# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = FeTi # 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 3.748159006e+02 3.748159006e+02 nan nan 0.78 nan nan nan nan 3.515646742e+02 3.515646742e+02 nan nan 0.80 nan nan nan nan 3.296699318e+02 3.296699318e+02 nan nan 0.82 nan nan nan nan 3.090552509e+02 3.090552509e+02 nan nan 0.84 nan nan nan nan 2.896484230e+02 2.896484230e+02 nan nan 0.86 nan nan nan nan 2.713812239e+02 2.713812239e+02 nan nan 0.88 3.901238024e+02 3.901238024e+02 nan nan 2.541891967e+02 2.541891967e+02 nan nan 0.90 3.656315351e+02 3.656315351e+02 nan nan 2.380114461e+02 2.380114461e+02 nan nan 0.92 3.425786179e+02 3.425786179e+02 nan nan 2.227904441e+02 2.227904441e+02 nan nan 0.94 3.208838108e+02 3.208838108e+02 nan nan 2.084718466e+02 2.084718466e+02 nan nan 0.96 3.004703275e+02 3.004703275e+02 4.834289836e+02 4.834289836e+02 1.950043193e+02 1.950043193e+02 nan nan 0.98 2.812655969e+02 2.812655969e+02 4.529020253e+02 4.529020253e+02 1.823393741e+02 1.823393741e+02 4.765583622e+02 4.765583622e+02 1.00 2.632010365e+02 2.632010365e+02 4.241833526e+02 4.241833526e+02 1.704312134e+02 1.704312134e+02 4.468252075e+02 4.468252075e+02 1.02 2.462118392e+02 2.462118392e+02 3.971697589e+02 3.971697589e+02 1.592365835e+02 1.592365835e+02 4.188325986e+02 4.188325986e+02 1.04 2.302367694e+02 2.302367694e+02 3.717637750e+02 3.717637750e+02 1.487146354e+02 1.487146354e+02 3.924824153e+02 3.924824153e+02 1.06 2.152179717e+02 2.152179717e+02 3.478733571e+02 3.478733571e+02 1.388267938e+02 1.388267938e+02 3.676819181e+02 3.676819181e+02 1.08 2.011007885e+02 2.011007885e+02 3.254115912e+02 3.254115912e+02 1.295366329e+02 1.295366329e+02 3.443434602e+02 3.443434602e+02 1.10 1.878335876e+02 1.878335876e+02 3.042964132e+02 3.042964132e+02 1.208097588e+02 1.208097588e+02 3.223842139e+02 3.223842139e+02 1.12 1.753675986e+02 1.753675986e+02 2.844503439e+02 2.844503439e+02 1.126136983e+02 1.126136983e+02 3.017259121e+02 3.017259121e+02 1.14 1.636567590e+02 1.636567590e+02 2.658002389e+02 2.658002389e+02 1.049177940e+02 1.049177940e+02 2.822946026e+02 2.822946026e+02 1.16 1.526575666e+02 1.526575666e+02 2.482770507e+02 2.482770507e+02 9.769310487e+01 9.769310487e+01 2.640204158e+02 2.640204158e+02 1.18 1.423289420e+02 1.423289420e+02 2.318156051e+02 2.318156051e+02 9.091231215e+01 9.091231215e+01 2.468373451e+02 2.468373451e+02 1.20 1.326320961e+02 1.326320961e+02 2.163543882e+02 2.163543882e+02 8.454963057e+01 8.454963057e+01 2.306830377e+02 2.306830377e+02 1.22 1.235304064e+02 1.235304064e+02 2.018353456e+02 2.018353456e+02 7.858072416e+01 7.858072416e+01 2.154985977e+02 2.154985977e+02 1.24 1.149892989e+02 1.149892989e+02 1.882036924e+02 1.882036924e+02 7.298262668e+01 7.298262668e+01 2.012283988e+02 2.012283988e+02 1.26 1.069761367e+02 1.069761367e+02 1.754077331e+02 1.754077331e+02 6.773366652e+01 6.773366652e+01 1.878199072e+02 1.878199072e+02 1.28 9.946011432e+01 9.946011432e+01 1.633986917e+02 1.633986917e+02 6.281339541e+01 6.281339541e+01 1.752235143e+02 1.752235143e+02 1.30 9.241215786e+01 9.241215786e+01 1.521305505e+02 1.521305505e+02 5.820252118e+01 5.820252118e+01 1.633923773e+02 1.633923773e+02 1.32 8.580483020e+01 8.580483020e+01 1.415598977e+02 1.415598977e+02 5.388284410e+01 5.388284410e+01 1.522822690e+02 1.522822690e+02 1.34 7.961224156e+01 7.961224156e+01 1.316457837e+02 1.316457837e+02 4.983719666e+01 4.983719666e+01 1.418514358e+02 1.418514358e+02 1.36 7.380996468e+01 7.380996468e+01 1.223495846e+02 1.223495846e+02 4.604938670e+01 4.604938670e+01 1.320604624e+02 1.320604624e+02 1.38 6.837495458e+01 6.837495458e+01 1.136348734e+02 1.136348734e+02 4.250414352e+01 4.250414352e+01 1.228721446e+02 1.228721446e+02 1.40 6.328547259e+01 6.328547259e+01 1.054672982e+02 1.054672982e+02 3.918706695e+01 3.918706695e+01 1.142513682e+02 1.142513682e+02 1.42 5.852101446e+01 5.852101446e+01 9.781446677e+01 9.781446677e+01 3.608457924e+01 3.608457924e+01 1.061649948e+02 1.061649948e+02 1.44 5.406224243e+01 5.406224243e+01 9.064583776e+01 9.064583776e+01 3.318387951e+01 3.318387951e+01 9.858175351e+01 9.858175351e+01 1.46 4.989092082e+01 4.989092082e+01 8.393261761e+01 8.393261761e+01 3.047290069e+01 3.047290069e+01 9.147213860e+01 9.147213860e+01 1.48 4.598985517e+01 4.598985517e+01 7.764766313e+01 7.764766313e+01 2.794026884e+01 2.794026884e+01 8.480831254e+01 8.480831254e+01 1.50 4.234283457e+01 4.234283457e+01 7.176538931e+01 7.176538931e+01 2.557526463e+01 2.557526463e+01 7.856401417e+01 7.856401417e+01 1.52 3.893457723e+01 3.893457723e+01 6.626168230e+01 6.626168230e+01 2.336778692e+01 2.336778692e+01 7.271447198e+01 7.271447198e+01 1.54 3.575067891e+01 3.575067891e+01 6.111381712e+01 6.111381712e+01 2.130831842e+01 2.130831842e+01 6.723632193e+01 6.723632193e+01 1.56 3.277756414e+01 3.277756414e+01 5.630037978e+01 5.630037978e+01 1.938789313e+01 1.938789313e+01 6.210752976e+01 6.210752976e+01 1.58 3.000244010e+01 3.000244010e+01 5.180119379e+01 5.180119379e+01 1.759806554e+01 1.759806554e+01 5.730731741e+01 5.730731741e+01 1.60 2.741325300e+01 2.741325300e+01 4.759725057e+01 4.759725057e+01 1.593088163e+01 1.593088163e+01 5.281609352e+01 5.281609352e+01 1.62 2.499864681e+01 2.499864681e+01 4.367064381e+01 4.367064381e+01 1.437885133e+01 1.437885133e+01 4.861538758e+01 4.861538758e+01 1.64 2.274792425e+01 2.274792425e+01 4.000450740e+01 4.000450740e+01 1.293492258e+01 1.293492258e+01 4.468778771e+01 4.468778771e+01 1.66 2.065100994e+01 2.065100994e+01 3.658295671e+01 3.658295671e+01 1.159245674e+01 1.159245674e+01 4.101688183e+01 4.101688183e+01 1.68 1.869841545e+01 1.869841545e+01 3.339103316e+01 3.339103316e+01 1.034520540e+01 1.034520540e+01 3.758720191e+01 3.758720191e+01 1.70 1.688120638e+01 1.688120638e+01 3.041465188e+01 3.041465188e+01 9.187288380e+00 9.187288380e+00 3.438417138e+01 3.438417138e+01 1.72 1.519097115e+01 1.519097115e+01 2.764055218e+01 2.764055218e+01 8.113173037e+00 8.113173037e+00 3.139405530e+01 3.139405530e+01 1.74 1.361979155e+01 1.361979155e+01 2.505625084e+01 2.505625084e+01 7.117654616e+00 7.117654616e+00 2.860391333e+01 2.860391333e+01 1.76 1.216021488e+01 1.216021488e+01 2.264999796e+01 2.264999796e+01 6.195837701e+00 6.195837701e+00 2.600155517e+01 2.600155517e+01 1.78 1.080522761e+01 1.080522761e+01 2.041073516e+01 2.041073516e+01 5.343118664e+00 5.343118664e+00 2.357549851e+01 2.357549851e+01 1.80 9.548230507e+00 9.548230507e+00 1.832805630e+01 1.832805630e+01 4.555169065e+00 4.555169065e+00 2.131492921e+01 2.131492921e+01 1.82 8.383015125e+00 8.383015125e+00 1.639217017e+01 1.639217017e+01 3.827919945e+00 3.827919945e+00 1.920966376e+01 1.920966376e+01 1.84 7.303741590e+00 7.303741590e+00 1.459386542e+01 1.459386542e+01 3.157546960e+00 3.157546960e+00 1.725011368e+01 1.725011368e+01 1.86 6.304917594e+00 6.304917594e+00 1.292447738e+01 1.292447738e+01 2.540456282e+00 2.540456282e+00 1.542725193e+01 1.542725193e+01 1.88 5.381378568e+00 5.381378568e+00 1.137585664e+01 1.137585664e+01 1.973271251e+00 1.973271251e+00 1.373258118e+01 1.373258118e+01 1.90 4.528268943e+00 4.528268943e+00 9.940339576e+00 9.940339576e+00 1.452819715e+00 1.452819715e+00 1.215810382e+01 1.215810382e+01 1.92 3.741024459e+00 3.741024459e+00 8.610720367e+00 8.610720367e+00 9.761220077e-01 9.761220077e-01 1.069629357e+01 1.069629357e+01 1.94 3.015355446e+00 3.015355446e+00 7.380224643e+00 7.380224643e+00 5.403795244e-01 5.403795244e-01 9.340068735e+00 9.340068735e+00 1.96 2.347231029e+00 2.347231029e+00 6.242484592e+00 6.242484592e+00 1.429638451e-01 1.429638451e-01 8.082766870e+00 8.082766870e+00 1.98 1.732864224e+00 1.732864224e+00 5.191515475e+00 5.191515475e+00 -2.185936224e-01 -2.185936224e-01 6.918120890e+00 6.918120890e+00 2.00 1.168697856e+00 1.168697856e+00 4.221693453e+00 4.221693453e+00 -5.466115268e-01 -5.466115268e-01 5.840236481e+00 5.840236481e+00 2.02 6.513912736e-01 6.513912736e-01 3.327734676e+00 3.327734676e+00 -8.432680198e-01 -8.432680198e-01 4.843570785e+00 4.843570785e+00 2.04 1.778077943e-01 1.778077943e-01 2.504675529e+00 2.504675529e+00 -1.110609806e+00 -1.110609806e+00 3.922912242e+00 3.922912242e+00 2.06 -2.549971459e-01 -2.549971459e-01 1.747854004e+00 1.747854004e+00 -1.350560816e+00 -1.350560816e+00 3.073361569e+00 3.073361569e+00 2.08 -6.497871734e-01 -6.497871734e-01 1.052892126e+00 1.052892126e+00 -1.564930541e+00 -1.564930541e+00 2.290313799e+00 2.290313799e+00 2.10 -1.009155529e+00 -1.009155529e+00 4.156793696e-01 4.156793696e-01 -1.755422031e+00 -1.755422031e+00 1.569441320e+00 1.569441320e+00 2.12 -1.335535029e+00 -1.335535029e+00 -1.676429753e-01 -1.676429753e-01 -1.923639593e+00 -1.923639593e+00 9.066778676e-01 9.066778676e-01 2.14 -1.631207466e+00 -1.631207466e+00 -7.006965671e-01 -7.006965671e-01 -2.071096196e+00 -2.071096196e+00 2.982033990e-01 2.982033990e-01 2.16 -1.898312481e+00 -1.898312481e+00 -1.186879928e+00 -1.186879928e+00 -2.199220565e+00 -2.199220565e+00 -2.595701735e-01 -2.595701735e-01 2.18 -2.138855928e+00 -2.138855928e+00 -1.629381565e+00 -1.629381565e+00 -2.309363968e+00 -2.309363968e+00 -7.700124514e-01 -7.700124514e-01 2.20 -2.354717767e+00 -2.354717767e+00 -2.031192346e+00 -2.031192346e+00 -2.402806671e+00 -2.402806671e+00 -1.236287258e+00 -1.236287258e+00 2.22 -2.547659508e+00 -2.547659508e+00 -2.395117168e+00 -2.395117168e+00 -2.480764032e+00 -2.480764032e+00 -1.661364634e+00 -1.661364634e+00 2.24 -2.719331239e+00 -2.719331239e+00 -2.723785962e+00 -2.723785962e+00 -2.544392180e+00 -2.544392180e+00 -2.048032160e+00 -2.048032160e+00 2.26 -2.871278243e+00 -2.871278243e+00 -3.019664070e+00 -3.019664070e+00 -2.594793240e+00 -2.594793240e+00 -2.398905637e+00 -2.398905637e+00 2.28 -3.004947248e+00 -3.004947248e+00 -3.285062016e+00 -3.285062016e+00 -2.633020013e+00 -2.633020013e+00 -2.716439157e+00 -2.716439157e+00 2.30 -3.121692309e+00 -3.121692309e+00 -3.522144724e+00 -3.522144724e+00 -2.660080070e+00 -2.660080070e+00 -3.002934607e+00 -3.002934607e+00 2.32 -3.222780363e+00 -3.222780363e+00 -3.732940206e+00 -3.732940206e+00 -2.676939160e+00 -2.676939160e+00 -3.260550636e+00 -3.260550636e+00 2.34 -3.309396457e+00 -3.309396457e+00 -3.919347747e+00 -3.919347747e+00 -2.684523887e+00 -2.684523887e+00 -3.491311111e+00 -3.491311111e+00 2.36 -3.382648687e+00 -3.382648687e+00 -4.083145622e+00 -4.083145622e+00 -2.683723576e+00 -2.683723576e+00 -3.697113089e+00 -3.697113089e+00 2.38 -3.443572838e+00 -3.443572838e+00 -4.225998357e+00 -4.225998357e+00 -2.675391304e+00 -2.675391304e+00 -3.879734335e+00 -3.879734335e+00 2.40 -3.493136765e+00 -3.493136765e+00 -4.349463581e+00 -4.349463581e+00 -2.660344088e+00 -2.660344088e+00 -4.040840407e+00 -4.040840407e+00 2.42 -3.532244521e+00 -3.532244521e+00 -4.454998476e+00 -4.454998476e+00 -2.639362253e+00 -2.639362253e+00 -4.181991347e+00 -4.181991347e+00 2.44 -3.561740242e+00 -3.561740242e+00 -4.543965849e+00 -4.543965849e+00 -2.613188055e+00 -2.613188055e+00 -4.304647972e+00 -4.304647972e+00 2.46 -3.582411810e+00 -3.582411810e+00 -4.617639859e+00 -4.617639859e+00 -2.582523265e+00 -2.582523265e+00 -4.410177821e+00 -4.410177821e+00 2.48 -3.594994300e+00 -3.594994300e+00 -4.677211402e+00 -4.677211402e+00 -2.547845166e+00 -2.547845166e+00 -4.499860740e+00 -4.499860740e+00 2.50 -3.600173227e+00 -3.600173227e+00 -4.723793183e+00 -4.723793183e+00 -2.508988832e+00 -2.508988832e+00 -4.574894162e+00 -4.574894162e+00 2.52 -3.598587604e+00 -3.598587604e+00 -4.758424495e+00 -4.758424495e+00 -2.468401621e+00 -2.468401621e+00 -4.636398074e+00 -4.636398074e+00 2.54 -3.590832818e+00 -3.590832818e+00 -4.782075720e+00 -4.782075720e+00 -2.425986906e+00 -2.425986906e+00 -4.685419698e+00 -4.685419698e+00 2.56 -3.577463346e+00 -3.577463346e+00 -4.795652555e+00 -4.795652555e+00 -2.381913386e+00 -2.381913386e+00 -4.722937900e+00 -4.722937900e+00 2.58 -3.558995296e+00 -3.558995296e+00 -4.800000000e+00 -4.800000000e+00 -2.336587942e+00 -2.336587942e+00 -4.749867344e+00 -4.749867344e+00 2.60 -3.535908812e+00 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