# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ti2VZr # 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 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 1.255754110e+02 1.255754110e+02 1.14 1.195182127e+02 1.195182127e+02 1.16 1.137094244e+02 1.137094244e+02 1.18 1.081397604e+02 1.081397604e+02 1.20 1.028002586e+02 1.028002586e+02 1.22 9.768226931e+01 9.768226931e+01 1.24 9.277744576e+01 9.277744576e+01 1.26 8.807773385e+01 8.807773385e+01 1.28 8.357536268e+01 8.357536268e+01 1.30 7.926283523e+01 7.926283523e+01 1.32 7.513291939e+01 7.513291939e+01 1.34 7.117863914e+01 7.117863914e+01 1.36 6.739326616e+01 6.739326616e+01 1.38 6.377031155e+01 6.377031155e+01 1.40 6.030351789e+01 6.030351789e+01 1.42 5.698685154e+01 5.698685154e+01 1.44 5.381449510e+01 5.381449510e+01 1.46 5.078084020e+01 5.078084020e+01 1.48 4.788048050e+01 4.788048050e+01 1.50 4.510820481e+01 4.510820481e+01 1.52 4.245899053e+01 4.245899053e+01 1.54 3.992799730e+01 3.992799730e+01 1.56 3.751056076e+01 3.751056076e+01 1.58 3.520218655e+01 3.520218655e+01 1.60 3.299854458e+01 3.299854458e+01 1.62 3.089546332e+01 3.089546332e+01 1.64 2.888892445e+01 2.888892445e+01 1.66 2.697505752e+01 2.697505752e+01 1.68 2.515013489e+01 2.515013489e+01 1.70 2.341056681e+01 2.341056681e+01 1.72 2.175289661e+01 2.175289661e+01 1.74 2.017379611e+01 2.017379611e+01 1.76 1.867006113e+01 1.867006113e+01 1.78 1.723860721e+01 1.723860721e+01 1.80 1.587646535e+01 1.587646535e+01 1.82 1.458077804e+01 1.458077804e+01 1.84 1.334879532e+01 1.334879532e+01 1.86 1.217787098e+01 1.217787098e+01 1.88 1.106545891e+01 1.106545891e+01 1.90 1.000910957e+01 1.000910957e+01 1.92 9.006466583e+00 9.006466583e+00 1.94 8.055263382e+00 8.055263382e+00 1.96 7.153320059e+00 7.153320059e+00 1.98 6.298540250e+00 6.298540250e+00 2.00 5.488908158e+00 5.488908158e+00 2.02 4.722485666e+00 4.722485666e+00 2.04 3.997409545e+00 3.997409545e+00 2.06 3.311888763e+00 3.311888763e+00 2.08 2.664201880e+00 2.664201880e+00 2.10 2.052694534e+00 2.052694534e+00 2.12 1.475777011e+00 1.475777011e+00 2.14 9.319218955e-01 9.319218955e-01 2.16 4.196618102e-01 4.196618102e-01 2.18 -6.241277930e-02 -6.241277930e-02 2.20 -5.156556732e-01 -5.156556732e-01 2.22 -9.413669825e-01 -9.413669825e-01 2.24 -1.340795096e+00 -1.340795096e+00 2.26 -1.715138587e+00 -1.715138587e+00 2.28 -2.065548046e+00 -2.065548046e+00 2.30 -2.393127854e+00 -2.393127854e+00 2.32 -2.698937899e+00 -2.698937899e+00 2.34 -2.983995219e+00 -2.983995219e+00 2.36 -3.249275603e+00 -3.249275603e+00 2.38 -3.495715127e+00 -3.495715127e+00 2.40 -3.724211636e+00 -3.724211636e+00 2.42 -3.935626179e+00 -3.935626179e+00 2.44 -4.130784387e+00 -4.130784387e+00 2.46 -4.310477812e+00 -4.310477812e+00 2.48 -4.475465204e+00 -4.475465204e+00 2.50 -4.626473759e+00 -4.626473759e+00 2.52 -4.764200310e+00 -4.764200310e+00 2.54 -4.889312482e+00 -4.889312482e+00 2.56 -5.002449805e+00 -5.002449805e+00 2.58 -5.104224787e+00 -5.104224787e+00 2.60 -5.195223943e+00 -5.195223943e+00 2.62 -5.276008801e+00 -5.276008801e+00 2.64 -5.347116854e+00 -5.347116854e+00 2.66 -5.409062495e+00 -5.409062495e+00 2.68 -5.462337902e+00 -5.462337902e+00 2.70 -5.507413904e+00 -5.507413904e+00 2.72 -5.544740811e+00 -5.544740811e+00 2.74 -5.574749209e+00 -5.574749209e+00 2.76 -5.597850734e+00 -5.597850734e+00 2.78 -5.614438815e+00 -5.614438815e+00 2.80 -5.624889384e+00 -5.624889384e+00 2.82 -5.629561571e+00 -5.629561571e+00 2.84 -5.628798364e+00 -5.628798364e+00 2.86 -5.622927248e+00 -5.622927248e+00 2.88 -5.612260823e+00 -5.612260823e+00 2.90 -5.597097395e+00 -5.597097395e+00 2.92 -5.577721547e+00 -5.577721547e+00 2.94 -5.554404690e+00 -5.554404690e+00 2.96 -5.527405591e+00 -5.527405591e+00 2.98 -5.496970882e+00 -5.496970882e+00 3.00 -5.463335553e+00 -5.463335553e+00 3.02 -5.426723421e+00 -5.426723421e+00 3.04 -5.387347586e+00 -5.387347586e+00 3.06 -5.345410869e+00 -5.345410869e+00 3.08 -5.301106232e+00 -5.301106232e+00 3.10 -5.254617180e+00 -5.254617180e+00 3.12 -5.206118156e+00 -5.206118156e+00 3.14 -5.155774912e+00 -5.155774912e+00 3.16 -5.103744869e+00 -5.103744869e+00 3.18 -5.050177466e+00 -5.050177466e+00 3.20 -4.995214490e+00 -4.995214490e+00 3.22 -4.938990401e+00 -4.938990401e+00 3.24 -4.881632636e+00 -4.881632636e+00 3.26 -4.823261905e+00 -4.823261905e+00 3.28 -4.763992480e+00 -4.763992480e+00 3.30 -4.703932464e+00 -4.703932464e+00 3.32 -4.643184055e+00 -4.643184055e+00 3.34 -4.581843801e+00 -4.581843801e+00 3.36 -4.520002840e+00 -4.520002840e+00 3.38 -4.457747131e+00 -4.457747131e+00 3.40 -4.395157684e+00 -4.395157684e+00 3.42 -4.332310769e+00 -4.332310769e+00 3.44 -4.269278125e+00 -4.269278125e+00 3.46 -4.206127157e+00 -4.206127157e+00 3.48 -4.142921124e+00 -4.142921124e+00 3.50 -4.079719327e+00 -4.079719327e+00 3.52 -4.016577276e+00 -4.016577276e+00 3.54 -3.953546865e+00 -3.953546865e+00 3.56 -3.890676525e+00 -3.890676525e+00 3.58 -3.828011385e+00 -3.828011385e+00 3.60 -3.765593414e+00 -3.765593414e+00 3.62 -3.703461566e+00 -3.703461566e+00 3.64 -3.641651913e+00 -3.641651913e+00 3.66 -3.580197774e+00 -3.580197774e+00 3.68 -3.519129842e+00 -3.519129842e+00 3.70 -3.458476299e+00 -3.458476299e+00 3.72 -3.398262931e+00 -3.398262931e+00 3.74 -3.338513234e+00 -3.338513234e+00 3.76 -3.279248523e+00 -3.279248523e+00 3.78 -3.220488023e+00 -3.220488023e+00 3.80 -3.162248968e+00 -3.162248968e+00 3.82 -3.104546692e+00 -3.104546692e+00 3.84 -3.047394711e+00 -3.047394711e+00 3.86 -2.990804807e+00 -2.990804807e+00 3.88 -2.934787105e+00 -2.934787105e+00 3.90 -2.879350149e+00 -2.879350149e+00 3.92 -2.824500970e+00 -2.824500970e+00 3.94 -2.770245157e+00 -2.770245157e+00 3.96 -2.716586917e+00 -2.716586917e+00 3.98 -2.663529141e+00 -2.663529141e+00 4.00 -2.611073459e+00 -2.611073459e+00 4.02 -2.559220299e+00 -2.559220299e+00 4.04 -2.507968937e+00 -2.507968937e+00 4.06 -2.457317551e+00 -2.457317551e+00 4.08 -2.407263273e+00 -2.407263273e+00 4.10 -2.357802233e+00 -2.357802233e+00 4.12 -2.308929605e+00 -2.308929605e+00 4.14 -2.260639659e+00 -2.260639659e+00 4.16 -2.212925802e+00 -2.212925802e+00 4.18 -2.165780623e+00 -2.165780623e+00 4.20 -2.119195941e+00 -2.119195941e+00 4.22 -2.073162850e+00 -2.073162850e+00 4.24 -2.027671765e+00 -2.027671765e+00 4.26 -1.982712478e+00 -1.982712478e+00 4.28 -1.938274202e+00 -1.938274202e+00 4.30 -1.894345635e+00 -1.894345635e+00 4.32 -1.850915016e+00 -1.850915016e+00 4.34 -1.807970191e+00 -1.807970191e+00 4.36 -1.765498687e+00 -1.765498687e+00 4.38 -1.723487788e+00 -1.723487788e+00 4.40 -1.681924624e+00 -1.681924624e+00 4.42 -1.640796268e+00 -1.640796268e+00 4.44 -1.600089841e+00 -1.600089841e+00 4.46 -1.559792631e+00 -1.559792631e+00 4.48 -1.519892225e+00 -1.519892225e+00 4.50 -1.480376650e+00 -1.480376650e+00 4.52 -1.441234535e+00 -1.441234535e+00 4.54 -1.402455279e+00 -1.402455279e+00 4.56 -1.364029240e+00 -1.364029240e+00 4.58 -1.325947935e+00 -1.325947935e+00 4.60 -1.288204251e+00 -1.288204251e+00 4.62 -1.250792672e+00 -1.250792672e+00 4.64 -1.213709509e+00 -1.213709509e+00 4.66 -1.176953138e+00 -1.176953138e+00 4.68 -1.140524238e+00 -1.140524238e+00 4.70 -1.104426021e+00 -1.104426021e+00 4.72 -1.068664452e+00 -1.068664452e+00 4.74 -1.033248445e+00 -1.033248445e+00 4.76 -9.981900341e-01 -9.981900341e-01 4.78 -9.635044979e-01 -9.635044979e-01 4.80 -9.292104374e-01 -9.292104374e-01 4.82 -8.953297900e-01 -8.953297900e-01 4.84 -8.618877715e-01 -8.618877715e-01 4.86 -8.289127357e-01 -8.289127357e-01 4.88 -7.964359447e-01 -7.964359447e-01 4.90 -7.644912429e-01 -7.644912429e-01 4.92 -7.331146339e-01 -7.331146339e-01 4.94 -7.023437616e-01 -7.023437616e-01 4.96 -6.722173010e-01 -6.722173010e-01 4.98 -6.427742708e-01 -6.427742708e-01 5.00 -6.140532819e-01 -6.140532819e-01 5.02 -5.860917438e-01 -5.860917438e-01 5.04 -5.589250511e-01 -5.589250511e-01 5.06 -5.325857782e-01 -5.325857782e-01 5.08 -5.071029104e-01 -5.071029104e-01 5.10 -4.825011394e-01 -4.825011394e-01 5.12 -4.587688178e-01 -4.587688178e-01 5.14 -4.340011050e-01 -4.340011050e-01 5.16 -4.024538803e-01 -4.024538803e-01 5.18 -3.722388643e-01 -3.722388643e-01 5.20 -3.586218143e-01 -3.586218143e-01 5.22 -3.451921651e-01 -3.451921651e-01 5.24 -3.321628518e-01 -3.321628518e-01 5.26 -3.195098361e-01 -3.195098361e-01 5.28 -3.072116333e-01 -3.072116333e-01 5.30 -2.952491922e-01 -2.952491922e-01 5.32 -2.836057373e-01 -2.836057373e-01 5.34 -2.722665839e-01 -2.722665839e-01 5.36 -2.612189386e-01 -2.612189386e-01 5.38 -2.504516914e-01 -2.504516914e-01 5.40 -2.399552108e-01 -2.399552108e-01 5.42 -2.297211452e-01 -2.297211452e-01 5.44 -2.197422367e-01 -2.197422367e-01 5.46 -2.100121507e-01 -2.100121507e-01 5.48 -2.005253230e-01 -2.005253230e-01 5.50 -1.912768246e-01 -1.912768246e-01 5.52 -1.822622455e-01 -1.822622455e-01 5.54 -1.734775952e-01 -1.734775952e-01 5.56 -1.649192200e-01 -1.649192200e-01 5.58 -1.565837334e-01 -1.565837334e-01 5.60 -1.484679601e-01 -1.484679601e-01 5.62 -1.405688900e-01 -1.405688900e-01 5.64 -1.328836407e-01 -1.328836407e-01 5.66 -1.254094272e-01 -1.254094272e-01 5.68 -1.181435372e-01 -1.181435372e-01 5.70 -1.110833106e-01 -1.110833106e-01 5.72 -1.042261219e-01 -1.042261219e-01 5.74 -9.756936573e-02 -9.756936573e-02 5.76 -9.111044316e-02 -9.111044316e-02 5.78 -8.484675026e-02 -8.484675026e-02 5.80 -7.877566713e-02 -7.877566713e-02 5.82 -7.289454794e-02 -7.289454794e-02 5.84 -6.720071165e-02 -6.720071165e-02 5.86 -6.169143351e-02 -6.169143351e-02 5.88 -5.636393716e-02 -5.636393716e-02 5.90 -5.121538758e-02 -5.121538758e-02 5.92 -4.633101017e-02 -4.633101017e-02 5.94 -4.292233335e-02 -4.292233335e-02 5.96 -4.287247165e-02 -4.287247165e-02 5.98 -3.696767297e-02 -3.696767297e-02 6.00 -2.098656973e-22 -2.045197628e-22