# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Ni # implementation = 2022--Mahata-A--Al-Ni--LAMMPS--ipr1 # composition = AlNi # 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 2024-11-27 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 5.654257851e+02 5.654257851e+02 nan nan 0.72 nan nan nan nan 5.164360074e+02 5.164360074e+02 nan nan 0.74 nan nan nan nan 4.723957054e+02 4.723957054e+02 nan nan 0.76 nan nan nan nan 4.327237577e+02 4.327237577e+02 nan nan 0.78 nan nan nan nan 3.969174980e+02 3.969174980e+02 nan nan 0.80 nan nan nan nan 3.645407310e+02 3.645407310e+02 nan nan 0.82 5.009424182e+02 5.009424182e+02 nan nan 3.352137838e+02 3.352137838e+02 nan nan 0.84 4.610864038e+02 4.610864038e+02 nan nan 3.086052108e+02 3.086052108e+02 nan nan 0.86 4.248718313e+02 4.248718313e+02 nan nan 2.844248518e+02 2.844248518e+02 nan nan 0.88 3.919166538e+02 3.919166538e+02 5.620164533e+02 5.620164533e+02 2.624180048e+02 2.624180048e+02 nan nan 0.90 3.618846473e+02 3.618846473e+02 5.189033000e+02 5.189033000e+02 2.423605163e+02 2.423605163e+02 7.198609075e+02 7.198609075e+02 0.92 3.344791819e+02 3.344791819e+02 4.792900242e+02 4.792900242e+02 2.240546288e+02 2.240546288e+02 6.656896708e+02 6.656896708e+02 0.94 3.094379392e+02 3.094379392e+02 4.429278248e+02 4.429278248e+02 2.073254591e+02 2.073254591e+02 6.161774157e+02 6.161774157e+02 0.96 2.865284185e+02 2.865284185e+02 4.095728381e+02 4.095728381e+02 1.920180023e+02 1.920180023e+02 5.708681578e+02 5.708681578e+02 0.98 2.655441011e+02 2.655441011e+02 3.789873242e+02 3.789873242e+02 1.779945746e+02 1.779945746e+02 5.293579671e+02 5.293579671e+02 1.00 2.463011655e+02 2.463011655e+02 3.509437516e+02 3.509437516e+02 1.651326238e+02 1.651326238e+02 4.908281915e+02 4.908281915e+02 1.02 2.286356688e+02 2.286356688e+02 3.252273050e+02 3.252273050e+02 1.533228499e+02 1.533228499e+02 4.545216184e+02 4.545216184e+02 1.04 2.124011198e+02 2.124011198e+02 3.016372543e+02 3.016372543e+02 1.424675872e+02 1.424675872e+02 4.205328360e+02 4.205328360e+02 1.06 1.974663839e+02 1.974663839e+02 2.799875100e+02 2.799875100e+02 1.324794078e+02 1.324794078e+02 3.888839625e+02 3.888839625e+02 1.08 1.837138694e+02 1.837138694e+02 2.601066127e+02 2.601066127e+02 1.232799125e+02 1.232799125e+02 3.595370145e+02 3.595370145e+02 1.10 1.710379542e+02 1.710379542e+02 2.418373377e+02 2.418373377e+02 1.147986814e+02 1.147986814e+02 3.324128516e+02 3.324128516e+02 1.12 1.593436171e+02 1.593436171e+02 2.250360506e+02 2.250360506e+02 1.069723619e+02 1.069723619e+02 3.074054393e+02 3.074054393e+02 1.14 1.485452439e+02 1.485452439e+02 2.095719084e+02 2.095719084e+02 9.974387298e+01 9.974387298e+01 2.843924836e+02 2.843924836e+02 1.16 1.385655840e+02 1.385655840e+02 1.953259815e+02 1.953259815e+02 9.306170897e+01 9.306170897e+01 2.632432707e+02 2.632432707e+02 1.18 1.293348367e+02 1.293348367e+02 1.821903430e+02 1.821903430e+02 8.687933092e+01 8.687933092e+01 2.438243509e+02 2.438243509e+02 1.20 1.207898488e+02 1.207898488e+02 1.700671635e+02 1.700671635e+02 8.115463146e+01 8.115463146e+01 2.260035784e+02 2.260035784e+02 1.22 1.128734084e+02 1.128734084e+02 1.588678321e+02 1.588678321e+02 7.584946409e+01 7.584946409e+01 2.096528977e+02 2.096528977e+02 1.24 1.055336227e+02 1.055336227e+02 1.485121219e+02 1.485121219e+02 7.092922827e+01 7.092922827e+01 1.946501859e+02 1.946501859e+02 1.26 9.872337771e+01 9.872337771e+01 1.389274190e+02 1.389274190e+02 6.636250939e+01 6.636250939e+01 1.808804017e+02 1.808804017e+02 1.28 9.242013414e+01 9.242013414e+01 1.300750395e+02 1.300750395e+02 6.213427590e+01 6.213427590e+01 1.682632437e+02 1.682632437e+02 1.30 8.667829421e+01 8.667829421e+01 1.220199591e+02 1.220199591e+02 5.828079060e+01 5.828079060e+01 1.568237828e+02 1.568237828e+02 1.32 8.143991684e+01 8.143991684e+01 1.146783339e+02 1.146783339e+02 5.476342071e+01 5.476342071e+01 1.464405595e+02 1.464405595e+02 1.34 7.663523085e+01 7.663523085e+01 1.079514176e+02 1.079514176e+02 5.153564674e+01 5.153564674e+01 1.369798334e+02 1.369798334e+02 1.36 7.220177234e+01 7.220177234e+01 1.017509811e+02 1.017509811e+02 4.855582067e+01 4.855582067e+01 1.283211585e+02 1.283211585e+02 1.38 6.808497925e+01 6.808497925e+01 9.600001375e+01 9.600001375e+01 4.578756241e+01 4.578756241e+01 1.203581129e+02 1.203581129e+02 1.40 6.423820239e+01 6.423820239e+01 9.063265397e+01 9.063265397e+01 4.319976707e+01 4.319976707e+01 1.129981699e+02 1.129981699e+02 1.42 6.062233128e+01 6.062233128e+01 8.559361333e+01 8.559361333e+01 4.076635561e+01 4.076635561e+01 1.061620033e+02 1.061620033e+02 1.44 5.720518101e+01 5.720518101e+01 8.083729026e+01 8.083729026e+01 3.846586599e+01 3.846586599e+01 9.978244466e+01 9.978244466e+01 1.46 5.396074736e+01 5.396074736e+01 7.632671556e+01 7.632671556e+01 3.628095667e+01 3.628095667e+01 9.380325162e+01 9.380325162e+01 1.48 5.086840681e+01 5.086840681e+01 7.203243168e+01 7.203243168e+01 3.419787324e+01 3.419787324e+01 8.817779972e+01 8.817779972e+01 1.50 4.791211491e+01 4.791211491e+01 6.793137645e+01 6.793137645e+01 3.220591399e+01 3.220591399e+01 8.286777815e+01 8.286777815e+01 1.52 4.507963978e+01 4.507963978e+01 6.400581970e+01 6.400581970e+01 3.029691897e+01 3.029691897e+01 7.784194254e+01 7.784194254e+01 1.54 4.236185366e+01 4.236185366e+01 6.024238287e+01 6.024238287e+01 2.846479763e+01 2.846479763e+01 7.307495953e+01 7.307495953e+01 1.56 3.975209555e+01 3.975209555e+01 5.663115813e+01 5.663115813e+01 2.670510396e+01 2.670510396e+01 6.854636154e+01 6.854636154e+01 1.58 3.724561110e+01 3.724561110e+01 5.316493488e+01 5.316493488e+01 2.501466306e+01 2.501466306e+01 6.423962125e+01 6.423962125e+01 1.60 3.483907083e+01 3.483907083e+01 4.983853447e+01 4.983853447e+01 2.339124995e+01 2.339124995e+01 6.014134702e+01 6.014134702e+01 1.62 3.253016412e+01 3.253016412e+01 4.664824910e+01 4.664824910e+01 2.183331892e+01 2.183331892e+01 5.624059540e+01 5.624059540e+01 1.64 3.031726393e+01 3.031726393e+01 4.359137806e+01 4.359137806e+01 2.033978001e+01 2.033978001e+01 5.252829324e+01 5.252829324e+01 1.66 2.819915628e+01 2.819915628e+01 4.066585257e+01 4.066585257e+01 1.890981864e+01 1.890981864e+01 4.899676038e+01 4.899676038e+01 1.68 2.617482726e+01 2.617482726e+01 3.786993961e+01 3.786993961e+01 1.754275366e+01 1.754275366e+01 4.563932226e+01 4.563932226e+01 1.70 2.424330052e+01 2.424330052e+01 3.520201469e+01 3.520201469e+01 1.623792897e+01 1.623792897e+01 4.245000173e+01 4.245000173e+01 1.72 2.240351803e+01 2.240351803e+01 3.266039394e+01 3.266039394e+01 1.499463404e+01 1.499463404e+01 3.942327945e+01 3.942327945e+01 1.74 2.065425724e+01 2.065425724e+01 3.024321607e+01 3.024321607e+01 1.381204869e+01 1.381204869e+01 3.655391260e+01 3.655391260e+01 1.76 1.899407854e+01 1.899407854e+01 2.794836269e+01 2.794836269e+01 1.268920809e+01 1.268920809e+01 3.383680263e+01 3.383680263e+01 1.78 1.742129717e+01 1.742129717e+01 2.577340479e+01 2.577340479e+01 1.162498398e+01 1.162498398e+01 3.126690329e+01 3.126690329e+01 1.80 1.593397452e+01 1.593397452e+01 2.371558509e+01 2.371558509e+01 1.061807891e+01 1.061807891e+01 2.883916148e+01 2.883916148e+01 1.82 1.452992440e+01 1.452992440e+01 2.177182569e+01 2.177182569e+01 9.667030412e+00 9.667030412e+00 2.654848388e+01 2.654848388e+01 1.84 1.320673039e+01 1.320673039e+01 1.993875072e+01 1.993875072e+01 8.770222564e+00 8.770222564e+00 2.438972381e+01 2.438972381e+01 1.86 1.196177112e+01 1.196177112e+01 1.821271948e+01 1.821271948e+01 7.925902849e+00 7.925902849e+00 2.235768317e+01 2.235768317e+01 1.88 1.079225066e+01 1.079225066e+01 1.658986657e+01 1.658986657e+01 7.132202413e+00 7.132202413e+00 2.044712525e+01 2.044712525e+01 1.90 9.695231858e+00 9.695231858e+00 1.506614583e+01 1.506614583e+01 6.387158292e+00 6.387158292e+00 1.865279501e+01 1.865279501e+01 1.92 8.667670849e+00 8.667670849e+00 1.363737597e+01 1.363737597e+01 5.688736419e+00 5.688736419e+00 1.696944396e+01 1.696944396e+01 1.94 7.706451313e+00 7.706451313e+00 1.229928585e+01 1.229928585e+01 5.034854462e+00 5.034854462e+00 1.539185695e+01 1.539185695e+01 1.96 6.808417439e+00 6.808417439e+00 1.104755803e+01 1.104755803e+01 4.423403804e+00 4.423403804e+00 1.391486702e+01 1.391486702e+01 1.98 5.970404804e+00 5.970404804e+00 9.877869619e+00 9.877869619e+00 3.852270125e+00 3.852270125e+00 1.253335701e+01 1.253335701e+01 2.00 5.189268631e+00 5.189268631e+00 8.785929590e+00 8.785929590e+00 3.319352246e+00 3.319352246e+00 1.124228631e+01 1.124228631e+01 2.02 4.461909093e+00 4.461909093e+00 7.767512224e+00 7.767512224e+00 2.822578995e+00 2.822578995e+00 1.003672149e+01 1.003672149e+01 2.04 3.785293470e+00 3.785293470e+00 6.818486339e+00 6.818486339e+00 2.359923982e+00 2.359923982e+00 8.911863161e+00 8.911863161e+00 2.06 3.156475121e+00 3.156475121e+00 5.934840309e+00 5.934840309e+00 1.929418244e+00 1.929418244e+00 7.863068644e+00 7.863068644e+00 2.08 2.572609300e+00 2.572609300e+00 5.112702883e+00 5.112702883e+00 1.529160792e+00 1.529160792e+00 6.885870622e+00 6.885870622e+00 2.10 2.030965963e+00 2.030965963e+00 4.348360009e+00 4.348360009e+00 1.157327150e+00 1.157327150e+00 5.975991937e+00 5.975991937e+00 2.12 1.528939728e+00 1.528939728e+00 3.638267876e+00 3.638267876e+00 8.121759942e-01 8.121759942e-01 5.129356734e+00 5.129356734e+00 2.14 1.064057205e+00 1.064057205e+00 2.979062460e+00 2.979062460e+00 4.920540378e-01 4.920540378e-01 4.342098220e+00 4.342098220e+00 2.16 6.339819301e-01 6.339819301e-01 2.367565889e+00 2.367565889e+00 1.953993239e-01 1.953993239e-01 3.610563350e+00 3.610563350e+00 2.18 2.365171538e-01 2.365171538e-01 1.800789966e+00 1.800789966e+00 -7.925691580e-02 -7.925691580e-02 2.931314783e+00 2.931314783e+00 2.20 -1.303932642e-01 -1.303932642e-01 1.275937164e+00 1.275937164e+00 -3.332896656e-01 -3.332896656e-01 2.301130401e+00 2.301130401e+00 2.22 -4.686656306e-01 -4.686656306e-01 7.903994165e-01 7.903994165e-01 -5.679806420e-01 -5.679806420e-01 1.717000712e+00 1.717000712e+00 2.24 -7.800786199e-01 -7.800786199e-01 3.417550135e-01 3.417550135e-01 -7.845197609e-01 -7.845197609e-01 1.176124446e+00 1.176124446e+00 2.26 -1.066276702e+00 -1.066276702e+00 -7.223613126e-02 -7.223613126e-02 -9.840074234e-01 -9.840074234e-01 6.759025966e-01 6.759025966e-01 2.28 -1.328779987e+00 -1.328779987e+00 -4.536457537e-01 -4.536457537e-01 -1.167461077e+00 -1.167461077e+00 2.139239992e-01 2.139239992e-01 2.30 -1.569014943e+00 -1.569014943e+00 -8.044183462e-01 -8.044183462e-01 -1.335835697e+00 -1.335835697e+00 -2.120768578e-01 -2.120768578e-01 2.32 -1.788331765e+00 -1.788331765e+00 -1.126394442e+00 -1.126394442e+00 -1.490035363e+00 -1.490035363e+00 -6.042441350e-01 -6.042441350e-01 2.34 -1.988008575e+00 -1.988008575e+00 -1.421316349e+00 -1.421316349e+00 -1.630916060e+00 -1.630916060e+00 -9.646073341e-01 -9.646073341e-01 2.36 -2.169255022e+00 -2.169255022e+00 -1.690833067e+00 -1.690833067e+00 -1.759288078e+00 -1.759288078e+00 -1.295087116e+00 -1.295087116e+00 2.38 -2.333215705e+00 -2.333215705e+00 -1.936504967e+00 -1.936504967e+00 -1.875918297e+00 -1.875918297e+00 -1.597500829e+00 -1.597500829e+00 2.40 -2.480973433e+00 -2.480973433e+00 -2.159808240e+00 -2.159808240e+00 -1.981532354e+00 -1.981532354e+00 -1.873567760e+00 -1.873567760e+00 2.42 -2.613552325e+00 -2.613552325e+00 -2.362139137e+00 -2.362139137e+00 -2.076816716e+00 -2.076816716e+00 -2.124914123e+00 -2.124914123e+00 2.44 -2.731920766e+00 -2.731920766e+00 -2.544818005e+00 -2.544818005e+00 -2.162420648e+00 -2.162420648e+00 -2.353077811e+00 -2.353077811e+00 2.46 -2.836994222e+00 -2.836994222e+00 -2.709093123e+00 -2.709093123e+00 -2.238958090e+00 -2.238958090e+00 -2.559512900e+00 -2.559512900e+00 2.48 -2.929637910e+00 -2.929637910e+00 -2.856144358e+00 -2.856144358e+00 -2.307009436e+00 -2.307009436e+00 -2.745593936e+00 -2.745593936e+00 2.50 -3.010669350e+00 -3.010669350e+00 -2.987086636e+00 -2.987086636e+00 -2.367123237e+00 -2.367123237e+00 -2.912620005e+00 -2.912620005e+00 2.52 -3.080860788e+00 -3.080860788e+00 -3.102973258e+00 -3.102973258e+00 -2.419817818e+00 -2.419817818e+00 -3.061818610e+00 -3.061818610e+00 2.54 -3.140941501e+00 -3.140941501e+00 -3.204799040e+00 -3.204799040e+00 -2.465582812e+00 -2.465582812e+00 -3.194349341e+00 -3.194349341e+00 2.56 -3.191599995e+00 -3.191599995e+00 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