# 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 = TiZr # 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 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 nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 6.066900018e+01 6.066900018e+01 nan nan 0.90 nan nan nan nan 5.781203811e+01 5.781203811e+01 nan nan 0.92 nan nan nan nan 5.507165983e+01 5.507165983e+01 nan nan 0.94 nan nan nan nan 5.244327471e+01 5.244327471e+01 nan nan 0.96 nan nan nan nan 4.992246926e+01 4.992246926e+01 nan nan 0.98 nan nan nan nan 4.750500117e+01 4.750500117e+01 nan nan 1.00 nan nan nan nan 4.518679347e+01 4.518679347e+01 nan nan 1.02 nan nan nan nan 4.296392871e+01 4.296392871e+01 nan nan 1.04 1.008306250e+02 1.008306250e+02 nan nan 4.083264333e+01 4.083264333e+01 nan nan 1.06 9.572850715e+01 9.572850715e+01 nan nan 3.878932201e+01 3.878932201e+01 nan nan 1.08 9.085869756e+01 9.085869756e+01 nan nan 3.683049230e+01 3.683049230e+01 nan nan 1.10 8.621081938e+01 8.621081938e+01 nan nan 3.495281927e+01 3.495281927e+01 nan nan 1.12 8.177496436e+01 8.177496436e+01 1.486883218e+02 1.486883218e+02 3.315310036e+01 3.315310036e+01 nan nan 1.14 7.754167133e+01 7.754167133e+01 1.418782033e+02 1.418782033e+02 3.142826028e+01 3.142826028e+01 1.400484343e+02 1.400484343e+02 1.16 7.350190567e+01 7.350190567e+01 1.353390156e+02 1.353390156e+02 2.977534618e+01 2.977534618e+01 1.338595734e+02 1.338595734e+02 1.18 6.964703976e+01 6.964703976e+01 1.290607428e+02 1.290607428e+02 2.819152290e+01 2.819152290e+01 1.279065015e+02 1.279065015e+02 1.20 6.596883432e+01 6.596883432e+01 1.230337233e+02 1.230337233e+02 2.667406831e+01 2.667406831e+01 1.221809217e+02 1.221809217e+02 1.22 6.245942064e+01 6.245942064e+01 1.172486370e+02 1.172486370e+02 2.522036892e+01 2.522036892e+01 1.166748147e+02 1.166748147e+02 1.24 5.911128358e+01 5.911128358e+01 1.116964939e+02 1.116964939e+02 2.382791556e+01 2.382791556e+01 1.113804300e+02 1.113804300e+02 1.26 5.591724542e+01 5.591724542e+01 1.063686229e+02 1.063686229e+02 2.249429919e+01 2.249429919e+01 1.062902773e+02 1.062902773e+02 1.28 5.287045043e+01 5.287045043e+01 1.012566605e+02 1.012566605e+02 2.121720693e+01 2.121720693e+01 1.013971177e+02 1.013971177e+02 1.30 4.996435011e+01 4.996435011e+01 9.635254047e+01 9.635254047e+01 1.999441815e+01 1.999441815e+01 9.669395554e+01 9.669395554e+01 1.32 4.719268923e+01 4.719268923e+01 9.164848350e+01 9.164848350e+01 1.882380078e+01 1.882380078e+01 9.217403102e+01 9.217403102e+01 1.34 4.454949240e+01 4.454949240e+01 8.713698743e+01 8.713698743e+01 1.770330769e+01 1.770330769e+01 8.783081199e+01 8.783081199e+01 1.36 4.202905130e+01 4.202905130e+01 8.281081765e+01 8.281081765e+01 1.663097323e+01 1.663097323e+01 8.365798675e+01 8.365798675e+01 1.38 3.962591256e+01 3.962591256e+01 7.866299783e+01 7.866299783e+01 1.560490993e+01 1.560490993e+01 7.964945690e+01 7.964945690e+01 1.40 3.733486607e+01 3.733486607e+01 7.468680105e+01 7.468680105e+01 1.462330528e+01 1.462330528e+01 7.579933032e+01 7.579933032e+01 1.42 3.515093401e+01 3.515093401e+01 7.087574118e+01 7.087574118e+01 1.368441868e+01 1.368441868e+01 7.210191451e+01 7.210191451e+01 1.44 3.306936021e+01 3.306936021e+01 6.722356454e+01 6.722356454e+01 1.278657849e+01 1.278657849e+01 6.855171004e+01 6.855171004e+01 1.46 3.108560012e+01 3.108560012e+01 6.372424186e+01 6.372424186e+01 1.192817916e+01 1.192817916e+01 6.514340424e+01 6.514340424e+01 1.48 2.919531120e+01 2.919531120e+01 6.037196051e+01 6.037196051e+01 1.110767858e+01 1.110767858e+01 6.187186514e+01 6.187186514e+01 1.50 2.739434375e+01 2.739434375e+01 5.716111699e+01 5.716111699e+01 1.032359542e+01 1.032359542e+01 5.873213553e+01 5.873213553e+01 1.52 2.567873220e+01 2.567873220e+01 5.408630966e+01 5.408630966e+01 9.574506649e+00 9.574506649e+00 5.571942722e+01 5.571942722e+01 1.54 2.404468675e+01 2.404468675e+01 5.114233174e+01 5.114233174e+01 8.859045160e+00 8.859045160e+00 5.282911556e+01 5.282911556e+01 1.56 2.248858545e+01 2.248858545e+01 4.832416455e+01 4.832416455e+01 8.175897440e+00 8.175897440e+00 5.005673404e+01 5.005673404e+01 1.58 2.100696657e+01 2.100696657e+01 4.562697093e+01 4.562697093e+01 7.523801394e+00 7.523801394e+00 4.739796911e+01 4.739796911e+01 1.60 1.959652145e+01 1.959652145e+01 4.304608895e+01 4.304608895e+01 6.901544227e+00 6.901544227e+00 4.484865516e+01 4.484865516e+01 1.62 1.825408752e+01 1.825408752e+01 4.057702579e+01 4.057702579e+01 6.307960432e+00 6.307960432e+00 4.240476964e+01 4.240476964e+01 1.64 1.697664177e+01 1.697664177e+01 3.821545183e+01 3.821545183e+01 5.741929851e+00 5.741929851e+00 4.006242840e+01 4.006242840e+01 1.66 1.576129446e+01 1.576129446e+01 3.595719495e+01 3.595719495e+01 5.202375829e+00 5.202375829e+00 3.781788108e+01 3.781788108e+01 1.68 1.460528312e+01 1.460528312e+01 3.379823505e+01 3.379823505e+01 4.688263440e+00 4.688263440e+00 3.566750671e+01 3.566750671e+01 1.70 1.350596688e+01 1.350596688e+01 3.173469870e+01 3.173469870e+01 4.198597788e+00 4.198597788e+00 3.360780946e+01 3.360780946e+01 1.72 1.246082096e+01 1.246082096e+01 2.976285402e+01 2.976285402e+01 3.732422387e+00 3.732422387e+00 3.163541452e+01 3.163541452e+01 1.74 1.146743151e+01 1.146743151e+01 2.787910569e+01 2.787910569e+01 3.288817600e+00 3.288817600e+00 2.974706405e+01 2.974706405e+01 1.76 1.052349066e+01 1.052349066e+01 2.607999020e+01 2.607999020e+01 2.866899159e+00 2.866899159e+00 2.793961334e+01 2.793961334e+01 1.78 9.626791724e+00 9.626791724e+00 2.436217118e+01 2.436217118e+01 2.465816730e+00 2.465816730e+00 2.621002706e+01 2.621002706e+01 1.80 8.775224765e+00 8.775224765e+00 2.272243494e+01 2.272243494e+01 2.084752556e+00 2.084752556e+00 2.455537564e+01 2.455537564e+01 1.82 7.966772226e+00 7.966772226e+00 2.115768616e+01 2.115768616e+01 1.722920150e+00 1.722920150e+00 2.297283174e+01 2.297283174e+01 1.84 7.199504840e+00 7.199504840e+00 1.966494370e+01 1.966494370e+01 1.379563040e+00 1.379563040e+00 2.145966685e+01 2.145966685e+01 1.86 6.471577703e+00 6.471577703e+00 1.824133660e+01 1.824133660e+01 1.053953578e+00 1.053953578e+00 2.001324803e+01 2.001324803e+01 1.88 5.781226523e+00 5.781226523e+00 1.688410014e+01 1.688410014e+01 7.453917888e-01 7.453917888e-01 1.863103469e+01 1.863103469e+01 1.90 5.126764051e+00 5.126764051e+00 1.559057213e+01 1.559057213e+01 4.532042731e-01 4.532042731e-01 1.731057556e+01 1.731057556e+01 1.92 4.506576662e+00 4.506576662e+00 1.435818925e+01 1.435818925e+01 1.767431564e-01 1.767431564e-01 1.604950563e+01 1.604950563e+01 1.94 3.919121104e+00 3.919121104e+00 1.318448358e+01 1.318448358e+01 -8.461491970e-02 -8.461491970e-02 1.484554334e+01 1.484554334e+01 1.96 3.362921385e+00 3.362921385e+00 1.206707915e+01 1.206707915e+01 -3.314697633e-01 -3.314697633e-01 1.369648777e+01 1.369648777e+01 1.98 2.836565804e+00 2.836565804e+00 1.100368876e+01 1.100368876e+01 -5.643985574e-01 -5.643985574e-01 1.260021589e+01 1.260021589e+01 2.00 2.338704121e+00 2.338704121e+00 9.992110739e+00 9.992110739e+00 -7.839567480e-01 -7.839567480e-01 1.155468001e+01 1.155468001e+01 2.02 1.868044851e+00 1.868044851e+00 9.030225967e+00 9.030225967e+00 -9.906788947e-01 -9.906788947e-01 1.055790521e+01 1.055790521e+01 2.04 1.423352676e+00 1.423352676e+00 8.115994889e+00 8.115994889e+00 -1.185079487e+00 -1.185079487e+00 9.607986925e+00 9.607986925e+00 2.06 1.003445987e+00 1.003445987e+00 7.247454690e+00 7.247454690e+00 -1.367653729e+00 -1.367653729e+00 8.703088523e+00 8.703088523e+00 2.08 6.071945226e-01 6.071945226e-01 6.422716553e+00 6.422716553e+00 -1.538878290e+00 -1.538878290e+00 7.841439063e+00 7.841439063e+00 2.10 2.335171236e-01 2.335171236e-01 5.639963009e+00 5.639963009e+00 -1.699212025e+00 -1.699212025e+00 7.021331056e+00 7.021331056e+00 2.12 -1.186204167e-01 -1.186204167e-01 4.897445382e+00 4.897445382e+00 -1.849096672e+00 -1.849096672e+00 6.241118324e+00 6.241118324e+00 2.14 -4.502074020e-01 -4.502074020e-01 4.193481318e+00 4.193481318e+00 -1.988957517e+00 -1.988957517e+00 5.499213918e+00 5.499213918e+00 2.16 -7.621901926e-01 -7.621901926e-01 3.526452409e+00 3.526452409e+00 -2.119204033e+00 -2.119204033e+00 4.794088119e+00 4.794088119e+00 2.18 -1.055474077e+00 -1.055474077e+00 2.894801886e+00 2.894801886e+00 -2.240230498e+00 -2.240230498e+00 4.124266485e+00 4.124266485e+00 2.20 -1.330925060e+00 -1.330925060e+00 2.297032403e+00 2.297032403e+00 -2.352416589e+00 -2.352416589e+00 3.488327978e+00 3.488327978e+00 2.22 -1.589371567e+00 -1.589371567e+00 1.731703895e+00 1.731703895e+00 -2.456127949e+00 -2.456127949e+00 2.884903143e+00 2.884903143e+00 2.24 -1.831606080e+00 -1.831606080e+00 1.197431507e+00 1.197431507e+00 -2.551716742e+00 -2.551716742e+00 2.312672351e+00 2.312672351e+00 2.26 -2.058386693e+00 -2.058386693e+00 6.928835969e-01 6.928835969e-01 -2.639522181e+00 -2.639522181e+00 1.770364094e+00 1.770364094e+00 2.28 -2.270438602e+00 -2.270438602e+00 2.167798143e-01 2.167798143e-01 -2.719871036e+00 -2.719871036e+00 1.256753342e+00 1.256753342e+00 2.30 -2.468455529e+00 -2.468455529e+00 -2.321107675e-01 -2.321107675e-01 -2.793078133e+00 -2.793078133e+00 7.706599494e-01 7.706599494e-01 2.32 -2.653101080e+00 -2.653101080e+00 -6.549714388e-01 -6.549714388e-01 -2.859446824e+00 -2.859446824e+00 3.109471172e-01 3.109471172e-01 2.34 -2.825010049e+00 -2.825010049e+00 -1.052939592e+00 -1.052939592e+00 -2.919269450e+00 -2.919269450e+00 -1.234800993e-01 -1.234800993e-01 2.36 -2.984789654e+00 -2.984789654e+00 -1.427108388e+00 -1.427108388e+00 -2.972827787e+00 -2.972827787e+00 -5.336762289e-01 -5.336762289e-01 2.38 -3.133020729e+00 -3.133020729e+00 -1.778528374e+00 -1.778528374e+00 -3.020393469e+00 -3.020393469e+00 -9.206567777e-01 -9.206567777e-01 2.40 -3.270258858e+00 -3.270258858e+00 -2.108209036e+00 -2.108209036e+00 -3.062228410e+00 -3.062228410e+00 -1.285399576e+00 -1.285399576e+00 2.42 -3.397035458e+00 -3.397035458e+00 -2.417120304e+00 -2.417120304e+00 -3.098585203e+00 -3.098585203e+00 -1.628846083e+00 -1.628846083e+00 2.44 -3.513858820e+00 -3.513858820e+00 -2.706194000e+00 -2.706194000e+00 -3.129707509e+00 -3.129707509e+00 -1.951902642e+00 -1.951902642e+00 2.46 -3.621215097e+00 -3.621215097e+00 -2.976325236e+00 -2.976325236e+00 -3.155830433e+00 -3.155830433e+00 -2.255441706e+00 -2.255441706e+00 2.48 -3.719569254e+00 -3.719569254e+00 -3.228373766e+00 -3.228373766e+00 -3.177180891e+00 -3.177180891e+00 -2.540303007e+00 -2.540303007e+00 2.50 -3.809365977e+00 -3.809365977e+00 -3.463165284e+00 -3.463165284e+00 -3.193977963e+00 -3.193977963e+00 -2.807294703e+00 -2.807294703e+00 2.52 -3.891030536e+00 -3.891030536e+00 -3.681492683e+00 -3.681492683e+00 -3.206433235e+00 -3.206433235e+00 -3.057194472e+00 -3.057194472e+00 2.54 -3.964969617e+00 -3.964969617e+00 -3.884117264e+00 -3.884117264e+00 -3.214751128e+00 -3.214751128e+00 -3.290750583e+00 -3.290750583e+00 2.56 -4.031572116e+00 -4.031572116e+00 -4.071769907e+00 -4.071769907e+00 -3.219129224e+00 -3.219129224e+00 -3.508682921e+00 -3.508682921e+00 2.58 -4.091209897e+00 -4.091209897e+00 -4.245152199e+00 -4.245152199e+00 -3.219758572e+00 -3.219758572e+00 -3.711683981e+00 -3.711683981e+00 2.60 -4.144238517e+00 -4.144238517e+00 -4.404937518e+00 -4.404937518e+00 -3.216823990e+00 -3.216823990e+00 -3.900419837e+00 -3.900419837e+00 2.62 -4.190997922e+00 -4.190997922e+00 -4.551772087e+00 -4.551772087e+00 -3.210504355e+00 -3.210504355e+00 -4.075531064e+00 -4.075531064e+00 2.64 -4.231813111e+00 -4.231813111e+00 -4.686275979e+00 -4.686275979e+00 -3.200972881e+00 -3.200972881e+00 -4.237633640e+00 -4.237633640e+00 2.66 -4.266994772e+00 -4.266994772e+00 -4.809044103e+00 -4.809044103e+00 -3.188397387e+00 -3.188397387e+00 -4.387319815e+00 -4.387319815e+00 2.68 -4.296839893e+00 -4.296839893e+00 -4.920647135e+00 -4.920647135e+00 -3.172940555e+00 -3.172940555e+00 -4.525158952e+00 -4.525158952e+00 2.70 -4.321632339e+00 -4.321632339e+00 -5.021632431e+00 -5.021632431e+00 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