# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Co # implementation = 2017--Kim-J-S--Pt-Co--LAMMPS--ipr1 # composition = CoPt # 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 -3.599332669e+01 -3.599332669e+01 nan nan 0.74 nan nan nan nan -2.623297348e+01 -2.623297348e+01 nan nan 0.76 nan nan nan nan -1.761296992e+01 -1.761296992e+01 nan nan 0.78 nan nan nan nan -1.003039063e+01 -1.003039063e+01 nan nan 0.80 nan nan nan nan -3.390446694e+00 -3.390446694e+00 nan nan 0.82 nan nan nan nan 2.394106412e+00 2.394106412e+00 nan nan 0.84 1.929311700e+01 1.929311700e+01 nan nan 7.403520294e+00 7.403520294e+00 nan nan 0.86 2.521405346e+01 2.521405346e+01 nan nan 1.171156707e+01 1.171156707e+01 nan nan 0.88 3.023173782e+01 3.023173782e+01 nan nan 1.538601734e+01 1.538601734e+01 nan nan 0.90 3.443568081e+01 3.443568081e+01 nan nan 1.848908495e+01 1.848908495e+01 nan nan 0.92 3.790795743e+01 3.790795743e+01 2.284448836e+02 2.284448836e+02 2.107784091e+01 2.107784091e+01 nan nan 0.94 4.072376560e+01 4.072376560e+01 2.195816859e+02 2.195816859e+02 2.320459830e+01 2.320459830e+01 5.542197318e+02 5.542197318e+02 0.96 4.295194546e+01 4.295194546e+01 2.108323860e+02 2.108323860e+02 2.491727032e+01 2.491727032e+01 5.229675611e+02 5.229675611e+02 0.98 4.465546210e+01 4.465546210e+01 2.022175096e+02 2.022175096e+02 2.625970308e+01 2.625970308e+01 4.933059019e+02 4.933059019e+02 1.00 4.589185410e+01 4.589185410e+01 1.937547833e+02 1.937547833e+02 2.727198494e+01 2.727198494e+01 4.651613469e+02 4.651613469e+02 1.02 4.671365023e+01 4.671365023e+01 1.854593840e+02 1.854593840e+02 2.799073399e+01 2.799073399e+01 4.384634634e+02 4.384634634e+02 1.04 4.716875642e+01 4.716875642e+01 1.773441688e+02 1.773441688e+02 2.844936499e+01 2.844936499e+01 4.131446998e+02 4.131446998e+02 1.06 4.730081497e+01 4.730081497e+01 1.694198884e+02 1.694198884e+02 2.867833736e+01 2.867833736e+01 3.891402920e+02 3.891402920e+02 1.08 4.714953805e+01 4.714953805e+01 1.616953835e+02 1.616953835e+02 2.870538531e+01 2.870538531e+01 3.663881718e+02 3.663881718e+02 1.10 4.675101706e+01 4.675101706e+01 1.541777662e+02 1.541777662e+02 2.855573154e+01 2.855573154e+01 3.448288765e+02 3.448288765e+02 1.12 4.613800951e+01 4.613800951e+01 1.468725878e+02 1.468725878e+02 2.825228535e+01 2.825228535e+01 3.244054593e+02 3.244054593e+02 1.14 4.534020514e+01 4.534020514e+01 1.397839930e+02 1.397839930e+02 2.781582647e+01 2.781582647e+01 3.050634024e+02 3.050634024e+02 1.16 4.438447251e+01 4.438447251e+01 1.329148617e+02 1.329148617e+02 2.726517549e+01 2.726517549e+01 2.867505306e+02 2.867505306e+02 1.18 4.329508745e+01 4.329508745e+01 1.262669406e+02 1.262669406e+02 2.661735178e+01 2.661735178e+01 2.694169281e+02 2.694169281e+02 1.20 4.209394471e+01 4.209394471e+01 1.198409624e+02 1.198409624e+02 2.588771979e+01 2.588771979e+01 2.530148555e+02 2.530148555e+02 1.22 4.080075388e+01 4.080075388e+01 1.136367573e+02 1.136367573e+02 2.509012462e+01 2.509012462e+01 2.374986699e+02 2.374986699e+02 1.24 3.943322070e+01 3.943322070e+01 1.076533535e+02 1.076533535e+02 2.423701740e+01 2.423701740e+01 2.228247467e+02 2.228247467e+02 1.26 3.800721483e+01 3.800721483e+01 1.018890710e+02 1.018890710e+02 2.333957141e+01 2.333957141e+01 2.089514030e+02 2.089514030e+02 1.28 3.653692494e+01 3.653692494e+01 9.634160601e+01 9.634160601e+01 2.240778943e+01 2.240778943e+01 1.958388235e+02 1.958388235e+02 1.30 3.503500210e+01 3.503500210e+01 9.100810918e+01 9.100810918e+01 2.145060306e+01 2.145060306e+01 1.834489879e+02 1.834489879e+02 1.32 3.351269220e+01 3.351269220e+01 8.588525669e+01 8.588525669e+01 2.047596440e+01 2.047596440e+01 1.717456012e+02 1.717456012e+02 1.34 3.197995828e+01 3.197995828e+01 8.096931514e+01 8.096931514e+01 1.949093086e+01 1.949093086e+01 1.606940249e+02 1.606940249e+02 1.36 3.044559341e+01 3.044559341e+01 7.625620073e+01 7.625620073e+01 1.850174338e+01 1.850174338e+01 1.502612112e+02 1.502612112e+02 1.38 2.891732484e+01 2.891732484e+01 7.174153307e+01 7.174153307e+01 1.751389863e+01 1.751389863e+01 1.404156386e+02 1.404156386e+02 1.40 2.740191003e+01 2.740191003e+01 6.742068406e+01 6.742068406e+01 1.653221564e+01 1.653221564e+01 1.311272501e+02 1.311272501e+02 1.42 2.590522508e+01 2.590522508e+01 6.328882228e+01 6.328882228e+01 1.556089715e+01 1.556089715e+01 1.223673928e+02 1.223673928e+02 1.44 2.443234628e+01 2.443234628e+01 5.934095308e+01 5.934095308e+01 1.460358623e+01 1.460358623e+01 1.141087597e+02 1.141087597e+02 1.46 2.298762504e+01 2.298762504e+01 5.557195485e+01 5.557195485e+01 1.366341830e+01 1.366341830e+01 1.063253334e+02 1.063253334e+02 1.48 2.157475695e+01 2.157475695e+01 5.197661171e+01 5.197661171e+01 1.274306910e+01 1.274306910e+01 9.899233224e+01 9.899233224e+01 1.50 2.019684515e+01 2.019684515e+01 4.854964290e+01 4.854964290e+01 1.184479874e+01 1.184479874e+01 9.208615720e+01 9.208615720e+01 1.52 1.885645857e+01 1.885645857e+01 4.528572909e+01 4.528572909e+01 1.097049220e+01 1.097049220e+01 8.558434174e+01 8.558434174e+01 1.54 1.755568546e+01 1.755568546e+01 4.217953603e+01 4.217953603e+01 1.012169656e+01 1.012169656e+01 7.946550278e+01 7.946550278e+01 1.56 1.629618234e+01 1.629618234e+01 3.922573544e+01 3.922573544e+01 9.299655074e+00 9.299655074e+00 7.370929373e+01 7.370929373e+01 1.58 1.507921905e+01 1.507921905e+01 3.641902375e+01 3.641902375e+01 8.505338490e+00 8.505338490e+00 6.829635912e+01 6.829635912e+01 1.60 1.390571982e+01 1.390571982e+01 3.375413854e+01 3.375413854e+01 7.739473736e+00 7.739473736e+00 6.320829102e+01 6.320829102e+01 1.62 1.277630097e+01 1.277630097e+01 3.122587309e+01 3.122587309e+01 7.002570149e+00 7.002570149e+00 5.842758700e+01 5.842758700e+01 1.64 1.169130533e+01 1.169130533e+01 2.882908903e+01 2.882908903e+01 6.294943482e+00 6.294943482e+00 5.393760973e+01 5.393760973e+01 1.66 1.065083364e+01 1.065083364e+01 2.655872745e+01 2.655872745e+01 5.616737836e+00 5.616737836e+00 4.972254814e+01 4.972254814e+01 1.68 9.654773261e+00 9.654773261e+00 2.440981842e+01 2.440981842e+01 4.967945676e+00 4.967945676e+00 4.576738012e+01 4.576738012e+01 1.70 8.702824249e+00 8.702824249e+00 2.237748913e+01 2.237748913e+01 4.348426080e+00 4.348426080e+00 4.205783662e+01 4.205783662e+01 1.72 7.794523157e+00 7.794523157e+00 2.045697086e+01 2.045697086e+01 3.757921364e+00 3.757921364e+00 3.858036722e+01 3.858036722e+01 1.74 6.929264626e+00 6.929264626e+00 1.864360472e+01 1.864360472e+01 3.196072190e+00 3.196072190e+00 3.532210710e+01 3.532210710e+01 1.76 6.106321002e+00 6.106321002e+00 1.693284638e+01 1.693284638e+01 2.662431309e+00 2.662431309e+00 3.227084528e+01 3.227084528e+01 1.78 5.324860109e+00 5.324860109e+00 1.532026993e+01 1.532026993e+01 2.156476008e+00 2.156476008e+00 2.941499425e+01 2.941499425e+01 1.80 4.583961330e+00 4.583961330e+00 1.380157081e+01 1.380157081e+01 1.677619396e+00 1.677619396e+00 2.674356076e+01 2.674356076e+01 1.82 3.882630139e+00 3.882630139e+00 1.237256802e+01 1.237256802e+01 1.225220606e+00 1.225220606e+00 2.424611791e+01 2.424611791e+01 1.84 3.219811200e+00 3.219811200e+00 1.102920565e+01 1.102920565e+01 7.985939995e-01 7.985939995e-01 2.191277834e+01 2.191277834e+01 1.86 2.594400164e+00 2.594400164e+00 9.767553777e+00 9.767553777e+00 3.970174666e-01 3.970174666e-01 1.973416859e+01 1.973416859e+01 1.88 2.005254247e+00 2.005254247e+00 8.583808799e+00 8.583808799e+00 1.973988135e-02 1.973988135e-02 1.770140456e+01 1.770140456e+01 1.90 1.451201724e+00 1.451201724e+00 7.474293334e+00 7.474293334e+00 -3.340122067e-01 -3.340122067e-01 1.580606799e+01 1.580606799e+01 1.92 9.310503984e-01 9.310503984e-01 6.435455620e+00 6.435455620e+00 -6.650286115e-01 -6.650286115e-01 1.404018399e+01 1.404018399e+01 1.94 4.435951535e-01 4.435951535e-01 5.463868565e+00 5.463868565e+00 -9.741106309e-01 -9.741106309e-01 1.239619953e+01 1.239619953e+01 1.96 -1.237534292e-02 -1.237534292e-02 4.556228453e+00 4.556228453e+00 -1.262064464e+00 -1.262064464e+00 1.086696285e+01 1.086696285e+01 1.98 -4.380727062e-01 -4.380727062e-01 3.709353335e+00 3.709353335e+00 -1.529699167e+00 -1.529699167e+00 9.445703860e+00 9.445703860e+00 2.00 -8.347036072e-01 -8.347036072e-01 2.920181183e+00 2.920181183e+00 -1.777822424e+00 -1.777822424e+00 8.126015306e+00 8.126015306e+00 2.02 -1.203465187e+00 -1.203465187e+00 2.185767809e+00 2.185767809e+00 -2.007236653e+00 -2.007236653e+00 6.901834855e+00 6.901834855e+00 2.04 -1.545541054e+00 -1.545541054e+00 1.503284587e+00 1.503284587e+00 -2.218736452e+00 -2.218736452e+00 5.767427948e+00 5.767427948e+00 2.06 -1.862097819e+00 -1.862097819e+00 8.700160228e-01 8.700160228e-01 -2.413106106e+00 -2.413106106e+00 4.717371440e+00 4.717371440e+00 2.08 -2.154282105e+00 -2.154282105e+00 2.833571811e-01 2.833571811e-01 -2.591117441e+00 -2.591117441e+00 3.746537987e+00 3.746537987e+00 2.10 -2.423218001e+00 -2.423218001e+00 -2.591890006e-01 -2.591890006e-01 -2.753527971e+00 -2.753527971e+00 2.850081141e+00 2.850081141e+00 2.12 -2.670004906e+00 -2.670004906e+00 -7.600144852e-01 -7.600144852e-01 -2.901079338e+00 -2.901079338e+00 2.023421141e+00 2.023421141e+00 2.14 -2.895715739e+00 -2.895715739e+00 -1.221408981e+00 -1.221408981e+00 -3.034495993e+00 -3.034495993e+00 1.262231354e+00 1.262231354e+00 2.16 -3.101395467e+00 -3.101395467e+00 -1.645562843e+00 -1.645562843e+00 -3.154484110e+00 -3.154484110e+00 5.624253437e-01 5.624253437e-01 2.18 -3.288059921e+00 -3.288059921e+00 -2.034570006e+00 -2.034570006e+00 -3.261730702e+00 -3.261730702e+00 -7.985544525e-02 -7.985544525e-02 2.20 -3.456694881e+00 -3.456694881e+00 -2.390430946e+00 -2.390430946e+00 -3.356902923e+00 -3.356902923e+00 -6.682534297e-01 -6.682534297e-01 2.22 -3.608255390e+00 -3.608255390e+00 -2.715055646e+00 -2.715055646e+00 -3.440647532e+00 -3.440647532e+00 -1.206206073e+00 -1.206206073e+00 2.24 -3.743665278e+00 -3.743665278e+00 -3.010266564e+00 -3.010266564e+00 -3.513590511e+00 -3.513590511e+00 -1.696956539e+00 -1.696956539e+00 2.26 -3.863816874e+00 -3.863816874e+00 -3.277801588e+00 -3.277801588e+00 -3.576336812e+00 -3.576336812e+00 -2.143563843e+00 -2.143563843e+00 2.28 -3.969570884e+00 -3.969570884e+00 -3.519316971e+00 -3.519316971e+00 -3.629470217e+00 -3.629470217e+00 -2.548912506e+00 -2.548912506e+00 2.30 -4.061756413e+00 -4.061756413e+00 -3.736390233e+00 -3.736390233e+00 -3.673553312e+00 -3.673553312e+00 -2.915721749e+00 -2.915721749e+00 2.32 -4.141171119e+00 -4.141171119e+00 -3.930523035e+00 -3.930523035e+00 -3.709127545e+00 -3.709127545e+00 -3.246554239e+00 -3.246554239e+00 2.34 -4.208581484e+00 -4.208581484e+00 -4.103144000e+00 -4.103144000e+00 -3.736713369e+00 -3.736713369e+00 -3.543824417e+00 -3.543824417e+00 2.36 -4.264723175e+00 -4.264723175e+00 -4.255611501e+00 -4.255611501e+00 -3.756810460e+00 -3.756810460e+00 -3.809806404e+00 -3.809806404e+00 2.38 -4.310301501e+00 -4.310301501e+00 -4.389216382e+00 -4.389216382e+00 -3.769897985e+00 -3.769897985e+00 -4.046641537e+00 -4.046641537e+00 2.40 -4.345991940e+00 -4.345991940e+00 -4.505184636e+00 -4.505184636e+00 -3.776434937e+00 -3.776434937e+00 -4.256345520e+00 -4.256345520e+00 2.42 -4.372440727e+00 -4.372440727e+00 -4.604680015e+00 -4.604680015e+00 -3.776860510e+00 -3.776860510e+00 -4.440815222e+00 -4.440815222e+00 2.44 -4.390265501e+00 -4.390265501e+00 -4.688806586e+00 -4.688806586e+00 -3.771594512e+00 -3.771594512e+00 -4.601835146e+00 -4.601835146e+00 2.46 -4.400055996e+00 -4.400055996e+00 -4.758611220e+00 -4.758611220e+00 -3.761037813e+00 -3.761037813e+00 -4.741083561e+00 -4.741083561e+00 2.48 -4.402374763e+00 -4.402374763e+00 -4.815086010e+00 -4.815086010e+00 -3.745572823e+00 -3.745572823e+00 -4.860138342e+00 -4.860138342e+00 2.50 -4.397757932e+00 -4.397757932e+00 -4.859170638e+00 -4.859170638e+00 -3.725563985e+00 -3.725563985e+00 -4.960482501e+00 -4.960482501e+00 2.52 -4.386715987e+00 -4.386715987e+00 -4.891754656e+00 -4.891754656e+00 -3.701358294e+00 -3.701358294e+00 -5.043509448e+00 -5.043509448e+00 2.54 -4.369734566e+00 -4.369734566e+00 -4.913679713e+00 -4.913679713e+00 -3.673285827e+00 -3.673285827e+00 -5.110527981e+00 -5.110527981e+00 2.56 -4.347275270e+00 -4.347275270e+00 -4.925741707e+00 -4.925741707e+00 -3.641660279e+00 -3.641660279e+00 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