# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ta # implementation = 2022--Fereidonnejad-R--Al-Ta--LAMMPS--ipr1 # composition = AlTa # 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 2022-10-04 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 9.140757535e+02 9.140757535e+02 nan nan 0.80 nan nan nan nan 8.615921309e+02 8.615921309e+02 nan nan 0.82 nan nan nan nan 8.120651510e+02 8.120651510e+02 nan nan 0.84 nan nan nan nan 7.653255698e+02 7.653255698e+02 nan nan 0.86 nan nan nan nan 7.212143146e+02 7.212143146e+02 nan nan 0.88 nan nan nan nan 6.795818242e+02 6.795818242e+02 nan nan 0.90 1.012803577e+03 1.012803577e+03 nan nan 6.402874367e+02 6.402874367e+02 nan nan 0.92 9.559154254e+02 9.559154254e+02 nan nan 6.031988202e+02 6.031988202e+02 nan nan 0.94 9.020847564e+02 9.020847564e+02 nan nan 5.681914427e+02 5.681914427e+02 nan nan 0.96 8.511514402e+02 8.511514402e+02 nan nan 5.351480793e+02 5.351480793e+02 nan nan 0.98 8.029636141e+02 8.029636141e+02 1.171704233e+03 1.171704233e+03 5.039583531e+02 5.039583531e+02 nan nan 1.00 7.573772570e+02 7.573772570e+02 1.107451467e+03 1.107451467e+03 4.745183072e+02 4.745183072e+02 1.127044964e+03 1.127044964e+03 1.02 7.142557868e+02 7.142557868e+02 1.046571127e+03 1.046571127e+03 4.467300065e+02 4.467300065e+02 1.065293745e+03 1.065293745e+03 1.04 6.734696787e+02 6.734696787e+02 9.888912488e+02 9.888912488e+02 4.205011661e+02 4.205011661e+02 1.006789411e+03 1.006789411e+03 1.06 6.348961016e+02 6.348961016e+02 9.342484455e+02 9.342484455e+02 3.957448041e+02 3.957448041e+02 9.513657314e+02 9.513657314e+02 1.08 5.984185755e+02 5.984185755e+02 8.824874849e+02 8.824874849e+02 3.723789187e+02 3.723789187e+02 8.988648118e+02 8.988648118e+02 1.10 5.639266448e+02 5.639266448e+02 8.334608914e+02 8.334608914e+02 3.503261857e+02 3.503261857e+02 8.491366810e+02 8.491366810e+02 1.12 5.313155695e+02 5.313155695e+02 7.870285656e+02 7.870285656e+02 3.295136764e+02 3.295136764e+02 8.020389016e+02 8.020389016e+02 1.14 5.004860316e+02 5.004860316e+02 7.430574223e+02 7.430574223e+02 3.098725941e+02 3.098725941e+02 7.574361993e+02 7.574361993e+02 1.16 4.713438571e+02 4.713438571e+02 7.014210462e+02 7.014210462e+02 2.913380270e+02 2.913380270e+02 7.152001090e+02 7.152001090e+02 1.18 4.437997518e+02 4.437997518e+02 6.619993636e+02 6.619993636e+02 2.738487178e+02 2.738487178e+02 6.752086388e+02 6.752086388e+02 1.20 4.177690515e+02 4.177690515e+02 6.246783314e+02 6.246783314e+02 2.573468483e+02 2.573468483e+02 6.373459499e+02 6.373459499e+02 1.22 3.931714836e+02 3.931714836e+02 5.893496388e+02 5.893496388e+02 2.417778365e+02 2.417778365e+02 6.015020519e+02 6.015020519e+02 1.24 3.699309427e+02 3.699309427e+02 5.559104259e+02 5.559104259e+02 2.270901477e+02 2.270901477e+02 5.675725134e+02 5.675725134e+02 1.26 3.479752761e+02 3.479752761e+02 5.242630147e+02 5.242630147e+02 2.132351175e+02 2.132351175e+02 5.354581866e+02 5.354581866e+02 1.28 3.272360813e+02 3.272360813e+02 4.943146525e+02 4.943146525e+02 2.001667845e+02 2.001667845e+02 5.050649439e+02 5.050649439e+02 1.30 3.076485136e+02 3.076485136e+02 4.659772695e+02 4.659772695e+02 1.878417356e+02 1.878417356e+02 4.763034299e+02 4.763034299e+02 1.32 2.891511031e+02 2.891511031e+02 4.391672466e+02 4.391672466e+02 1.762189588e+02 1.762189588e+02 4.490888234e+02 4.490888234e+02 1.34 2.716855818e+02 2.716855818e+02 4.138051952e+02 4.138051952e+02 1.652597061e+02 1.652597061e+02 4.233406112e+02 4.233406112e+02 1.36 2.551967193e+02 2.551967193e+02 3.898157477e+02 3.898157477e+02 1.549273647e+02 1.549273647e+02 3.989823745e+02 3.989823745e+02 1.38 2.396321663e+02 2.396321663e+02 3.671273577e+02 3.671273577e+02 1.451873359e+02 1.451873359e+02 3.759415840e+02 3.759415840e+02 1.40 2.249423069e+02 2.249423069e+02 3.456721108e+02 3.456721108e+02 1.360069208e+02 1.360069208e+02 3.541494057e+02 3.541494057e+02 1.42 2.110801181e+02 2.110801181e+02 3.253855440e+02 3.253855440e+02 1.273552141e+02 1.273552141e+02 3.335405168e+02 3.335405168e+02 1.44 1.980010363e+02 1.980010363e+02 3.062064734e+02 3.062064734e+02 1.192030025e+02 1.192030025e+02 3.140529294e+02 3.140529294e+02 1.46 1.856628312e+02 1.856628312e+02 2.880768320e+02 2.880768320e+02 1.115226712e+02 1.115226712e+02 2.956278241e+02 2.956278241e+02 1.48 1.740254854e+02 1.740254854e+02 2.709415137e+02 2.709415137e+02 1.042881136e+02 1.042881136e+02 2.782093909e+02 2.782093909e+02 1.50 1.630510806e+02 1.630510806e+02 2.547482254e+02 2.547482254e+02 9.747464848e+01 9.747464848e+01 2.617446783e+02 2.617446783e+02 1.52 1.527036893e+02 1.527036893e+02 2.394473474e+02 2.394473474e+02 9.105894044e+01 9.105894044e+01 2.461834501e+02 2.461834501e+02 1.54 1.429492728e+02 1.429492728e+02 2.249917990e+02 2.249917990e+02 8.501892574e+01 8.501892574e+01 2.314780485e+02 2.314780485e+02 1.56 1.337555830e+02 1.337555830e+02 2.113369116e+02 2.113369116e+02 7.933374212e+01 7.933374212e+01 2.175832647e+02 2.175832647e+02 1.58 1.250920709e+02 1.250920709e+02 1.984403083e+02 1.984403083e+02 7.398366291e+01 7.398366291e+01 2.044562156e+02 2.044562156e+02 1.60 1.169297983e+02 1.169297983e+02 1.862617887e+02 1.862617887e+02 6.895003458e+01 6.895003458e+01 1.920562266e+02 1.920562266e+02 1.62 1.092413547e+02 1.092413547e+02 1.747632195e+02 1.747632195e+02 6.421521810e+01 6.421521810e+01 1.803447200e+02 1.803447200e+02 1.64 1.020007786e+02 1.020007786e+02 1.639084311e+02 1.639084311e+02 5.976253358e+01 5.976253358e+01 1.692851095e+02 1.692851095e+02 1.66 9.518348230e+01 9.518348230e+01 1.536631187e+02 1.536631187e+02 5.557620792e+01 5.557620792e+01 1.588426991e+02 1.588426991e+02 1.68 8.876618111e+01 8.876618111e+01 1.439947481e+02 1.439947481e+02 5.164132553e+01 5.164132553e+01 1.489845880e+02 1.489845880e+02 1.70 8.272682561e+01 8.272682561e+01 1.348724669e+02 1.348724669e+02 4.794378177e+01 4.794378177e+01 1.396795795e+02 1.396795795e+02 1.72 7.704453766e+01 7.704453766e+01 1.262670196e+02 1.262670196e+02 4.447023895e+01 4.447023895e+01 1.308980942e+02 1.308980942e+02 1.74 7.169954982e+01 7.169954982e+01 1.181506667e+02 1.181506667e+02 4.120808484e+01 4.120808484e+01 1.226120888e+02 1.226120888e+02 1.76 6.667314755e+01 6.667314755e+01 1.104971082e+02 1.104971082e+02 3.814539345e+01 3.814539345e+01 1.147949773e+02 1.147949773e+02 1.78 6.194761454e+01 6.194761454e+01 1.032814110e+02 1.032814110e+02 3.527088790e+01 3.527088790e+01 1.074215575e+02 1.074215575e+02 1.80 5.750618089e+01 5.750618089e+01 9.647993907e+01 9.647993907e+01 3.257390555e+01 3.257390555e+01 1.004679404e+02 1.004679404e+02 1.82 5.333297374e+01 5.333297374e+01 9.007028830e+01 9.007028830e+01 3.004436475e+01 3.004436475e+01 9.391148292e+01 9.391148292e+01 1.84 4.941297061e+01 4.941297061e+01 8.403122350e+01 8.403122350e+01 2.767273365e+01 2.767273365e+01 8.773072516e+01 8.773072516e+01 1.86 4.573195511e+01 4.573195511e+01 7.834261920e+01 7.834261920e+01 2.545000060e+01 2.545000060e+01 8.190532944e+01 8.190532944e+01 1.88 4.227647476e+01 4.227647476e+01 7.298540304e+01 7.298540304e+01 2.336764618e+01 2.336764618e+01 7.641602310e+01 7.641602310e+01 1.90 3.903380119e+01 3.903380119e+01 6.794150223e+01 6.794150223e+01 2.141761673e+01 2.141761673e+01 7.124454413e+01 7.124454413e+01 1.92 3.599189221e+01 3.599189221e+01 6.319379251e+01 6.319379251e+01 1.959229939e+01 1.959229939e+01 6.637358939e+01 6.637358939e+01 1.94 3.313935592e+01 3.313935592e+01 5.872604966e+01 5.872604966e+01 1.788449836e+01 1.788449836e+01 6.178676540e+01 6.178676540e+01 1.96 3.046541663e+01 3.046541663e+01 5.452290358e+01 5.452290358e+01 1.628741257e+01 1.628741257e+01 5.746854179e+01 5.746854179e+01 1.98 2.795988256e+01 2.795988256e+01 5.056979452e+01 5.056979452e+01 1.479461449e+01 1.479461449e+01 5.340420693e+01 5.340420693e+01 2.00 2.561311509e+01 2.561311509e+01 4.685293149e+01 4.685293149e+01 1.340003004e+01 1.340003004e+01 4.957982578e+01 4.957982578e+01 2.02 2.341599978e+01 2.341599978e+01 4.335925294e+01 4.335925294e+01 1.209791967e+01 1.209791967e+01 4.598220005e+01 4.598220005e+01 2.04 2.135991873e+01 2.135991873e+01 4.007638918e+01 4.007638918e+01 1.088286039e+01 1.088286039e+01 4.259883013e+01 4.259883013e+01 2.06 1.943672439e+01 1.943672439e+01 3.699262680e+01 3.699262680e+01 9.749728740e+00 9.749728740e+00 3.941787908e+01 3.941787908e+01 2.08 1.763871477e+01 1.763871477e+01 3.409687496e+01 3.409687496e+01 8.693684782e+00 8.693684782e+00 3.642813848e+01 3.642813848e+01 2.10 1.595860989e+01 1.595860989e+01 3.137863315e+01 3.137863315e+01 7.710156790e+00 7.710156790e+00 3.361899585e+01 3.361899585e+01 2.12 1.438952946e+01 1.438952946e+01 2.882796081e+01 2.882796081e+01 6.794826882e+00 6.794826882e+00 3.098040385e+01 3.098040385e+01 2.14 1.292497172e+01 1.292497172e+01 2.643544835e+01 2.643544835e+01 5.943618927e+00 5.943618927e+00 2.850285102e+01 2.850285102e+01 2.16 1.155879330e+01 1.155879330e+01 2.419218964e+01 2.419218964e+01 5.152698534e+00 5.152698534e+00 2.617733393e+01 2.617733393e+01 2.18 1.028519028e+01 1.028519028e+01 2.208975596e+01 2.208975596e+01 4.418396439e+00 4.418396439e+00 2.399533085e+01 2.399533085e+01 2.20 9.098680051e+00 9.098680051e+00 2.012017116e+01 2.012017116e+01 3.737293090e+00 3.737293090e+00 2.194877668e+01 2.194877668e+01 2.22 7.994084237e+00 7.994084237e+00 1.827588820e+01 1.827588820e+01 3.106152728e+00 3.106152728e+00 2.003003916e+01 2.003003916e+01 2.24 6.966512477e+00 6.966512477e+00 1.654976678e+01 1.654976678e+01 2.521917911e+00 2.521917911e+00 1.823189636e+01 1.823189636e+01 2.26 6.011347013e+00 6.011347013e+00 1.493505214e+01 1.493505214e+01 1.981703429e+00 1.981703429e+00 1.654751522e+01 1.654751522e+01 2.28 5.124228112e+00 5.124228112e+00 1.342535496e+01 1.342535496e+01 1.482786987e+00 1.482786987e+00 1.497043125e+01 1.497043125e+01 2.30 4.301040259e+00 4.301040259e+00 1.201463226e+01 1.201463226e+01 1.022600399e+00 1.022600399e+00 1.349452926e+01 1.349452926e+01 2.32 3.537899016e+00 3.537899016e+00 1.069716925e+01 1.069716925e+01 5.987212155e-01 5.987212155e-01 1.211402504e+01 1.211402504e+01 2.34 2.831138629e+00 2.831138629e+00 9.467562161e+00 9.467562161e+00 2.088648224e-01 2.088648224e-01 1.082344804e+01 1.082344804e+01 2.36 2.177300243e+00 2.177300243e+00 8.320701903e+00 8.320701903e+00 -1.491230477e-01 -1.491230477e-01 9.617624859e+00 9.617624859e+00 2.38 1.573120733e+00 1.573120733e+00 7.251758571e+00 7.251758571e+00 -4.772734225e-01 -4.772734225e-01 8.491663619e+00 8.491663619e+00 2.40 1.015522148e+00 1.015522148e+00 6.256166769e+00 6.256166769e+00 -7.775007916e-01 -7.775007916e-01 7.440939179e+00 7.440939179e+00 2.42 5.016016777e-01 5.016016777e-01 5.329611651e+00 5.329611651e+00 -1.051609477e+00 -1.051609477e+00 6.461079044e+00 6.461079044e+00 2.44 2.862215243e-02 2.862215243e-02 4.468015686e+00 4.468015686e+00 -1.301299660e+00 -1.301299660e+00 5.547950022e+00 5.547950022e+00 2.46 -4.059969357e-01 -4.059969357e-01 3.667526131e+00 3.667526131e+00 -1.528173070e+00 -1.528173070e+00 4.697645597e+00 4.697645597e+00 2.48 -8.046879757e-01 -8.046879757e-01 2.924503102e+00 2.924503102e+00 -1.733738400e+00 -1.733738400e+00 3.906473904e+00 3.906473904e+00 2.50 -1.169743306e+00 -1.169743306e+00 2.235508294e+00 2.235508294e+00 -1.919416412e+00 -1.919416412e+00 3.170946358e+00 3.170946358e+00 2.52 -1.503322857e+00 -1.503322857e+00 1.597294276e+00 1.597294276e+00 -2.086544774e+00 -2.086544774e+00 2.487766871e+00 2.487766871e+00 2.54 -1.807461411e+00 -1.807461411e+00 1.006794317e+00 1.006794317e+00 -2.236382652e+00 -2.236382652e+00 1.853821597e+00 1.853821597e+00 2.56 -2.084075454e+00 -2.084075454e+00 4.611127687e-01 4.611127687e-01 -2.370115054e+00 -2.370115054e+00 1.266169245e+00 1.266169245e+00 2.58 -2.334969678e+00 -2.334969678e+00 -4.248407126e-02 -4.248407126e-02 -2.490541622e+00 -2.490541622e+00 7.220318740e-01 7.220318740e-01 2.60 -2.561843144e+00 -2.561843144e+00 -5.065766327e-01 -5.065766327e-01 -2.611585177e+00 -2.611585177e+00 2.187861595e-01 2.187861595e-01 2.62 -2.766295099e+00 -2.766295099e+00 -9.336002677e-01 -9.336002677e-01 -2.711755606e+00 -2.711755606e+00 -2.460448625e-01 -2.460448625e-01 2.64 -2.949830502e+00 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