# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Ward-D-K-Foster-M-E--Al-Cu-H # implementation = 2018--Zhou-X-W--Al-Cu-H--LAMMPS--ipr1 # composition = AlH # 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 2.00 -2.292351073e+00 -2.292351073e+00 -1.695423957e+00 -1.695423957e+00 -2.498698246e+00 -2.498698246e+00 -1.557914708e+00 -1.557914708e+00 2.02 -2.337772745e+00 -2.337772745e+00 -1.800550619e+00 -1.800550619e+00 -2.497036149e+00 -2.497036149e+00 -1.662436190e+00 -1.662436190e+00 2.04 -2.373642423e+00 -2.373642423e+00 -1.892690421e+00 -1.892690421e+00 -2.490234626e+00 -2.490234626e+00 -1.753652792e+00 -1.753652792e+00 2.06 -2.400638381e+00 -2.400638381e+00 -1.972791743e+00 -1.972791743e+00 -2.478740831e+00 -2.478740831e+00 -1.832837526e+00 -1.832837526e+00 2.08 -2.419398964e+00 -2.419398964e+00 -2.041752351e+00 -2.041752351e+00 -2.462997676e+00 -2.462997676e+00 -1.900799549e+00 -1.900799549e+00 2.10 -2.430494649e+00 -2.430494649e+00 -2.100386867e+00 -2.100386867e+00 -2.443437713e+00 -2.443437713e+00 -1.958341254e+00 -1.958341254e+00 2.12 -2.434129847e+00 -2.434129847e+00 -2.149101219e+00 -2.149101219e+00 -2.420473635e+00 -2.420473635e+00 -2.005880807e+00 -2.005880807e+00 2.14 -2.431160491e+00 -2.431160491e+00 -2.189007701e+00 -2.189007701e+00 -2.394483678e+00 -2.394483678e+00 -2.044525568e+00 -2.044525568e+00 2.16 -2.421799461e+00 -2.421799461e+00 -2.220502120e+00 -2.220502120e+00 -2.365791582e+00 -2.365791582e+00 -2.074670904e+00 -2.074670904e+00 2.18 -2.406228178e+00 -2.406228178e+00 -2.243944778e+00 -2.243944778e+00 -2.334640136e+00 -2.334640136e+00 -2.096670457e+00 -2.096670457e+00 2.20 -2.384594978e+00 -2.384594978e+00 -2.259659303e+00 -2.259659303e+00 -2.301159123e+00 -2.301159123e+00 -2.110834995e+00 -2.110834995e+00 2.22 -2.357013572e+00 -2.357013572e+00 -2.267932123e+00 -2.267932123e+00 -2.265329861e+00 -2.265329861e+00 -2.117433704e+00 -2.117433704e+00 2.24 -2.323561764e+00 -2.323561764e+00 -2.269012903e+00 -2.269012903e+00 -2.226951194e+00 -2.226951194e+00 -2.116698297e+00 -2.116698297e+00 2.26 -2.284280760e+00 -2.284280760e+00 -2.263116442e+00 -2.263116442e+00 -2.185614888e+00 -2.185614888e+00 -2.108830958e+00 -2.108830958e+00 2.28 -2.239175247e+00 -2.239175247e+00 -2.250426763e+00 -2.250426763e+00 -2.140700760e+00 -2.140700760e+00 -2.094015989e+00 -2.094015989e+00 2.30 -2.188214839e+00 -2.188214839e+00 -2.231104427e+00 -2.231104427e+00 -2.091402411e+00 -2.091402411e+00 -2.072435085e+00 -2.072435085e+00 2.32 -2.131337397e+00 -2.131337397e+00 -2.205297588e+00 -2.205297588e+00 -2.036790491e+00 -2.036790491e+00 -2.044284987e+00 -2.044284987e+00 2.34 -2.068455124e+00 -2.068455124e+00 -2.173158244e+00 -2.173158244e+00 -1.975911458e+00 -1.975911458e+00 -2.009796620e+00 -2.009796620e+00 2.36 -1.999464264e+00 -1.999464264e+00 -2.134864289e+00 -2.134864289e+00 -1.907907462e+00 -1.907907462e+00 -1.969254116e+00 -1.969254116e+00 2.38 -1.924259889e+00 -1.924259889e+00 -2.090648011e+00 -2.090648011e+00 -1.832132256e+00 -1.832132256e+00 -1.923014005e+00 -1.923014005e+00 2.40 -1.842757026e+00 -1.842757026e+00 -2.040830649e+00 -2.040830649e+00 -1.748235767e+00 -1.748235767e+00 -1.871524767e+00 -1.871524767e+00 2.42 -1.754919664e+00 -1.754919664e+00 -1.985861850e+00 -1.985861850e+00 -1.656199838e+00 -1.656199838e+00 -1.815348788e+00 -1.815348788e+00 2.44 -1.660799170e+00 -1.660799170e+00 -1.926360733e+00 -1.926360733e+00 -1.556326195e+00 -1.556326195e+00 -1.755185215e+00 -1.755185215e+00 2.46 -1.560582804e+00 -1.560582804e+00 -1.863153459e+00 -1.863153459e+00 -1.449195435e+00 -1.449195435e+00 -1.691865302e+00 -1.691865302e+00 2.48 -1.454652189e+00 -1.454652189e+00 -1.797299720e+00 -1.797299720e+00 -1.335623952e+00 -1.335623952e+00 -1.626372003e+00 -1.626372003e+00 2.50 -1.343649190e+00 -1.343649190e+00 -1.730098199e+00 -1.730098199e+00 -1.216641091e+00 -1.216641091e+00 -1.560208457e+00 -1.560208457e+00 2.52 -1.228543421e+00 -1.228543421e+00 -1.663059230e+00 -1.663059230e+00 -1.093496189e+00 -1.093496189e+00 -1.494791731e+00 -1.494791731e+00 2.54 -1.110690450e+00 -1.110690450e+00 -1.597832170e+00 -1.597832170e+00 -9.676905740e-01 -9.676905740e-01 -1.431700335e+00 -1.431700335e+00 2.56 -9.918636261e-01 -9.918636261e-01 -1.536077101e+00 -1.536077101e+00 -8.410089714e-01 -8.410089714e-01 -1.372550413e+00 -1.372550413e+00 2.58 -8.742358093e-01 -8.742358093e-01 -1.479169989e+00 -1.479169989e+00 -7.153872216e-01 -7.153872216e-01 -1.318813246e+00 -1.318813246e+00 2.60 -7.602832326e-01 -7.602832326e-01 -1.428288578e+00 -1.428288578e+00 -5.933270089e-01 -5.933270089e-01 -1.271596609e+00 -1.271596609e+00 2.62 -6.525877001e-01 -6.525877001e-01 -1.384140237e+00 -1.384140237e+00 -4.777842901e-01 -4.777842901e-01 -1.231438986e+00 -1.231438986e+00 2.64 -5.535327537e-01 -5.535327537e-01 -1.346480453e+00 -1.346480453e+00 -3.713974613e-01 -3.713974613e-01 -1.198182537e+00 -1.198182537e+00 2.66 -4.649313228e-01 -4.649313228e-01 -1.314369130e+00 -1.314369130e+00 -2.766718448e-01 -2.766718448e-01 -1.170983489e+00 -1.170983489e+00 2.68 -3.876819674e-01 -3.876819674e-01 -1.286327514e+00 -1.286327514e+00 -1.956545428e-01 -1.956545428e-01 -1.148481820e+00 -1.148481820e+00 2.70 -3.215987423e-01 -3.215987423e-01 -1.260635269e+00 -1.260635269e+00 -1.295904594e-01 -1.295904594e-01 -1.129097112e+00 -1.129097112e+00 2.72 -2.655398469e-01 -2.655398469e-01 -1.235680360e+00 -1.235680360e+00 -7.862975029e-02 -7.862975029e-02 -1.111366057e+00 -1.111366057e+00 2.74 -2.178339611e-01 -2.178339611e-01 -1.210243454e+00 -1.210243454e+00 -4.165399066e-02 -4.165399066e-02 -1.094212912e+00 -1.094212912e+00 2.76 -1.768255254e-01 -1.768255254e-01 -1.183623837e+00 -1.183623837e+00 -1.633596479e-02 -1.633596479e-02 -1.077065554e+00 -1.077065554e+00 2.78 -1.412795838e-01 -1.412795838e-01 -1.155587863e+00 -1.155587863e+00 -1.683045707e-03 -1.683045707e-03 -1.059795767e+00 -1.059795767e+00 2.80 -1.102886086e-01 -1.102886086e-01 -1.125970533e+00 -1.125970533e+00 0.000000000e+00 0.000000000e+00 -1.042311056e+00 -1.042311056e+00 2.82 -8.359699211e-02 -8.359699211e-02 -1.095168670e+00 -1.095168670e+00 0.000000000e+00 0.000000000e+00 -1.025037101e+00 -1.025037101e+00 2.84 -6.129269395e-02 -6.129269395e-02 -1.063566204e+00 -1.063566204e+00 0.000000000e+00 0.000000000e+00 -1.008335352e+00 -1.008335352e+00 2.86 -4.310345602e-02 -4.310345602e-02 -1.031176508e+00 -1.031176508e+00 0.000000000e+00 0.000000000e+00 -9.921436102e-01 -9.921436102e-01 2.88 -2.862979904e-02 -2.862979904e-02 -9.980164614e-01 -9.980164614e-01 0.000000000e+00 0.000000000e+00 -9.762852167e-01 -9.762852167e-01 2.90 -1.736368101e-02 -1.736368101e-02 -9.641071856e-01 -9.641071856e-01 0.000000000e+00 0.000000000e+00 -9.607272357e-01 -9.607272357e-01 2.92 -8.773133134e-03 -8.773133134e-03 -9.294747952e-01 -9.294747952e-01 0.000000000e+00 0.000000000e+00 -9.453125629e-01 -9.453125629e-01 2.94 -2.742126387e-03 -2.742126387e-03 -8.941512483e-01 -8.941512483e-01 0.000000000e+00 0.000000000e+00 -9.298792995e-01 -9.298792995e-01 2.96 1.730596489e-04 1.730596489e-04 -8.581752428e-01 -8.581752428e-01 0.000000000e+00 0.000000000e+00 -9.142843075e-01 -9.142843075e-01 2.98 0.000000000e+00 0.000000000e+00 -8.215931493e-01 -8.215931493e-01 0.000000000e+00 0.000000000e+00 -8.984110399e-01 -8.984110399e-01 3.00 0.000000000e+00 0.000000000e+00 -7.844599737e-01 -7.844599737e-01 0.000000000e+00 0.000000000e+00 -8.821726482e-01 -8.821726482e-01 3.02 0.000000000e+00 0.000000000e+00 -7.468403043e-01 -7.468403043e-01 0.000000000e+00 0.000000000e+00 -8.655109192e-01 -8.655109192e-01 3.04 0.000000000e+00 0.000000000e+00 -7.088092360e-01 -7.088092360e-01 0.000000000e+00 0.000000000e+00 -8.483921615e-01 -8.483921615e-01 3.06 0.000000000e+00 0.000000000e+00 -6.704532301e-01 -6.704532301e-01 0.000000000e+00 0.000000000e+00 -8.308014843e-01 -8.308014843e-01 3.08 0.000000000e+00 0.000000000e+00 -6.318708395e-01 -6.318708395e-01 0.000000000e+00 0.000000000e+00 -8.127361296e-01 -8.127361296e-01 3.10 0.000000000e+00 0.000000000e+00 -5.931732648e-01 -5.931732648e-01 0.000000000e+00 0.000000000e+00 -7.941837068e-01 -7.941837068e-01 3.12 0.000000000e+00 0.000000000e+00 -5.544846814e-01 -5.544846814e-01 0.000000000e+00 0.000000000e+00 -7.751628430e-01 -7.751628430e-01 3.14 0.000000000e+00 0.000000000e+00 -5.159422607e-01 -5.159422607e-01 0.000000000e+00 0.000000000e+00 -7.557081440e-01 -7.557081440e-01 3.16 0.000000000e+00 0.000000000e+00 -4.776957852e-01 -4.776957852e-01 0.000000000e+00 0.000000000e+00 -7.358248276e-01 -7.358248276e-01 3.18 0.000000000e+00 0.000000000e+00 -4.399068499e-01 -4.399068499e-01 0.000000000e+00 0.000000000e+00 -7.155194286e-01 -7.155194286e-01 3.20 0.000000000e+00 0.000000000e+00 -4.027474910e-01 -4.027474910e-01 0.000000000e+00 0.000000000e+00 -6.948000484e-01 -6.948000484e-01 3.22 0.000000000e+00 0.000000000e+00 -3.663982481e-01 -3.663982481e-01 0.000000000e+00 0.000000000e+00 -6.736766501e-01 -6.736766501e-01 3.24 0.000000000e+00 0.000000000e+00 -3.310455608e-01 -3.310455608e-01 0.000000000e+00 0.000000000e+00 -6.521613520e-01 -6.521613520e-01 3.26 0.000000000e+00 0.000000000e+00 -2.968784995e-01 -2.968784995e-01 0.000000000e+00 0.000000000e+00 -6.302687756e-01 -6.302687756e-01 3.28 0.000000000e+00 0.000000000e+00 -2.640848296e-01 -2.640848296e-01 0.000000000e+00 0.000000000e+00 -6.080163820e-01 -6.080163820e-01 3.30 0.000000000e+00 0.000000000e+00 -2.328464504e-01 -2.328464504e-01 0.000000000e+00 0.000000000e+00 -5.854248533e-01 -5.854248533e-01 3.32 0.000000000e+00 0.000000000e+00 -2.033343094e-01 -2.033343094e-01 0.000000000e+00 0.000000000e+00 -5.625184640e-01 -5.625184640e-01 3.34 0.000000000e+00 0.000000000e+00 -1.757029532e-01 -1.757029532e-01 0.000000000e+00 0.000000000e+00 -5.393254706e-01 -5.393254706e-01 3.36 0.000000000e+00 0.000000000e+00 -1.500849154e-01 -1.500849154e-01 0.000000000e+00 0.000000000e+00 -5.158784922e-01 -5.158784922e-01 3.38 0.000000000e+00 0.000000000e+00 -1.265852136e-01 -1.265852136e-01 0.000000000e+00 0.000000000e+00 -4.922148778e-01 -4.922148778e-01 3.40 0.000000000e+00 0.000000000e+00 -1.052762607e-01 -1.052762607e-01 0.000000000e+00 0.000000000e+00 -4.683770472e-01 -4.683770472e-01 3.42 0.000000000e+00 0.000000000e+00 -8.619351147e-02 -8.619351147e-02 0.000000000e+00 0.000000000e+00 -4.444127889e-01 -4.444127889e-01 3.44 0.000000000e+00 0.000000000e+00 -6.933215133e-02 -6.933215133e-02 0.000000000e+00 0.000000000e+00 -4.203754969e-01 -4.203754969e-01 3.46 0.000000000e+00 0.000000000e+00 -5.464506134e-02 -5.464506134e-02 0.000000000e+00 0.000000000e+00 -3.963243284e-01 -3.963243284e-01 3.48 0.000000000e+00 0.000000000e+00 -4.204220389e-02 -4.204220389e-02 0.000000000e+00 0.000000000e+00 -3.723242592e-01 -3.723242592e-01 3.50 0.000000000e+00 0.000000000e+00 -3.139154618e-02 -3.139154618e-02 0.000000000e+00 0.000000000e+00 -3.484460108e-01 -3.484460108e-01 3.52 0.000000000e+00 0.000000000e+00 -2.252222680e-02 -2.252222680e-02 0.000000000e+00 0.000000000e+00 -3.247658377e-01 -3.247658377e-01 3.54 0.000000000e+00 0.000000000e+00 -1.523408563e-02 -1.523408563e-02 0.000000000e+00 0.000000000e+00 -3.013651200e-01 -3.013651200e-01 3.56 0.000000000e+00 0.000000000e+00 -9.331350840e-03 -9.331350840e-03 0.000000000e+00 0.000000000e+00 -2.783297770e-01 -2.783297770e-01 3.58 0.000000000e+00 0.000000000e+00 -4.728726765e-03 -4.728726765e-03 0.000000000e+00 0.000000000e+00 -2.557494523e-01 -2.557494523e-01 3.60 0.000000000e+00 0.000000000e+00 -1.611401667e-03 -1.611401667e-03 0.000000000e+00 0.000000000e+00 -2.337164598e-01 -2.337164598e-01 3.62 0.000000000e+00 0.000000000e+00 1.322723756e-04 1.322723756e-04 0.000000000e+00 0.000000000e+00 -2.123245071e-01 -2.123245071e-01 3.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.916671393e-01 -1.916671393e-01 3.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.718359950e-01 -1.718359950e-01 3.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.529188292e-01 -1.529188292e-01 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.349973812e-01 -1.349973812e-01 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.181451483e-01 -1.181451483e-01 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.024251268e-01 -1.024251268e-01 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 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