457e+00 2.02 -2.247636673e+00 -2.247636673e+00 2.04 -2.024753900e+00 -2.024753900e+00 2.06 -1.940572566e+00 -1.940572566e+00 2.08 -1.963736900e+00 -1.963736900e+00 2.10 -2.068427023e+00 -2.068427023e+00 2.12 -2.233707261e+00 -2.233707261e+00 2.14 -2.441677035e+00 -2.441677035e+00 2.16 -2.675007443e+00 -2.675007443e+00 2.18 -2.916253766e+00 -2.916253766e+00 2.20 -3.146914330e+00 -3.146914330e+00 2.22 -3.352550238e+00 -3.352550238e+00 2.24 -3.525726716e+00 -3.525726716e+00 2.26 -3.662864846e+00 -3.662864846e+00 2.28 -3.766168015e+00 -3.766168015e+00 2.30 -3.841211206e+00 -3.841211206e+00 2.32 -3.896914102e+00 -3.896914102e+00 2.34 -3.941373449e+00 -3.941373449e+00 2.36 -3.979544809e+00 -3.979544809e+00 2.38 -4.015653463e+00 -4.015653463e+00 2.40 -4.052044184e+00 -4.052044184e+00 2.42 -4.086944989e+00 -4.086944989e+00 2.44 -4.118350277e+00 -4.118350277e+00 2.46 -4.144727766e+00 -4.144727766e+00 2.48 -4.165257667e+00 -4.165257667e+00 2.50 -4.179533563e+00 -4.179533563e+00 2.52 -4.187164460e+00 -4.187164460e+00 2.54 -4.188332182e+00 -4.188332182e+00 2.56 -4.183528334e+00 -4.183528334e+00 2.58 -4.173244153e+00 -4.173244153e+00 2.60 -4.158119538e+00 -4.158119538e+00 2.62 -4.138756946e+00 -4.138756946e+00 2.64 -4.115586994e+00 -4.115586994e+00 2.66 -4.088905645e+00 -4.088905645e+00 2.68 -4.058775806e+00 -4.058775806e+00 2.70 -4.025228965e+00 -4.025228965e+00 2.72 -3.988478265e+00 -3.988478265e+00 2.74 -3.948671972e+00 -3.948671972e+00 2.76 -3.905823002e+00 -3.905823002e+00 2.78 -3.860123919e+00 -3.860123919e+00 2.80 -3.812060835e+00 -3.812060835e+00 2.82 -3.762235952e+00 -3.762235952e+00 2.84 -3.711175648e+00 -3.711175648e+00 2.86 -3.659118853e+00 -3.659118853e+00 2.88 -3.605961885e+00 -3.605961885e+00 2.90 -3.551448002e+00 -3.551448002e+00 2.92 -3.495538741e+00 -3.495538741e+00 2.94 -3.438080958e+00 -3.438080958e+00 2.96 -3.378912533e+00 -3.378912533e+00 2.98 -3.318052559e+00 -3.318052559e+00 3.00 -3.255717309e+00 -3.255717309e+00 3.02 -3.192282318e+00 -3.192282318e+00 3.04 -3.128183466e+00 -3.128183466e+00 3.06 -3.063724429e+00 -3.063724429e+00 3.08 -2.998979660e+00 -2.998979660e+00 3.10 -2.933895850e+00 -2.933895850e+00 3.12 -2.868424911e+00 -2.868424911e+00 3.14 -2.802326066e+00 -2.802326066e+00 3.16 -2.735248575e+00 -2.735248575e+00 3.18 -2.666942777e+00 -2.666942777e+00 3.20 -2.597247858e+00 -2.597247858e+00 3.22 -2.525985144e+00 -2.525985144e+00 3.24 -2.453004238e+00 -2.453004238e+00 3.26 -2.378261932e+00 -2.378261932e+00 3.28 -2.301832649e+00 -2.301832649e+00 3.30 -2.223884502e+00 -2.223884502e+00 3.32 -2.144720409e+00 -2.144720409e+00 3.34 -2.064928828e+00 -2.064928828e+00 3.36 -1.985027707e+00 -1.985027707e+00 3.38 -1.905387655e+00 -1.905387655e+00 3.40 -1.826327178e+00 -1.826327178e+00 3.42 -1.748146519e+00 -1.748146519e+00 3.44 -1.671071227e+00 -1.671071227e+00 3.46 -1.595278774e+00 -1.595278774e+00 3.48 -1.520936584e+00 -1.520936584e+00 3.50 -1.448234047e+00 -1.448234047e+00 3.52 -1.377373111e+00 -1.377373111e+00 3.54 -1.308546908e+00 -1.308546908e+00 3.56 -1.241941084e+00 -1.241941084e+00 3.58 -1.177697268e+00 -1.177697268e+00 3.60 -1.115873913e+00 -1.115873913e+00 3.62 -1.056496351e+00 -1.056496351e+00 3.64 -9.995706141e-01 -9.995706141e-01 3.66 -9.451106392e-01 -9.451106392e-01 3.68 -8.931242824e-01 -8.931242824e-01 3.70 -8.436044903e-01 -8.436044903e-01 3.72 -7.965058350e-01 -7.965058350e-01 3.74 -7.517289039e-01 -7.517289039e-01 3.76 -7.091638527e-01 -7.091638527e-01 3.78 -6.686982220e-01 -6.686982220e-01 3.80 -6.302175640e-01 -6.302175640e-01 3.82 -5.936061653e-01 -5.936061653e-01 3.84 -5.587473468e-01 -5.587473468e-01 3.86 -5.255278010e-01 -5.255278010e-01 3.88 -4.938678959e-01 -4.938678959e-01 3.90 -4.637053440e-01 -4.637053440e-01 3.92 -4.349777539e-01 -4.349777539e-01 3.94 -4.076199461e-01 -4.076199461e-01 3.96 -3.815619062e-01 -3.815619062e-01 3.98 -3.567334308e-01 -3.567334308e-01 4.00 -3.330643903e-01 -3.330643903e-01 4.02 -3.104903180e-01 -3.104903180e-01 4.04 -2.889615897e-01 -2.889615897e-01 4.06 -2.684313229e-01 -2.684313229e-01 4.08 -2.488584085e-01 -2.488584085e-01 4.10 -2.302087294e-01 -2.302087294e-01 4.12 -2.124484777e-01 -2.124484777e-01 4.14 -1.955308223e-01 -1.955308223e-01 4.16 -1.793872094e-01 -1.793872094e-01 4.18 -1.639477562e-01 -1.639477562e-01 4.20 -1.491633051e-01 -1.491633051e-01 4.22 -1.351960319e-01 -1.351960319e-01 4.24 -1.222708273e-01 -1.222708273e-01 4.26 -1.105264406e-01 -1.105264406e-01 4.28 -9.994924766e-02 -9.994924766e-02 4.30 -9.052915022e-02 -9.052915022e-02 4.32 -8.228062997e-02 -8.228062997e-02 4.34 -7.521464603e-02 -7.521464603e-02 4.36 -6.932484192e-02 -6.932484192e-02 4.38 -6.457368925e-02 -6.457368925e-02 4.40 -6.087785543e-02 -6.087785543e-02 4.42 -5.810479331e-02 -5.810479331e-02 4.44 -5.607380966e-02 -5.607380966e-02 4.46 -5.456168023e-02 -5.456168023e-02 4.48 -5.331148437e-02 -5.331148437e-02 4.50 -5.204653038e-02 -5.204653038e-02 4.52 -5.048581189e-02 -5.048581189e-02 4.54 -4.836374711e-02 -4.836374711e-02 4.56 -4.546775208e-02 -4.546775208e-02 4.58 -4.165378926e-02 -4.165378926e-02 4.60 -3.686597045e-02 -3.686597045e-02 4.62 -3.115341409e-02 -3.115341409e-02 4.64 -2.467733894e-02 -2.467733894e-02 4.66 -1.770265628e-02 -1.770265628e-02 4.68 -1.057060360e-02 -1.057060360e-02 4.70 -3.657231893e-03 -3.657231893e-03 4.72 2.675490611e-03 2.675490611e-03 4.74 8.136747026e-03 8.136747026e-03 4.76 1.254623525e-02 1.254623525e-02 4.78 1.586600039e-02 1.586600039e-02 4.80 1.818539650e-02 1.818539650e-02 4.82 1.965103106e-02 1.965103106e-02 4.84 2.044987115e-02 2.044987115e-02 4.86 2.077717329e-02 2.077717329e-02 4.88 2.080951798e-02 2.080951798e-02 4.90 2.068843086e-02 2.068843086e-02 4.92 2.051411583e-02 2.051411583e-02 4.94 2.034706966e-02 2.034706966e-02 4.96 2.021451031e-02 2.021451031e-02 4.98 2.011886066e-02 2.011886066e-02 5.00 2.004682310e-02 2.004682310e-02 5.02 1.997460493e-02 1.997460493e-02 5.04 1.986647610e-02 1.986647610e-02 5.06 1.970742582e-02 1.970742582e-02 5.08 1.949767121e-02 1.949767121e-02 5.10 1.923866776e-02 1.923866776e-02 5.12 1.893288985e-02 1.893288985e-02 5.14 1.858336122e-02 1.858336122e-02 5.16 1.819365442e-02 1.819365442e-02 5.18 1.776732832e-02 1.776732832e-02 5.20 1.730775584e-02 1.730775584e-02 5.22 1.681949373e-02 1.681949373e-02 5.24 1.630810067e-02 1.630810067e-02 5.26 1.577632592e-02 1.577632592e-02 5.28 1.522441311e-02 1.522441311e-02 5.30 1.464996109e-02 1.464996109e-02 5.32 1.404849908e-02 1.404849908e-02 5.34 1.341382171e-02 1.341382171e-02 5.36 1.273881962e-02 1.273881962e-02 5.38 1.201663043e-02 1.201663043e-02 5.40 1.124204913e-02 1.124204913e-02 5.42 1.041297921e-02 1.041297921e-02 5.44 9.531936587e-03 9.531936587e-03 5.46 8.607307768e-03 8.607307768e-03 5.48 7.653911547e-03 7.653911547e-03 5.50 6.694202275e-03 6.694202275e-03 5.52 5.756522508e-03 5.756522508e-03 5.54 4.865788371e-03 4.865788371e-03 5.56 4.031446628e-03 4.031446628e-03 5.58 3.262427822e-03 3.262427822e-03 5.60 2.567877855e-03 2.567877855e-03 5.62 1.955829860e-03 1.955829860e-03 5.64 1.431717199e-03 1.431717199e-03 5.66 9.980765074e-04 9.980765074e-04 5.68 6.537997019e-04 6.537997019e-04 5.70 3.943398871e-04 3.943398871e-04 5.72 2.117572537e-04 2.117572537e-04 5.74 9.523174169e-05 9.523174169e-05 5.76 3.144708700e-05 3.144708700e-05 5.78 5.212087301e-06 5.212087301e-06 5.80 8.060280174e-09 8.050711209e-09 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00