# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-1 # implementation = 2014--Bonny-G--W-H-He-1--LAMMPS--ipr1 # composition = HHe # 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 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 3.679384479e+01 3.679384479e+01 nan nan 0.78 nan nan nan nan 3.368381763e+01 3.368381763e+01 nan nan 0.80 nan nan nan nan 3.090090262e+01 3.090090262e+01 nan nan 0.82 nan nan nan nan 2.841352457e+01 2.841352457e+01 nan nan 0.84 nan nan nan nan 2.619021709e+01 2.619021709e+01 nan nan 0.86 3.860278035e+01 3.860278035e+01 nan nan 2.419845353e+01 2.419845353e+01 nan nan 0.88 3.563686988e+01 3.563686988e+01 nan nan 2.240548630e+01 2.240548630e+01 nan nan 0.90 3.289655063e+01 3.289655063e+01 nan nan 2.077970471e+01 2.077970471e+01 nan nan 0.92 3.036495561e+01 3.036495561e+01 nan nan 1.928962057e+01 1.928962057e+01 nan nan 0.94 2.802562000e+01 2.802562000e+01 nan nan 1.790350106e+01 1.790350106e+01 nan nan 0.96 2.586186638e+01 2.586186638e+01 nan nan 1.659425599e+01 1.659425599e+01 nan nan 0.98 2.385644877e+01 2.385644877e+01 3.231012749e+01 3.231012749e+01 1.535493590e+01 1.535493590e+01 3.251769788e+01 3.251769788e+01 1.00 2.199164394e+01 2.199164394e+01 2.989129303e+01 2.989129303e+01 1.418366125e+01 1.418366125e+01 3.007695886e+01 3.007695886e+01 1.02 2.024981725e+01 2.024981725e+01 2.759614785e+01 2.759614785e+01 1.307847489e+01 1.307847489e+01 2.778114150e+01 2.778114150e+01 1.04 1.861374802e+01 1.861374802e+01 2.542090061e+01 2.542090061e+01 1.203710938e+01 1.203710938e+01 2.560650032e+01 2.560650032e+01 1.06 1.706911172e+01 1.706911172e+01 2.336201765e+01 2.336201765e+01 1.105726018e+01 1.105726018e+01 2.354812129e+01 2.354812129e+01 1.08 1.561147987e+01 1.561147987e+01 2.141649288e+01 2.141649288e+01 1.013682766e+01 1.013682766e+01 2.160261552e+01 2.160261552e+01 1.10 1.423838114e+01 1.423838114e+01 1.958110882e+01 1.958110882e+01 9.273346485e+00 9.273346485e+00 1.976658569e+01 1.976658569e+01 1.12 1.294727248e+01 1.294727248e+01 1.785250642e+01 1.785250642e+01 8.464208799e+00 8.464208799e+00 1.803655467e+01 1.803655467e+01 1.14 1.173561082e+01 1.173561082e+01 1.622732662e+01 1.622732662e+01 7.706806729e+00 7.706806729e+00 1.640867583e+01 1.640867583e+01 1.16 1.060085388e+01 1.060085388e+01 1.470221037e+01 1.470221037e+01 6.998532401e+00 6.998532401e+00 1.487906745e+01 1.487906745e+01 1.18 9.540542517e+00 9.540542517e+00 1.327372512e+01 1.327372512e+01 6.336777943e+00 6.336777943e+00 1.344385796e+01 1.344385796e+01 1.20 8.552372498e+00 8.552372498e+00 1.193804293e+01 1.193804293e+01 5.718933350e+00 5.718933350e+00 1.209967146e+01 1.209967146e+01 1.22 7.634056529e+00 7.634056529e+00 1.069103643e+01 1.069103643e+01 5.142303697e+00 5.142303697e+00 1.084371228e+01 1.084371228e+01 1.24 6.783269784e+00 6.783269784e+00 9.528475442e+00 9.528475442e+00 4.604202854e+00 4.604202854e+00 9.673121267e+00 9.673121267e+00 1.26 5.997374320e+00 5.997374320e+00 8.447117991e+00 8.447117991e+00 4.102940413e+00 4.102940413e+00 8.584958524e+00 8.584958524e+00 1.28 5.273576534e+00 5.273576534e+00 7.444220839e+00 7.444220839e+00 3.637324726e+00 3.637324726e+00 7.576281124e+00 7.576281124e+00 1.30 4.609081696e+00 4.609081696e+00 6.517044370e+00 6.517044370e+00 3.206167762e+00 3.206167762e+00 6.644145102e+00 6.644145102e+00 1.32 4.001095074e+00 4.001095074e+00 5.662828574e+00 5.662828574e+00 2.808261095e+00 2.808261095e+00 5.785539301e+00 5.785539301e+00 1.34 3.446821938e+00 3.446821938e+00 4.878742805e+00 4.878742805e+00 2.442325665e+00 2.442325665e+00 4.997302402e+00 4.997302402e+00 1.36 2.943430283e+00 2.943430283e+00 4.161941134e+00 4.161941134e+00 2.107067129e+00 2.107067129e+00 4.276242371e+00 4.276242371e+00 1.38 2.487897225e+00 2.487897225e+00 3.509577633e+00 3.509577633e+00 1.801191142e+00 1.801191142e+00 3.619208041e+00 3.619208041e+00 1.40 2.077138940e+00 2.077138940e+00 2.918806371e+00 2.918806371e+00 1.523403359e+00 1.523403359e+00 3.023296297e+00 3.023296297e+00 1.42 1.708075841e+00 1.708075841e+00 2.386781419e+00 2.386781419e+00 1.272409437e+00 1.272409437e+00 2.485647773e+00 2.485647773e+00 1.44 1.377988536e+00 1.377988536e+00 1.910656849e+00 1.910656849e+00 1.046915032e+00 1.046915032e+00 2.003376258e+00 2.003376258e+00 1.46 1.084786067e+00 1.084786067e+00 1.487586730e+00 1.487586730e+00 8.456257989e-01 8.456257989e-01 1.573592136e+00 1.573592136e+00 1.48 8.264406541e-01 8.264406541e-01 1.114725135e+00 1.114725135e+00 6.672473942e-01 6.672473942e-01 1.193376756e+00 1.193376756e+00 1.50 6.009245152e-01 6.009245152e-01 7.892261330e-01 7.892261330e-01 5.104854736e-01 5.104854736e-01 8.598601343e-01 8.598601343e-01 1.52 4.061983606e-01 4.061983606e-01 5.082284502e-01 5.082284502e-01 3.740456929e-01 3.740456929e-01 5.702399181e-01 5.702399181e-01 1.54 2.401768651e-01 2.401768651e-01 2.688094316e-01 2.688094316e-01 2.566337081e-01 2.566337081e-01 3.216576939e-01 3.216576939e-01 1.56 1.007631943e-01 1.007631943e-01 6.803107675e-02 6.803107675e-02 1.569551749e-01 1.569551749e-01 1.112397039e-01 1.112397039e-01 1.58 -1.413948582e-02 -1.413948582e-02 -9.705351569e-02 -9.705351569e-02 7.371129862e-02 7.371129862e-02 -6.388781012e-02 -6.388781012e-02 1.60 -1.066280097e-01 -1.066280097e-01 -2.294953316e-01 -2.294953316e-01 5.551242298e-03 5.551242298e-03 -2.065986062e-01 -2.065986062e-01 1.62 -1.787992114e-01 -1.787992114e-01 -3.324127976e-01 -3.324127976e-01 -4.890955142e-02 -4.890955142e-02 -3.197664424e-01 -3.197664424e-01 1.64 -2.327499254e-01 -2.327499254e-01 -4.089254776e-01 -4.089254776e-01 -9.105620845e-02 -9.105620845e-02 -4.062650768e-01 -4.062650768e-01 1.66 -2.705769857e-01 -2.705769857e-01 -4.621529352e-01 -4.621529352e-01 -1.222738547e-01 -1.222738547e-01 -4.689682676e-01 -4.689682676e-01 1.68 -2.943772267e-01 -2.943772267e-01 -4.952147344e-01 -4.952147344e-01 -1.439476161e-01 -1.439476161e-01 -5.107497726e-01 -5.107497726e-01 1.70 -3.062474826e-01 -3.062474826e-01 -5.112304388e-01 -5.112304388e-01 -1.574626185e-01 -1.574626185e-01 -5.344857479e-01 -5.344857479e-01 1.72 -3.082845876e-01 -3.082845876e-01 -5.133196123e-01 -5.133196123e-01 -1.642039879e-01 -1.642039879e-01 -5.431004043e-01 -5.431004043e-01 1.74 -3.025858448e-01 -3.025858448e-01 -5.045988108e-01 -5.045988108e-01 -1.655568502e-01 -1.655568502e-01 -5.395623694e-01 -5.395623694e-01 1.76 -2.912670548e-01 -2.912670548e-01 -4.880658865e-01 -4.880658865e-01 -1.629063313e-01 -1.629063313e-01 -5.268421255e-01 -5.268421255e-01 1.78 -2.764682091e-01 -2.764682091e-01 -4.665634571e-01 -4.665634571e-01 -1.576375571e-01 -1.576375571e-01 -5.079289883e-01 -5.079289883e-01 1.80 -2.603309341e-01 -2.603309341e-01 -4.429236633e-01 -4.429236633e-01 -1.511356549e-01 -1.511356549e-01 -4.858470304e-01 -4.858470304e-01 1.82 -2.446368478e-01 -2.446368478e-01 -4.194986352e-01 -4.194986352e-01 -1.445457465e-01 -1.445457465e-01 -4.631440628e-01 -4.631440628e-01 1.84 -2.297275809e-01 -2.297275809e-01 -3.967205567e-01 -3.967205567e-01 -1.380529994e-01 -1.380529994e-01 -4.404479133e-01 -4.404479133e-01 1.86 -2.155847556e-01 -2.155847556e-01 -3.745602160e-01 -3.745602160e-01 -1.316211910e-01 -1.316211910e-01 -4.179063986e-01 -4.179063986e-01 1.88 -2.021899964e-01 -2.021899964e-01 -3.530370723e-01 -3.530370723e-01 -1.252627680e-01 -1.252627680e-01 -3.956673382e-01 -3.956673382e-01 1.90 -1.895249275e-01 -1.895249275e-01 -3.321784392e-01 -3.321784392e-01 -1.189980319e-01 -1.189980319e-01 -3.738785514e-01 -3.738785514e-01 1.92 -1.775711733e-01 -1.775711733e-01 -3.120116308e-01 -3.120116308e-01 -1.128472845e-01 -1.128472845e-01 -3.526878578e-01 -3.526878578e-01 1.94 -1.663103582e-01 -1.663103582e-01 -2.925639608e-01 -2.925639608e-01 -1.068308271e-01 -1.068308271e-01 -3.322373467e-01 -3.322373467e-01 1.96 -1.557241064e-01 -1.557241064e-01 -2.738627431e-01 -2.738627431e-01 -1.009689615e-01 -1.009689615e-01 -3.125920974e-01 -3.125920974e-01 1.98 -1.457940425e-01 -1.457940425e-01 -2.559352917e-01 -2.559352917e-01 -9.528198921e-02 -9.528198921e-02 -2.937620764e-01 -2.937620764e-01 2.00 -1.365017907e-01 -1.365017907e-01 -2.388089204e-01 -2.388089204e-01 -8.979021189e-02 -8.979021189e-02 -2.757560541e-01 -2.757560541e-01 2.02 -1.278228223e-01 -1.278228223e-01 -2.225027391e-01 -2.225027391e-01 -8.450982907e-02 -8.450982907e-02 -2.585745965e-01 -2.585745965e-01 2.04 -1.197079975e-01 -1.197079975e-01 -2.070030427e-01 -2.070030427e-01 -7.944063287e-02 -7.944063287e-02 -2.421854550e-01 -2.421854550e-01 2.06 -1.121020234e-01 -1.121020234e-01 -1.922879218e-01 -1.922879218e-01 -7.457831332e-02 -7.457831332e-02 -2.265496240e-01 -2.265496240e-01 2.08 -1.049496069e-01 -1.049496069e-01 -1.783354675e-01 -1.783354675e-01 -6.991856048e-02 -6.991856048e-02 -2.116394490e-01 -2.116394490e-01 2.10 -9.819545515e-02 -9.819545515e-02 -1.651237704e-01 -1.651237704e-01 -6.545706444e-02 -6.545706444e-02 -1.974326296e-01 -1.974326296e-01 2.12 -9.178427522e-02 -9.178427522e-02 -1.526309214e-01 -1.526309214e-01 -6.118951525e-02 -6.118951525e-02 -1.839068969e-01 -1.839068969e-01 2.14 -8.566740448e-02 -8.566740448e-02 -1.408350114e-01 -1.408350114e-01 -5.711160299e-02 -5.711160299e-02 -1.710399823e-01 -1.710399823e-01 2.16 -7.982852659e-02 -7.982852659e-02 -1.297141312e-01 -1.297141312e-01 -5.321901772e-02 -5.321901772e-02 -1.588096168e-01 -1.588096168e-01 2.18 -7.426117429e-02 -7.426117429e-02 -1.192463716e-01 -1.192463716e-01 -4.950744953e-02 -4.950744953e-02 -1.471935318e-01 -1.471935318e-01 2.20 -6.895888270e-02 -6.895888270e-02 -1.094098234e-01 -1.094098234e-01 -4.597258847e-02 -4.597258847e-02 -1.361694583e-01 -1.361694583e-01 2.22 -6.391518692e-02 -6.391518692e-02 -1.001825776e-01 -1.001825776e-01 -4.261012461e-02 -4.261012461e-02 -1.257154093e-01 -1.257154093e-01 2.24 -5.912362205e-02 -5.912362205e-02 -9.154272478e-02 -9.154272478e-02 -3.941574804e-02 -3.941574804e-02 -1.158133517e-01 -1.158133517e-01 2.26 -5.457772321e-02 -5.457772321e-02 -8.346835596e-02 -8.346835596e-02 -3.638514881e-02 -3.638514881e-02 -1.064481686e-01 -1.064481686e-01 2.28 -5.027102549e-02 -5.027102549e-02 -7.593756190e-02 -7.593756190e-02 -3.351401699e-02 -3.351401699e-02 -9.760481113e-02 -9.760481113e-02 2.30 -4.619706400e-02 -4.619706400e-02 -6.892843345e-02 -6.892843345e-02 -3.079804266e-02 -3.079804266e-02 -8.926823042e-02 -8.926823042e-02 2.32 -4.234937384e-02 -4.234937384e-02 -6.241906145e-02 -6.241906145e-02 -2.823291589e-02 -2.823291589e-02 -8.142337757e-02 -8.142337757e-02 2.34 -3.872149012e-02 -3.872149012e-02 -5.638753671e-02 -5.638753671e-02 -2.581432675e-02 -2.581432675e-02 -7.405520368e-02 -7.405520368e-02 2.36 -3.530694794e-02 -3.530694794e-02 -5.081195007e-02 -5.081195007e-02 -2.353796529e-02 -2.353796529e-02 -6.714865986e-02 -6.714865986e-02 2.38 -3.209928241e-02 -3.209928241e-02 -4.567039236e-02 -4.567039236e-02 -2.139952161e-02 -2.139952161e-02 -6.068869721e-02 -6.068869721e-02 2.40 -2.909202864e-02 -2.909202864e-02 -4.094095443e-02 -4.094095443e-02 -1.939468576e-02 -1.939468576e-02 -5.466026684e-02 -5.466026684e-02 2.42 -2.627872172e-02 -2.627872172e-02 -3.660172708e-02 -3.660172708e-02 -1.751914781e-02 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