# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = HfTa # 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 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 1.134181649e+03 1.134181649e+03 nan nan 0.80 nan nan nan nan 1.070973634e+03 1.070973634e+03 nan nan 0.82 nan nan nan nan 1.011051902e+03 1.011051902e+03 nan nan 0.84 nan nan nan nan 9.542547826e+02 9.542547826e+02 nan nan 0.86 nan nan nan nan 9.004281954e+02 9.004281954e+02 nan nan 0.88 nan nan nan nan 8.494253056e+02 8.494253056e+02 nan nan 0.90 1.351095184e+03 1.351095184e+03 nan nan 8.011061973e+02 8.011061973e+02 nan nan 0.92 1.273719682e+03 1.273719682e+03 nan nan 7.553375611e+02 7.553375611e+02 nan nan 0.94 1.200476646e+03 1.200476646e+03 nan nan 7.119923942e+02 7.119923942e+02 nan nan 0.96 1.131157207e+03 1.131157207e+03 nan nan 6.709497142e+02 6.709497142e+02 nan nan 0.98 1.065562580e+03 1.065562580e+03 1.392169946e+03 1.392169946e+03 6.320942859e+02 6.320942859e+02 nan nan 1.00 1.003503589e+03 1.003503589e+03 1.313812147e+03 1.313812147e+03 5.953163590e+02 5.953163590e+02 1.327242036e+03 1.327242036e+03 1.02 9.448002239e+02 9.448002239e+02 1.239569384e+03 1.239569384e+03 5.605114181e+02 5.605114181e+02 1.252596783e+03 1.252596783e+03 1.04 8.892812136e+02 8.892812136e+02 1.169237174e+03 1.169237174e+03 5.275799442e+02 5.275799442e+02 1.181881873e+03 1.181881873e+03 1.06 8.367836164e+02 8.367836164e+02 1.102620718e+03 1.102620718e+03 4.964271847e+02 4.964271847e+02 1.114900952e+03 1.114900952e+03 1.08 7.871524326e+02 7.871524326e+02 1.039534468e+03 1.039534468e+03 4.669629361e+02 4.669629361e+02 1.051467036e+03 1.051467036e+03 1.10 7.402402320e+02 7.402402320e+02 9.798017029e+02 9.798017029e+02 4.391013347e+02 4.391013347e+02 9.914020805e+02 9.914020805e+02 1.12 6.959067990e+02 6.959067990e+02 9.232541236e+02 9.232541236e+02 4.127606564e+02 4.127606564e+02 9.345365691e+02 9.345365691e+02 1.14 6.540187944e+02 6.540187944e+02 8.697314714e+02 8.697314714e+02 3.878631268e+02 3.878631268e+02 8.807091242e+02 8.807091242e+02 1.16 6.144494316e+02 6.144494316e+02 8.190811582e+02 8.190811582e+02 3.643347381e+02 3.643347381e+02 8.297661292e+02 8.297661292e+02 1.18 5.770781677e+02 5.770781677e+02 7.711579150e+02 7.711579150e+02 3.421050753e+02 3.421050753e+02 7.815613715e+02 7.815613715e+02 1.20 5.417904096e+02 5.417904096e+02 7.258234563e+02 7.258234563e+02 3.211071496e+02 3.211071496e+02 7.359557004e+02 7.359557004e+02 1.22 5.084772321e+02 5.084772321e+02 6.829461578e+02 6.829461578e+02 3.012772392e+02 3.012772392e+02 6.928166992e+02 6.928166992e+02 1.24 4.770351098e+02 4.770351098e+02 6.424007499e+02 6.424007499e+02 2.825547375e+02 2.825547375e+02 6.520183739e+02 6.520183739e+02 1.26 4.473656610e+02 4.473656610e+02 6.040680246e+02 6.040680246e+02 2.648820079e+02 2.648820079e+02 6.134408542e+02 6.134408542e+02 1.28 4.193754029e+02 4.193754029e+02 5.678345541e+02 5.678345541e+02 2.482042451e+02 2.482042451e+02 5.769701082e+02 5.769701082e+02 1.30 3.929755192e+02 3.929755192e+02 5.335924240e+02 5.335924240e+02 2.324693424e+02 2.324693424e+02 5.424976708e+02 5.424976708e+02 1.32 3.680816367e+02 3.680816367e+02 5.012389764e+02 5.012389764e+02 2.176277659e+02 2.176277659e+02 5.099203832e+02 5.099203832e+02 1.34 3.446136135e+02 3.446136135e+02 4.706765658e+02 4.706765658e+02 2.036324327e+02 2.036324327e+02 4.791401446e+02 4.791401446e+02 1.36 3.224953364e+02 3.224953364e+02 4.418123257e+02 4.418123257e+02 1.904385966e+02 1.904385966e+02 4.500636753e+02 4.500636753e+02 1.38 3.016545276e+02 3.016545276e+02 4.145579449e+02 4.145579449e+02 1.780037370e+02 1.780037370e+02 4.226022901e+02 4.226022901e+02 1.40 2.820225603e+02 2.820225603e+02 3.888294550e+02 3.888294550e+02 1.662874542e+02 1.662874542e+02 3.966716817e+02 3.966716817e+02 1.42 2.635342836e+02 2.635342836e+02 3.645470263e+02 3.645470263e+02 1.552513689e+02 1.552513689e+02 3.721917153e+02 3.721917153e+02 1.44 2.461278539e+02 2.461278539e+02 3.416347739e+02 3.416347739e+02 1.448590265e+02 1.448590265e+02 3.490862303e+02 3.490862303e+02 1.46 2.297445758e+02 2.297445758e+02 3.200205714e+02 3.200205714e+02 1.350758050e+02 1.350758050e+02 3.272828529e+02 3.272828529e+02 1.48 2.143287491e+02 2.143287491e+02 2.996358747e+02 2.996358747e+02 1.258688287e+02 1.258688287e+02 3.067128165e+02 3.067128165e+02 1.50 1.998275241e+02 1.998275241e+02 2.804155516e+02 2.804155516e+02 1.172068835e+02 1.172068835e+02 2.873107900e+02 2.873107900e+02 1.52 1.861907623e+02 1.861907623e+02 2.622977212e+02 2.622977212e+02 1.090603386e+02 1.090603386e+02 2.690147145e+02 2.690147145e+02 1.54 1.733709047e+02 1.733709047e+02 2.452235991e+02 2.452235991e+02 1.014010698e+02 1.014010698e+02 2.517656471e+02 2.517656471e+02 1.56 1.613228459e+02 1.613228459e+02 2.291373502e+02 2.291373502e+02 9.420238719e+01 9.420238719e+01 2.355076118e+02 2.355076118e+02 1.58 1.500038137e+02 1.500038137e+02 2.139859487e+02 2.139859487e+02 8.743896643e+01 8.743896643e+01 2.201874575e+02 2.201874575e+02 1.60 1.393732551e+02 1.393732551e+02 1.997190433e+02 1.997190433e+02 8.108678234e+01 8.108678234e+01 2.057547227e+02 2.057547227e+02 1.62 1.293927268e+02 1.293927268e+02 1.862888296e+02 1.862888296e+02 7.512304622e+01 7.512304622e+01 1.921615054e+02 1.921615054e+02 1.64 1.200257916e+02 1.200257916e+02 1.736499280e+02 1.736499280e+02 6.952614591e+01 6.952614591e+01 1.793623405e+02 1.793623405e+02 1.66 1.112379194e+02 1.112379194e+02 1.617592670e+02 1.617592670e+02 6.427558845e+01 6.427558845e+01 1.673140813e+02 1.673140813e+02 1.68 1.029963924e+02 1.029963924e+02 1.505759721e+02 1.505759721e+02 5.935194560e+01 5.935194560e+01 1.559757881e+02 1.559757881e+02 1.70 9.527021575e+01 9.527021575e+01 1.400612599e+02 1.400612599e+02 5.473680180e+01 5.473680180e+01 1.453086203e+02 1.453086203e+02 1.72 8.803003161e+01 8.803003161e+01 1.301783364e+02 1.301783364e+02 5.041270450e+01 5.041270450e+01 1.352757349e+02 1.352757349e+02 1.74 8.124803762e+01 8.124803762e+01 1.208923011e+02 1.208923011e+02 4.636311698e+01 4.636311698e+01 1.258421888e+02 1.258421888e+02 1.76 7.489790923e+01 7.489790923e+01 1.121700549e+02 1.121700549e+02 4.257237318e+01 4.257237318e+01 1.169748462e+02 1.169748462e+02 1.78 6.895472562e+01 6.895472562e+01 1.039802118e+02 1.039802118e+02 3.902563471e+01 3.902563471e+01 1.086422898e+02 1.086422898e+02 1.80 6.339489940e+01 6.339489940e+01 9.629301568e+01 9.629301568e+01 3.570884999e+01 3.570884999e+01 1.008147368e+02 1.008147368e+02 1.82 5.819610934e+01 5.819610934e+01 8.908026048e+01 8.908026048e+01 3.260871512e+01 3.260871512e+01 9.346395828e+01 9.346395828e+01 1.84 5.333723656e+01 5.333723656e+01 8.231521386e+01 8.231521386e+01 2.971263672e+01 2.971263672e+01 8.656320269e+01 8.656320269e+01 1.86 4.879830375e+01 4.879830375e+01 7.597254496e+01 7.597254496e+01 2.700869652e+01 2.700869652e+01 8.008712272e+01 8.008712272e+01 1.88 4.456041716e+01 4.456041716e+01 7.002825502e+01 7.002825502e+01 2.448561756e+01 2.448561756e+01 7.401170569e+01 7.401170569e+01 1.90 4.060571159e+01 4.060571159e+01 6.445961163e+01 6.445961163e+01 2.213273204e+01 2.213273204e+01 6.831420734e+01 6.831420734e+01 1.92 3.691729795e+01 3.691729795e+01 5.924508594e+01 5.924508594e+01 1.993995073e+01 1.993995073e+01 6.297308863e+01 6.297308863e+01 1.94 3.347921325e+01 3.347921325e+01 5.436429272e+01 5.436429272e+01 1.789773371e+01 1.789773371e+01 5.796795547e+01 5.796795547e+01 1.96 3.027637321e+01 3.027637321e+01 4.979793346e+01 4.979793346e+01 1.599706266e+01 1.599706266e+01 5.327950152e+01 5.327950152e+01 1.98 2.729452687e+01 2.729452687e+01 4.552774198e+01 4.552774198e+01 1.422941430e+01 1.422941430e+01 4.888945328e+01 4.888945328e+01 2.00 2.452021369e+01 2.452021369e+01 4.153643267e+01 4.153643267e+01 1.258673523e+01 1.258673523e+01 4.478051829e+01 4.478051829e+01 2.02 2.194072291e+01 2.194072291e+01 3.780765130e+01 3.780765130e+01 1.106141811e+01 1.106141811e+01 4.093633582e+01 4.093633582e+01 2.04 1.954405447e+01 1.954405447e+01 3.432592796e+01 3.432592796e+01 9.646278789e+00 9.646278789e+00 3.734142962e+01 3.734142962e+01 2.06 1.731888214e+01 1.731888214e+01 3.107663240e+01 3.107663240e+01 8.334534569e+00 8.334534569e+00 3.398116305e+01 3.398116305e+01 2.08 1.525451834e+01 1.525451834e+01 2.804593152e+01 2.804593152e+01 7.119783608e+00 7.119783608e+00 3.084169646e+01 3.084169646e+01 2.10 1.334088066e+01 1.334088066e+01 2.522074876e+01 2.522074876e+01 5.995985191e+00 5.995985191e+00 2.790994638e+01 2.790994638e+01 2.12 1.156846013e+01 1.156846013e+01 2.258872554e+01 2.258872554e+01 4.957441067e+00 4.957441067e+00 2.517354692e+01 2.517354692e+01 2.14 9.928290985e+00 9.928290985e+00 2.013818460e+01 2.013818460e+01 3.998777653e+00 3.998777653e+00 2.262081291e+01 2.262081291e+01 2.16 8.411921920e+00 8.411921920e+00 1.785809492e+01 1.785809492e+01 3.114929088e+00 3.114929088e+00 2.024070485e+01 2.024070485e+01 2.18 7.011388868e+00 7.011388868e+00 1.573803859e+01 1.573803859e+01 2.301121151e+00 2.301121151e+00 1.802279562e+01 1.802279562e+01 2.20 5.719189026e+00 5.719189026e+00 1.376817908e+01 1.376817908e+01 1.552855972e+00 1.552855972e+00 1.595723894e+01 1.595723894e+01 2.22 4.528256223e+00 4.528256223e+00 1.193923115e+01 1.193923115e+01 8.658974477e-01 8.658974477e-01 1.403473897e+01 1.403473897e+01 2.24 3.431937568e+00 3.431937568e+00 1.024243221e+01 1.024243221e+01 2.362574386e-01 2.362574386e-01 1.224652168e+01 1.224652168e+01 2.26 2.423971175e+00 2.423971175e+00 8.669515060e+00 8.669515060e+00 -3.398174212e-01 -3.398174212e-01 1.058430749e+01 1.058430749e+01 2.28 1.498465085e+00 1.498465085e+00 7.212681983e+00 7.212681983e+00 -8.658582200e-01 -8.658582200e-01 9.040285388e+00 9.040285388e+00 2.30 6.498772414e-01 6.498772414e-01 5.864580127e+00 5.864580127e+00 -1.345185648e+00 -1.345185648e+00 7.607088277e+00 7.607088277e+00 2.32 -1.270035656e-01 -1.270035656e-01 4.618278029e+00 4.618278029e+00 -1.780921331e+00 -1.780921331e+00 6.277769513e+00 6.277769513e+00 2.34 -8.370757304e-01 -8.370757304e-01 3.467243385e+00 3.467243385e+00 -2.175998567e+00 -2.175998567e+00 5.045780674e+00 5.045780674e+00 2.36 -1.484941971e+00 -1.484941971e+00 2.405321873e+00 2.405321873e+00 -2.533172547e+00 -2.533172547e+00 3.904950395e+00 3.904950395e+00 2.38 -2.074925618e+00 -2.074925618e+00 1.426717001e+00 1.426717001e+00 -2.855030107e+00 -2.855030107e+00 2.849464229e+00 2.849464229e+00 2.40 -2.611086009e+00 -2.611086009e+00 5.259710353e-01 5.259710353e-01 -3.143998956e+00 -3.143998956e+00 1.873845597e+00 1.873845597e+00 2.42 -3.097233148e+00 -3.097233148e+00 -3.020531949e-01 -3.020531949e-01 -3.402356504e+00 -3.402356504e+00 9.729376133e-01 9.729376133e-01 2.44 -3.536941597e+00 -3.536941597e+00 -1.062189560e+00 -1.062189560e+00 -3.632238257e+00 -3.632238257e+00 1.418858502e-01 1.418858502e-01 2.46 -3.933563615e+00 -3.933563615e+00 -1.758984987e+00 -1.758984987e+00 -3.835645793e+00 -3.835645793e+00 -6.238779907e-01 -6.238779907e-01 2.48 -4.290241669e+00 -4.290241669e+00 -2.396715063e+00 -2.396715063e+00 -4.014454413e+00 -4.014454413e+00 -1.328651649e+00 -1.328651649e+00 2.50 -4.609920263e+00 -4.609920263e+00 -2.979398799e+00 -2.979398799e+00 -4.170420409e+00 -4.170420409e+00 -1.976477038e+00 -1.976477038e+00 2.52 -4.895357142e+00 -4.895357142e+00 -3.510812651e+00 -3.510812651e+00 -4.305188019e+00 -4.305188019e+00 -2.571154231e+00 -2.571154231e+00 2.54 -5.149133949e+00 -5.149133949e+00 -3.994503870e+00 -3.994503870e+00 -4.420296099e+00 -4.420296099e+00 -3.116254771e+00 -3.116254771e+00 2.56 -5.373666277e+00 -5.373666277e+00 -4.433803118e+00 -4.433803118e+00 -4.517184491e+00 -4.517184491e+00 -3.615134251e+00 -3.615134251e+00 2.58 -5.571213221e+00 -5.571213221e+00 -4.831836468e+00 -4.831836468e+00 -4.597200152e+00 -4.597200152e+00 -4.070944281e+00 -4.070944281e+00 2.60 -5.743886423e+00 -5.743886423e+00 -5.191536803e+00 -5.191536803e+00 -4.661603050e+00 -4.661603050e+00 -4.486643838e+00 -4.486643838e+00 2.62 -5.893658617e+00 -5.893658617e+00 -5.515654589e+00 -5.515654589e+00 -4.711571829e+00 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