# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = HeTaW2 # 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 2022-12-14 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 2.164881534e+03 2.164881534e+03 1.02 1.948401817e+03 1.948401817e+03 1.04 1.756950729e+03 1.756950729e+03 1.06 1.588081780e+03 1.588081780e+03 1.08 1.438420020e+03 1.438420020e+03 1.10 1.305426359e+03 1.305426359e+03 1.12 1.187074960e+03 1.187074960e+03 1.14 1.081682679e+03 1.081682679e+03 1.16 9.876207934e+02 9.876207934e+02 1.18 9.034651147e+02 9.034651147e+02 1.20 8.280094606e+02 8.280094606e+02 1.22 7.601928160e+02 7.601928160e+02 1.24 6.994101694e+02 6.994101694e+02 1.26 6.445182413e+02 6.445182413e+02 1.28 5.947018636e+02 5.947018636e+02 1.30 5.493227968e+02 5.493227968e+02 1.32 5.070370491e+02 5.070370491e+02 1.34 4.683386605e+02 4.683386605e+02 1.36 4.329101937e+02 4.329101937e+02 1.38 4.004576410e+02 4.004576410e+02 1.40 3.706539222e+02 3.706539243e+02 1.42 3.431900125e+02 3.431900125e+02 1.44 3.178057027e+02 3.178057027e+02 1.46 2.942877416e+02 2.942877416e+02 1.48 2.724474737e+02 2.724474737e+02 1.50 2.521329583e+02 2.521329583e+02 1.52 2.332208251e+02 2.332208251e+02 1.54 2.156003955e+02 2.156003955e+02 1.56 1.991724787e+02 1.991724787e+02 1.58 1.838494504e+02 1.838494504e+02 1.60 1.695576868e+02 1.695576868e+02 1.62 1.562276108e+02 1.562276108e+02 1.64 1.437937612e+02 1.437937612e+02 1.66 1.321982250e+02 1.321982250e+02 1.68 1.213872260e+02 1.213872260e+02 1.70 1.113046166e+02 1.113046166e+02 1.72 1.018907665e+02 1.018907665e+02 1.74 9.313604580e+01 9.313604580e+01 1.76 8.500071217e+01 8.500071217e+01 1.78 7.737123480e+01 7.737123480e+01 1.80 7.021063726e+01 7.021063726e+01 1.82 6.349974953e+01 6.349974953e+01 1.84 5.723576916e+01 5.723576916e+01 1.86 5.139438987e+01 5.139438987e+01 1.88 4.595372085e+01 4.595372085e+01 1.90 4.089364684e+01 4.089364684e+01 1.92 3.619670140e+01 3.619670140e+01 1.94 3.185184285e+01 3.185184285e+01 1.96 2.786126679e+01 2.786126679e+01 1.98 2.421263435e+01 2.421263435e+01 2.00 2.089038314e+01 2.089038314e+01 2.02 1.799549111e+01 1.799549111e+01 2.04 1.536653312e+01 1.536653312e+01 2.06 1.298537474e+01 1.298537474e+01 2.08 1.083464739e+01 1.083464739e+01 2.10 8.897985925e+00 8.897985925e+00 2.12 7.162070067e+00 7.162070067e+00 2.14 5.613849065e+00 5.613849065e+00 2.16 4.239912740e+00 4.239912740e+00 2.18 3.026575675e+00 3.026575675e+00 2.20 1.961323844e+00 1.961323844e+00 2.22 1.032330591e+00 1.032330591e+00 2.24 2.294316309e-01 2.294316309e-01 2.26 -4.567930545e-01 -4.567930545e-01 2.28 -1.038439527e+00 -1.038439527e+00 2.30 -1.530727457e+00 -1.530727457e+00 2.32 -1.948465406e+00 -1.948465406e+00 2.34 -2.305737313e+00 -2.305737313e+00 2.36 -2.615152267e+00 -2.615152267e+00 2.38 -2.886716040e+00 -2.886716040e+00 2.40 -3.129210780e+00 -3.129210780e+00 2.42 -3.350217734e+00 -3.350217734e+00 2.44 -3.555693373e+00 -3.555693373e+00 2.46 -3.749966689e+00 -3.749966689e+00 2.48 -3.935803657e+00 -3.935803657e+00 2.50 -4.114790203e+00 -4.114790203e+00 2.52 -4.286966222e+00 -4.286966222e+00 2.54 -4.449549535e+00 -4.449549535e+00 2.56 -4.599116339e+00 -4.599116339e+00 2.58 -4.732216691e+00 -4.732216691e+00 2.60 -4.845589810e+00 -4.845589810e+00 2.62 -4.937149441e+00 -4.937149441e+00 2.64 -5.008619944e+00 -5.008619944e+00 2.66 -5.062648422e+00 -5.062648422e+00 2.68 -5.101845616e+00 -5.101845616e+00 2.70 -5.128794783e+00 -5.128794783e+00 2.72 -5.145719260e+00 -5.145719260e+00 2.74 -5.153455351e+00 -5.153455351e+00 2.76 -5.152467451e+00 -5.152467451e+00 2.78 -5.143221686e+00 -5.143221686e+00 2.80 -5.126449687e+00 -5.126449687e+00 2.82 -5.103091454e+00 -5.103091454e+00 2.84 -5.073830626e+00 -5.073830626e+00 2.86 -5.039249110e+00 -5.039249110e+00 2.88 -4.999905836e+00 -4.999905836e+00 2.90 -4.956374146e+00 -4.956374146e+00 2.92 -4.909257810e+00 -4.909257810e+00 2.94 -4.859147090e+00 -4.859147090e+00 2.96 -4.806588732e+00 -4.806588732e+00 2.98 -4.751951980e+00 -4.751951980e+00 3.00 -4.695510343e+00 -4.695510343e+00 3.02 -4.637465585e+00 -4.637465585e+00 3.04 -4.577808371e+00 -4.577808371e+00 3.06 -4.516460277e+00 -4.516460277e+00 3.08 -4.453318184e+00 -4.453318184e+00 3.10 -4.388247609e+00 -4.388247609e+00 3.12 -4.321124394e+00 -4.321124394e+00 3.14 -4.251932639e+00 -4.251932639e+00 3.16 -4.180614088e+00 -4.180614088e+00 3.18 -4.107101466e+00 -4.107101466e+00 3.20 -4.031333345e+00 -4.031333345e+00 3.22 -3.953325209e+00 -3.953325209e+00 3.24 -3.873370737e+00 -3.873370737e+00 3.26 -3.791814303e+00 -3.791814303e+00 3.28 -3.709002184e+00 -3.709002184e+00 3.30 -3.625281346e+00 -3.625281346e+00 3.32 -3.540984625e+00 -3.540984625e+00 3.34 -3.456440883e+00 -3.456440883e+00 3.36 -3.371980723e+00 -3.371980723e+00 3.38 -3.287933232e+00 -3.287933232e+00 3.40 -3.204625845e+00 -3.204625845e+00 3.42 -3.122341412e+00 -3.122341412e+00 3.44 -3.041144349e+00 -3.041144349e+00 3.46 -2.961197437e+00 -2.961197437e+00 3.48 -2.882522371e+00 -2.882522371e+00 3.50 -2.805163551e+00 -2.805163551e+00 3.52 -2.729152737e+00 -2.729152737e+00 3.54 -2.654519064e+00 -2.654519064e+00 3.56 -2.581289375e+00 -2.581289375e+00 3.58 -2.509502295e+00 -2.509502295e+00 3.60 -2.439211260e+00 -2.439211260e+00 3.62 -2.370451658e+00 -2.370451658e+00 3.64 -2.303184333e+00 -2.303184333e+00 3.66 -2.237372103e+00 -2.237372103e+00 3.68 -2.173033462e+00 -2.173033462e+00 3.70 -2.110195800e+00 -2.110195800e+00 3.72 -2.048876004e+00 -2.048876004e+00 3.74 -1.989050332e+00 -1.989050332e+00 3.76 -1.930684432e+00 -1.930684432e+00 3.78 -1.873743282e+00 -1.873743282e+00 3.80 -1.818191110e+00 -1.818191110e+00 3.82 -1.763985505e+00 -1.763985505e+00 3.84 -1.711060789e+00 -1.711060789e+00 3.86 -1.659345489e+00 -1.659345489e+00 3.88 -1.608767025e+00 -1.608767025e+00 3.90 -1.559251445e+00 -1.559251445e+00 3.92 -1.510737928e+00 -1.510737928e+00 3.94 -1.463205326e+00 -1.463205326e+00 3.96 -1.416644923e+00 -1.416644923e+00 3.98 -1.371055531e+00 -1.371055531e+00 4.00 -1.326444069e+00 -1.326444069e+00 4.02 -1.282809387e+00 -1.282809387e+00 4.04 -1.240098507e+00 -1.240098507e+00 4.06 -1.198244837e+00 -1.198244837e+00 4.08 -1.157181528e+00 -1.157181528e+00 4.10 -1.116841316e+00 -1.116841316e+00 4.12 -1.077158004e+00 -1.077158004e+00 4.14 -1.038070857e+00 -1.038070857e+00 4.16 -9.995203945e-01 -9.995203945e-01 4.18 -9.614456810e-01 -9.614456810e-01 4.20 -9.237819372e-01 -9.237819372e-01 4.22 -8.864759643e-01 -8.864759643e-01 4.24 -8.495265225e-01 -8.495265225e-01 4.26 -8.129346907e-01 -8.129346907e-01 4.28 -7.767296456e-01 -7.767296456e-01 4.30 -7.409190235e-01 -7.409190235e-01 4.32 -7.055539212e-01 -7.055539212e-01 4.34 -6.706066145e-01 -6.706066145e-01 4.36 -6.361875765e-01 -6.361875765e-01 4.38 -6.018044994e-01 -6.018044994e-01 4.40 -5.677584956e-01 -5.677584956e-01 4.42 -5.353974560e-01 -5.353974560e-01 4.44 -5.058222428e-01 -5.058222428e-01 4.46 -4.781887250e-01 -4.781887250e-01 4.48 -4.490864950e-01 -4.490864950e-01 4.50 -4.167610224e-01 -4.167610224e-01 4.52 -3.817642886e-01 -3.817642886e-01 4.54 -3.451094156e-01 -3.451094156e-01 4.56 -3.070455351e-01 -3.070455351e-01 4.58 -2.677115378e-01 -2.677115378e-01 4.60 -2.277265000e-01 -2.277265000e-01 4.62 -1.880058135e-01 -1.880058135e-01 4.64 -1.506773523e-01 -1.506773523e-01 4.66 -1.174011969e-01 -1.174011969e-01 4.68 -8.886466628e-02 -8.886466628e-02 4.70 -6.514976138e-02 -6.514976138e-02 4.72 -4.598908232e-02 -4.598908232e-02 4.74 -3.093640326e-02 -3.093640326e-02 4.76 -1.947375456e-02 -1.947375456e-02 4.78 -1.107291846e-02 -1.107291846e-02 4.80 -5.225696112e-03 -5.225696112e-03 4.82 -1.453879832e-03 -1.453879832e-03 4.84 6.928944303e-04 6.928944303e-04 4.86 1.643179879e-03 1.643179879e-03 4.88 1.811686994e-03 1.811686994e-03 4.90 1.606387070e-03 1.606387070e-03 4.92 1.365060232e-03 1.365060232e-03 4.94 1.152910865e-03 1.152910865e-03 4.96 9.670631036e-04 9.670631036e-04 4.98 8.046410838e-04 8.046410838e-04 5.00 6.627689404e-04 6.627689404e-04 5.02 5.388539209e-04 5.388539209e-04 5.04 4.314349725e-04 4.314349725e-04 5.06 3.393337854e-04 3.393337854e-04 5.08 2.613720495e-04 2.613720495e-04 5.10 1.963714544e-04 1.963714544e-04 5.12 1.431536899e-04 1.431536899e-04 5.14 1.005404459e-04 1.005404459e-04 5.16 6.735341200e-05 6.735341200e-05 5.18 4.241427806e-05 4.241427806e-05 5.20 2.454473382e-05 2.454473382e-05 5.22 1.256646905e-05 1.256646905e-05 5.24 5.301173512e-06 5.301173512e-06 5.26 1.570536982e-06 1.570536982e-06 5.28 1.962492222e-07 1.962492222e-07 5.30 -2.210625790e-13 -2.210625790e-13 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00