# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Sivaraman-G-Csanyi-G-Vazquez-Mayagoitia-A-et-al--Hf-O # implementation = 2022--Sivaraman-G--Hf-O--LAMMPS--ipr1 # composition = 728 # 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 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 nan nan nan nan 0.78 nan nan nan nan 3.206658478e+02 3.206658478e+02 nan nan 0.80 nan nan nan nan 2.936848401e+02 2.936848401e+02 nan nan 0.82 nan nan nan nan 2.693773751e+02 2.693773751e+02 nan nan 0.84 nan nan nan nan 2.476603084e+02 2.476603084e+02 nan nan 0.86 nan nan nan nan 2.287071501e+02 2.287071501e+02 nan nan 0.88 nan nan nan nan 2.111758828e+02 2.111758828e+02 nan nan 0.90 3.190679885e+02 3.190679885e+02 nan nan 1.950058399e+02 1.950058399e+02 nan nan 0.92 2.944535342e+02 2.944535342e+02 nan nan 1.803369680e+02 1.803369680e+02 nan nan 0.94 2.719699332e+02 2.719699332e+02 nan nan 1.671694502e+02 1.671694502e+02 nan nan 0.96 2.516717565e+02 2.516717565e+02 nan nan 1.543523780e+02 1.543523780e+02 nan nan 0.98 2.336738387e+02 2.336738387e+02 3.167891362e+02 3.167891362e+02 1.421281796e+02 1.421281796e+02 nan nan 1.00 2.178667613e+02 2.178667613e+02 2.955889562e+02 2.955889562e+02 1.304981358e+02 1.304981358e+02 3.129773693e+02 3.129773693e+02 1.02 2.033305442e+02 2.033305442e+02 2.763590038e+02 2.763590038e+02 1.196814152e+02 1.196814152e+02 2.897251684e+02 2.897251684e+02 1.04 1.899298867e+02 1.899298867e+02 2.588404336e+02 2.588404336e+02 1.094640572e+02 1.094640572e+02 2.677721575e+02 2.677721575e+02 1.06 1.775373519e+02 1.775373519e+02 2.426279620e+02 2.426279620e+02 9.957280406e+01 9.957280406e+01 2.473908535e+02 2.473908535e+02 1.08 1.661004263e+02 1.661004263e+02 2.269177426e+02 2.269177426e+02 9.029137133e+01 9.029137134e+01 2.290274163e+02 2.290274163e+02 1.10 1.546791332e+02 1.546791332e+02 2.118275254e+02 2.118275254e+02 8.173721468e+01 8.173721468e+01 2.125854202e+02 2.125854202e+02 1.12 1.434761152e+02 1.434761152e+02 1.972426034e+02 1.972426034e+02 7.364642123e+01 7.364642123e+01 1.978313930e+02 1.978313930e+02 1.14 1.325855694e+02 1.325855694e+02 1.833545485e+02 1.833545485e+02 6.605927529e+01 6.605927529e+01 1.844446182e+02 1.844446182e+02 1.16 1.220443825e+02 1.220443825e+02 1.705090271e+02 1.705090271e+02 5.919307835e+01 5.919307835e+01 1.720544262e+02 1.720544262e+02 1.18 1.120576220e+02 1.120576220e+02 1.580643700e+02 1.580643700e+02 5.264238541e+01 5.264238541e+01 1.605537186e+02 1.605537186e+02 1.20 1.024522350e+02 1.024522350e+02 1.460650456e+02 1.460650456e+02 4.630576369e+01 4.630576369e+01 1.495085150e+02 1.495085150e+02 1.22 9.316716125e+01 9.316716125e+01 1.345783162e+02 1.345783162e+02 4.029946387e+01 4.029946387e+01 1.388660918e+02 1.388660918e+02 1.24 8.447584138e+01 8.447584138e+01 1.234876571e+02 1.234876571e+02 3.465578329e+01 3.465578329e+01 1.285923083e+02 1.285923083e+02 1.26 7.643244310e+01 7.643244310e+01 1.128338305e+02 1.128338305e+02 2.930507202e+01 2.930507202e+01 1.186829841e+02 1.186829841e+02 1.28 6.889532676e+01 6.889532676e+01 1.026863868e+02 1.026863868e+02 2.419339943e+01 2.419339943e+01 1.089897797e+02 1.089897797e+02 1.30 6.168550862e+01 6.168550862e+01 9.321534903e+01 9.321534903e+01 1.934966092e+01 1.934966092e+01 9.957306214e+01 9.957306214e+01 1.32 5.490590093e+01 5.490590093e+01 8.448956771e+01 8.448956771e+01 1.481659682e+01 1.481659682e+01 9.056801858e+01 9.056801858e+01 1.34 4.870370278e+01 4.870370278e+01 7.636850614e+01 7.636850614e+01 1.064503661e+01 1.064503661e+01 8.210435479e+01 8.210435479e+01 1.36 4.285075549e+01 4.285075549e+01 6.907004418e+01 6.907004418e+01 6.947401835e+00 6.947401835e+00 7.426242306e+01 7.426242306e+01 1.38 3.720146173e+01 3.720146173e+01 6.262074231e+01 6.262074231e+01 3.719555367e+00 3.719555367e+00 6.708134494e+01 6.708134494e+01 1.40 3.181184865e+01 3.181184865e+01 5.676255558e+01 5.676255558e+01 7.239040022e-01 7.239040022e-01 6.055384148e+01 6.055384149e+01 1.42 2.673378554e+01 2.673378554e+01 5.146430590e+01 5.146430590e+01 -2.081412131e+00 -2.081412131e+00 5.456974394e+01 5.456974394e+01 1.44 2.191919351e+01 2.191919351e+01 4.657970550e+01 4.657970550e+01 -4.846169561e+00 -4.846169561e+00 4.891827192e+01 4.891827192e+01 1.46 1.734844765e+01 1.734844765e+01 4.196393019e+01 4.196393019e+01 -7.589712539e+00 -7.589712539e+00 4.364784986e+01 4.364784986e+01 1.48 1.299917505e+01 1.299917505e+01 3.740261892e+01 3.740261892e+01 -1.026720112e+01 -1.026720112e+01 3.879585268e+01 3.879585268e+01 1.50 8.910216411e+00 8.910216411e+00 3.294347909e+01 3.294347909e+01 -1.282807148e+01 -1.282807148e+01 3.427190802e+01 3.427190802e+01 1.52 5.114445878e+00 5.114445878e+00 2.862656024e+01 2.862656024e+01 -1.523485631e+01 -1.523485631e+01 2.997909770e+01 2.997909770e+01 1.54 1.645296897e+00 1.645296897e+00 2.448480265e+01 2.448480265e+01 -1.746510730e+01 -1.746510730e+01 2.593471359e+01 2.593471359e+01 1.56 -1.472588468e+00 -1.472588468e+00 2.042656338e+01 2.042656338e+01 -1.958405764e+01 -1.958405764e+01 2.214631460e+01 2.214631460e+01 1.58 -4.214165588e+00 -4.214165588e+00 1.632322877e+01 1.632322877e+01 -2.159004112e+01 -2.159004112e+01 1.858006729e+01 1.858006729e+01 1.60 -6.672426798e+00 -6.672426798e+00 1.223115252e+01 1.223115252e+01 -2.345234054e+01 -2.345234054e+01 1.525870509e+01 1.525870509e+01 1.62 -8.977199611e+00 -8.977199611e+00 8.282960670e+00 8.282960670e+00 -2.510465614e+01 -2.510465614e+01 1.219255394e+01 1.219255394e+01 1.64 -1.112825058e+01 -1.112825058e+01 4.533757914e+00 4.533757914e+00 -2.651794437e+01 -2.651794437e+01 9.287353183e+00 9.287353183e+00 1.66 -1.324114122e+01 -1.324114122e+01 1.023484026e+00 1.023484026e+00 -2.767858687e+01 -2.767858687e+01 6.513055705e+00 6.513055705e+00 1.68 -1.532549224e+01 -1.532549224e+01 -2.215249963e+00 -2.215249963e+00 -2.859365943e+01 -2.859365943e+01 3.888118994e+00 3.888118994e+00 1.70 -1.734399519e+01 -1.734399519e+01 -5.151832830e+00 -5.151832830e+00 -2.928908856e+01 -2.928908856e+01 1.434413193e+00 1.434413193e+00 1.72 -1.926937756e+01 -1.926937756e+01 -7.770016250e+00 -7.770016250e+00 -2.979375480e+01 -2.979375480e+01 -8.411015512e-01 -8.411015512e-01 1.74 -2.107488120e+01 -2.107488120e+01 -1.005894417e+01 -1.005894417e+01 -3.013165317e+01 -3.013165317e+01 -2.999895531e+00 -2.999895531e+00 1.76 -2.273418373e+01 -2.273418373e+01 -1.203577979e+01 -1.203577979e+01 -3.033174910e+01 -3.033174910e+01 -5.072600166e+00 -5.072600166e+00 1.78 -2.423897363e+01 -2.423897363e+01 -1.373170371e+01 -1.373170371e+01 -3.042234686e+01 -3.042234686e+01 -7.033951292e+00 -7.033951292e+00 1.80 -2.561934368e+01 -2.561934368e+01 -1.528522702e+01 -1.528522702e+01 -3.052079239e+01 -3.052079239e+01 -8.865662586e+00 -8.865662586e+00 1.82 -2.681046473e+01 -2.681046473e+01 -1.670679591e+01 -1.670679591e+01 -3.063885790e+01 -3.063885790e+01 -1.054830140e+01 -1.054830140e+01 1.84 -2.780413602e+01 -2.780413602e+01 -1.799270278e+01 -1.799270278e+01 -3.077611918e+01 -3.077611918e+01 -1.206313550e+01 -1.206313550e+01 1.86 -2.860443634e+01 -2.860443634e+01 -1.914100443e+01 -1.914100443e+01 -3.093215256e+01 -3.093215256e+01 -1.338807164e+01 -1.338807164e+01 1.88 -2.922090335e+01 -2.922090335e+01 -2.015217542e+01 -2.015217542e+01 -3.110637183e+01 -3.110637183e+01 -1.456050324e+01 -1.456050324e+01 1.90 -2.966987819e+01 -2.966987819e+01 -2.102875190e+01 -2.102875190e+01 -3.129799154e+01 -3.129799154e+01 -1.563321647e+01 -1.563321647e+01 1.92 -2.997564275e+01 -2.997564275e+01 -2.177390564e+01 -2.177390564e+01 -3.150595161e+01 -3.150595161e+01 -1.661045487e+01 -1.661045487e+01 1.94 -3.017038496e+01 -3.017038496e+01 -2.239195242e+01 -2.239195242e+01 -3.172870848e+01 -3.172870848e+01 -1.749492534e+01 -1.749492534e+01 1.96 -3.029116177e+01 -3.029116177e+01 -2.297456027e+01 -2.297456027e+01 -3.196405959e+01 -3.196405959e+01 -1.830396428e+01 -1.830396428e+01 1.98 -3.037236524e+01 -3.037236524e+01 -2.356839989e+01 -2.356839989e+01 -3.220938508e+01 -3.220938508e+01 -1.904175561e+01 -1.904175561e+01 2.00 -3.043500892e+01 -3.043500892e+01 -2.416907455e+01 -2.416907455e+01 -3.245814083e+01 -3.245814083e+01 -1.970998546e+01 -1.970998546e+01 2.02 -3.048910282e+01 -3.048910282e+01 -2.477497890e+01 -2.477497890e+01 -3.269296727e+01 -3.269296727e+01 -2.032621722e+01 -2.032621722e+01 2.04 -3.052148763e+01 -3.052148763e+01 -2.538952814e+01 -2.538952814e+01 -3.290901049e+01 -3.290901049e+01 -2.093339068e+01 -2.093339068e+01 2.06 -3.054701011e+01 -3.054701011e+01 -2.599902959e+01 -2.599902959e+01 -3.310331010e+01 -3.310331010e+01 -2.154146732e+01 -2.154146732e+01 2.08 -3.060585415e+01 -3.060585415e+01 -2.659123535e+01 -2.659123535e+01 -3.327380624e+01 -3.327380624e+01 -2.214674144e+01 -2.214674144e+01 2.10 -3.068612602e+01 -3.068612602e+01 -2.714753439e+01 -2.714753439e+01 -3.341556542e+01 -3.341556542e+01 -2.274533696e+01 -2.274533696e+01 2.12 -3.078075935e+01 -3.078075935e+01 -2.762440739e+01 -2.762440739e+01 -3.351122904e+01 -3.351122904e+01 -2.333314195e+01 -2.333314195e+01 2.14 -3.088665735e+01 -3.088665735e+01 -2.802291567e+01 -2.802291567e+01 -3.356245397e+01 -3.356245397e+01 -2.390574518e+01 -2.390574518e+01 2.16 -3.100348778e+01 -3.100348778e+01 -2.835048712e+01 -2.835048712e+01 -3.357366031e+01 -3.357366031e+01 -2.445952340e+01 -2.445952340e+01 2.18 -3.113287102e+01 -3.113287102e+01 -2.862048659e+01 -2.862048659e+01 -3.355510361e+01 -3.355510361e+01 -2.501193682e+01 -2.501193682e+01 2.20 -3.127795883e+01 -3.127795883e+01 -2.885512086e+01 -2.885512086e+01 -3.352704253e+01 -3.352704253e+01 -2.556171110e+01 -2.556171110e+01 2.22 -3.144326959e+01 -3.144326959e+01 -2.905927439e+01 -2.905927439e+01 -3.349770179e+01 -3.349770179e+01 -2.610228676e+01 -2.610228676e+01 2.24 -3.163406999e+01 -3.163406999e+01 -2.923458704e+01 -2.923458704e+01 -3.347626091e+01 -3.347626091e+01 -2.662771069e+01 -2.662771069e+01 2.26 -3.183121402e+01 -3.183121402e+01 -2.938096257e+01 -2.938096258e+01 -3.347245686e+01 -3.347245686e+01 -2.712968744e+01 -2.712968744e+01 2.28 -3.202174430e+01 -3.202174430e+01 -2.949831081e+01 -2.949831081e+01 -3.349322104e+01 -3.349322104e+01 -2.758000102e+01 -2.758000102e+01 2.30 -3.220377260e+01 -3.220377260e+01 -2.958892758e+01 -2.958892758e+01 -3.353747576e+01 -3.353747576e+01 -2.797317126e+01 -2.797317126e+01 2.32 -3.237383581e+01 -3.237383581e+01 -2.965935885e+01 -2.965935885e+01 -3.359180573e+01 -3.359180573e+01 -2.831119699e+01 -2.831119699e+01 2.34 -3.252122737e+01 -3.252122737e+01 -2.972006856e+01 -2.972006856e+01 -3.363088913e+01 -3.363088913e+01 -2.859169947e+01 -2.859169947e+01 2.36 -3.264503699e+01 -3.264503699e+01 -2.978202104e+01 -2.978202104e+01 -3.362445839e+01 -3.362445839e+01 -2.882859071e+01 -2.882859071e+01 2.38 -3.274626542e+01 -3.274626542e+01 -2.985157406e+01 -2.985157406e+01 -3.354794217e+01 -3.354794217e+01 -2.903262081e+01 -2.903262081e+01 2.40 -3.282634307e+01 -3.282634307e+01 -2.992701768e+01 -2.992701768e+01 -3.339095206e+01 -3.339095206e+01 -2.920367616e+01 -2.920367616e+01 2.42 -3.288733560e+01 -3.288733560e+01 -2.999929622e+01 -2.999929622e+01 -3.315939907e+01 -3.315939907e+01 -2.934285878e+01 -2.934285878e+01 2.44 -3.293229563e+01 -3.293229563e+01 -3.005625989e+01 -3.005625989e+01 -3.287146112e+01 -3.287146112e+01 -2.945807261e+01 -2.945807261e+01 2.46 -3.296564020e+01 -3.296564020e+01 -3.009152967e+01 -3.009152967e+01 -3.255848250e+01 -3.255848250e+01 -2.955142328e+01 -2.955142328e+01 2.48 -3.299329459e+01 -3.299329459e+01 -3.012235360e+01 -3.012235360e+01 -3.228635158e+01 -3.228635158e+01 -2.962493119e+01 -2.962493119e+01 2.50 -3.302223438e+01 -3.302223438e+01 -3.015221828e+01 -3.015221828e+01 -3.208031924e+01 -3.208031924e+01 -2.968160163e+01 -2.968160163e+01 2.52 -3.306959349e+01 -3.306959349e+01 -3.019742741e+01 -3.019742741e+01 -3.194995591e+01 -3.194995591e+01 -2.973809053e+01 -2.973809053e+01 2.54 -3.315001618e+01 -3.315001618e+01 -3.027507365e+01 -3.027507365e+01 -3.189647177e+01 -3.189647177e+01 -2.981284962e+01 -2.981284962e+01 2.56 -3.326235096e+01 -3.326235096e+01 -3.038645491e+01 -3.038645491e+01 -3.191441335e+01 -3.191441335e+01 -2.991056650e+01 -2.991056650e+01 2.58 -3.339821981e+01 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