# 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 = HeTa2W # 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 2.129679902e+03 2.129679902e+03 1.02 1.917532005e+03 1.917532005e+03 1.04 1.729167623e+03 1.729167623e+03 1.06 1.562652598e+03 1.562652598e+03 1.08 1.414847150e+03 1.414847150e+03 1.10 1.283284422e+03 1.283284422e+03 1.12 1.166008839e+03 1.166008839e+03 1.14 1.060847548e+03 1.060847548e+03 1.16 9.667426825e+02 9.667426825e+02 1.18 8.826014373e+02 8.826014373e+02 1.20 8.072549870e+02 8.072549870e+02 1.22 7.396504672e+02 7.396504672e+02 1.24 6.791540073e+02 6.791540073e+02 1.26 6.246215248e+02 6.246215248e+02 1.28 5.752268597e+02 5.752268597e+02 1.30 5.302997786e+02 5.302997786e+02 1.32 4.893699982e+02 4.893699982e+02 1.34 4.519134382e+02 4.519134382e+02 1.36 4.176715755e+02 4.176715755e+02 1.38 3.863760666e+02 3.863760666e+02 1.40 3.576883236e+02 3.576883215e+02 1.42 3.312908581e+02 3.312908581e+02 1.44 3.069221731e+02 3.069221731e+02 1.46 2.843691635e+02 2.843691635e+02 1.48 2.634432218e+02 2.634432218e+02 1.50 2.439907772e+02 2.439907772e+02 1.52 2.258846626e+02 2.258846626e+02 1.54 2.090123413e+02 2.090123413e+02 1.56 1.932666587e+02 1.932666587e+02 1.58 1.785465463e+02 1.785465463e+02 1.60 1.647680569e+02 1.647680569e+02 1.62 1.518670598e+02 1.518670598e+02 1.64 1.398019136e+02 1.398019136e+02 1.66 1.285411928e+02 1.285411928e+02 1.68 1.180488337e+02 1.180488337e+02 1.70 1.082707423e+02 1.082707423e+02 1.72 9.914842002e+01 9.914842002e+01 1.74 9.066772680e+01 9.066772680e+01 1.76 8.278401974e+01 8.278401974e+01 1.78 7.539593698e+01 7.539593698e+01 1.80 6.847323900e+01 6.847323900e+01 1.82 6.200836541e+01 6.200836541e+01 1.84 5.597735591e+01 5.597735591e+01 1.86 5.035382666e+01 5.035382666e+01 1.88 4.511469561e+01 4.511469561e+01 1.90 4.023853048e+01 4.023853048e+01 1.92 3.570635465e+01 3.570635465e+01 1.94 3.150668570e+01 3.150668570e+01 1.96 2.764223627e+01 2.764223627e+01 1.98 2.409999567e+01 2.409999567e+01 2.00 2.086405211e+01 2.086405211e+01 2.02 1.803560300e+01 1.803560300e+01 2.04 1.545583341e+01 1.545583341e+01 2.06 1.310989046e+01 1.310989046e+01 2.08 1.098354313e+01 1.098354313e+01 2.10 9.063013333e+00 9.063013333e+00 2.12 7.336510236e+00 7.336510236e+00 2.14 5.792939989e+00 5.792939989e+00 2.16 4.421121883e+00 4.421121883e+00 2.18 3.209312545e+00 3.209312545e+00 2.20 2.143483206e+00 2.143483206e+00 2.22 1.208126626e+00 1.208126626e+00 2.24 3.880861943e-01 3.880861943e-01 2.26 -3.312895667e-01 -3.312895667e-01 2.28 -9.614336979e-01 -9.614336979e-01 2.30 -1.509672480e+00 -1.509672480e+00 2.32 -1.982712510e+00 -1.982712510e+00 2.34 -2.386825041e+00 -2.386825041e+00 2.36 -2.729132111e+00 -2.729132111e+00 2.38 -3.020472440e+00 -3.020472440e+00 2.40 -3.271772742e+00 -3.271772742e+00 2.42 -3.492848375e+00 -3.492848375e+00 2.44 -3.691905208e+00 -3.691905208e+00 2.46 -3.874729605e+00 -3.874729605e+00 2.48 -4.045088360e+00 -4.045088360e+00 2.50 -4.205531842e+00 -4.205531842e+00 2.52 -4.357030681e+00 -4.357030681e+00 2.54 -4.497582569e+00 -4.497582569e+00 2.56 -4.624512777e+00 -4.624512777e+00 2.58 -4.735134920e+00 -4.735134920e+00 2.60 -4.826857812e+00 -4.826857812e+00 2.62 -4.898080796e+00 -4.898080796e+00 2.64 -4.950841303e+00 -4.950841303e+00 2.66 -4.988074028e+00 -4.988074028e+00 2.68 -5.012680633e+00 -5.012680633e+00 2.70 -5.027534546e+00 -5.027534546e+00 2.72 -5.035062954e+00 -5.035062954e+00 2.74 -5.036260681e+00 -5.036260681e+00 2.76 -5.031742166e+00 -5.031742166e+00 2.78 -5.022098893e+00 -5.022098893e+00 2.80 -5.008077835e+00 -5.008077835e+00 2.82 -4.990492247e+00 -4.990492247e+00 2.84 -4.969723933e+00 -4.969723933e+00 2.86 -4.946016940e+00 -4.946016940e+00 2.88 -4.919570854e+00 -4.919570854e+00 2.90 -4.890572357e+00 -4.890572357e+00 2.92 -4.859267655e+00 -4.859267655e+00 2.94 -4.825885767e+00 -4.825885767e+00 2.96 -4.790605202e+00 -4.790605202e+00 2.98 -4.753456177e+00 -4.753456177e+00 3.00 -4.714380032e+00 -4.714380032e+00 3.02 -4.673255064e+00 -4.673255064e+00 3.04 -4.629822189e+00 -4.629822189e+00 3.06 -4.583833610e+00 -4.583833610e+00 3.08 -4.535093930e+00 -4.535093930e+00 3.10 -4.483382467e+00 -4.483382467e+00 3.12 -4.428487574e+00 -4.428487574e+00 3.14 -4.370313627e+00 -4.370313627e+00 3.16 -4.308751525e+00 -4.308751525e+00 3.18 -4.243682632e+00 -4.243682632e+00 3.20 -4.174986726e+00 -4.174986726e+00 3.22 -4.102609589e+00 -4.102609589e+00 3.24 -4.026828215e+00 -4.026828215e+00 3.26 -3.948005836e+00 -3.948005836e+00 3.28 -3.866508879e+00 -3.866508879e+00 3.30 -3.782707541e+00 -3.782707541e+00 3.32 -3.696997226e+00 -3.696997226e+00 3.34 -3.609813502e+00 -3.609813502e+00 3.36 -3.521600294e+00 -3.521600294e+00 3.38 -3.432804906e+00 -3.432804906e+00 3.40 -3.343866536e+00 -3.343866536e+00 3.42 -3.255159064e+00 -3.255159064e+00 3.44 -3.166866183e+00 -3.166866183e+00 3.46 -3.079285267e+00 -3.079285267e+00 3.48 -2.992576432e+00 -2.992576432e+00 3.50 -2.906897421e+00 -2.906897421e+00 3.52 -2.822383739e+00 -2.822383739e+00 3.54 -2.739171736e+00 -2.739171736e+00 3.56 -2.657398811e+00 -2.657398811e+00 3.58 -2.577203505e+00 -2.577203505e+00 3.60 -2.498725613e+00 -2.498725613e+00 3.62 -2.422088210e+00 -2.422088210e+00 3.64 -2.347343555e+00 -2.347343555e+00 3.66 -2.274525535e+00 -2.274525535e+00 3.68 -2.203664630e+00 -2.203664630e+00 3.70 -2.134792415e+00 -2.134792415e+00 3.72 -2.067933807e+00 -2.067933807e+00 3.74 -2.003078994e+00 -2.003078994e+00 3.76 -1.940197740e+00 -1.940197740e+00 3.78 -1.879254342e+00 -1.879254342e+00 3.80 -1.820213268e+00 -1.820213268e+00 3.82 -1.763033682e+00 -1.763033682e+00 3.84 -1.707655442e+00 -1.707655442e+00 3.86 -1.654016138e+00 -1.654016138e+00 3.88 -1.602053665e+00 -1.602053665e+00 3.90 -1.551706180e+00 -1.551706180e+00 3.92 -1.502912001e+00 -1.502912001e+00 3.94 -1.455609765e+00 -1.455609765e+00 3.96 -1.409738402e+00 -1.409738402e+00 3.98 -1.365237174e+00 -1.365237174e+00 4.00 -1.322046255e+00 -1.322046255e+00 4.02 -1.280092982e+00 -1.280092982e+00 4.04 -1.239236601e+00 -1.239236601e+00 4.06 -1.199309076e+00 -1.199309076e+00 4.08 -1.160131357e+00 -1.160131357e+00 4.10 -1.121567675e+00 -1.121567675e+00 4.12 -1.083538620e+00 -1.083538620e+00 4.14 -1.045974103e+00 -1.045974103e+00 4.16 -1.008805821e+00 -1.008805821e+00 4.18 -9.719656355e-01 -9.719656355e-01 4.20 -9.353873044e-01 -9.353873044e-01 4.22 -8.990171563e-01 -8.990171563e-01 4.24 -8.628507020e-01 -8.628507020e-01 4.26 -8.269045365e-01 -8.269045365e-01 4.28 -7.911912322e-01 -7.911912322e-01 4.30 -7.557413147e-01 -7.557413147e-01 4.32 -7.205661739e-01 -7.205661739e-01 4.34 -6.857125556e-01 -6.857125556e-01 4.36 -6.511613711e-01 -6.511613711e-01 4.38 -6.170249783e-01 -6.170249783e-01 4.40 -5.828045762e-01 -5.828045762e-01 4.42 -5.489189428e-01 -5.489189428e-01 4.44 -5.166348335e-01 -5.166348335e-01 4.46 -4.870285145e-01 -4.870285145e-01 4.48 -4.587924528e-01 -4.587924528e-01 4.50 -4.287004281e-01 -4.287004281e-01 4.52 -3.962822073e-01 -3.962822073e-01 4.54 -3.620319866e-01 -3.620319866e-01 4.56 -3.245937825e-01 -3.245937825e-01 4.58 -2.841379719e-01 -2.841379719e-01 4.60 -2.420496408e-01 -2.420496408e-01 4.62 -1.997773967e-01 -1.997773967e-01 4.64 -1.598706060e-01 -1.598706060e-01 4.66 -1.242614442e-01 -1.242614442e-01 4.68 -9.375902709e-02 -9.375902709e-02 4.70 -6.847577790e-02 -6.847577790e-02 4.72 -4.812345289e-02 -4.812345289e-02 4.74 -3.220969408e-02 -3.220969408e-02 4.76 -2.016081273e-02 -2.016081273e-02 4.78 -1.139182078e-02 -1.139182078e-02 4.80 -5.340514352e-03 -5.340514352e-03 4.82 -1.478405516e-03 -1.478405516e-03 4.84 6.919636591e-04 6.919636591e-04 4.86 1.643172028e-03 1.643172028e-03 4.88 1.811686871e-03 1.811686871e-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