# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 # composition = HW3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 4.420043935e+02 nan nan 0.88 4.074885607e+02 nan nan 0.90 3.755770018e+02 nan nan 0.92 3.459049144e+02 nan nan 0.94 3.185669027e+02 nan nan 0.96 2.935764893e+02 nan nan 0.98 2.707941163e+02 3.779752349e+02 4.128920349e+02 1.00 2.496857534e+02 3.510023966e+02 3.829590128e+02 1.02 2.300429101e+02 3.257743405e+02 3.560089726e+02 1.04 2.118178760e+02 3.025301457e+02 3.313417679e+02 1.06 1.948362383e+02 2.810977523e+02 3.085818711e+02 1.08 1.789392326e+02 2.612457436e+02 2.875828596e+02 1.10 1.641597102e+02 2.426961884e+02 2.682069012e+02 1.12 1.505057002e+02 2.252694959e+02 2.500308687e+02 1.14 1.380163926e+02 2.088896425e+02 2.328069920e+02 1.16 1.265643639e+02 1.935717886e+02 2.164560825e+02 1.18 1.160993976e+02 1.791545333e+02 2.012141152e+02 1.20 1.065593571e+02 1.655454222e+02 1.872151882e+02 1.22 9.774836510e+01 1.527680322e+02 1.741696928e+02 1.24 8.952217596e+01 1.408612895e+02 1.619160947e+02 1.26 8.176791234e+01 1.298274322e+02 1.503850160e+02 1.28 7.444237466e+01 1.195421274e+02 1.394942359e+02 1.30 6.757504525e+01 1.098977230e+02 1.292325440e+02 1.32 6.124157047e+01 1.008845026e+02 1.196952715e+02 1.34 5.538213275e+01 9.246495064e+01 1.108749277e+02 1.36 4.987972890e+01 8.457494438e+01 1.025616776e+02 1.38 4.470756593e+01 7.732881470e+01 9.464642590e+01 1.40 3.993509211e+01 7.077827438e+01 8.712677053e+01 1.42 3.568275171e+01 6.477058202e+01 7.998740105e+01 1.44 3.187999967e+01 5.919747385e+01 7.321738734e+01 1.46 2.837570723e+01 5.401428004e+01 6.683239679e+01 1.48 2.514885400e+01 4.920936693e+01 6.085211157e+01 1.50 2.219141498e+01 4.476431574e+01 5.527878114e+01 1.52 1.948957604e+01 4.063342646e+01 5.020718994e+01 1.54 1.703551465e+01 3.678172960e+01 4.568017116e+01 1.56 1.480755952e+01 3.318900555e+01 4.158028049e+01 1.58 1.276759604e+01 2.984742449e+01 3.779813734e+01 1.60 1.087174084e+01 2.677660986e+01 3.430337910e+01 1.62 9.092947462e+00 2.402724652e+01 3.107976040e+01 1.64 7.420069707e+00 2.158374792e+01 2.810769249e+01 1.66 5.885816710e+00 1.935171482e+01 2.536532130e+01 1.68 4.502044440e+00 1.727824059e+01 2.283977035e+01 1.70 3.255689064e+00 1.534329373e+01 2.051595197e+01 1.72 2.131410629e+00 1.353000792e+01 1.837526735e+01 1.74 1.111066532e+00 1.181923482e+01 1.638572737e+01 1.76 1.788760396e-01 1.021987339e+01 1.452826336e+01 1.78 -6.839915685e-01 8.739803649e+00 1.279567668e+01 1.80 -1.498228360e+00 7.376838545e+00 1.118231390e+01 1.82 -2.262947221e+00 6.124747156e+00 9.673496621e+00 1.84 -2.980289839e+00 4.963393984e+00 8.251655044e+00 1.86 -3.650553137e+00 3.879730205e+00 6.923852416e+00 1.88 -4.273358475e+00 2.864990400e+00 5.700714898e+00 1.90 -4.852040796e+00 1.908565278e+00 4.562423502e+00 1.92 -5.390139141e+00 9.995236147e-01 3.481074488e+00 1.94 -5.894420219e+00 1.237090498e-01 2.444890316e+00 1.96 -6.371416554e+00 -7.324293835e-01 1.447700719e+00 1.98 -6.824167985e+00 -1.570638677e+00 4.835235565e-01 2.00 -7.259340781e+00 -2.391219641e+00 -4.534962087e-01 2.02 -7.683092507e+00 -3.185407137e+00 -1.352437134e+00 2.04 -8.096174913e+00 -3.933567101e+00 -2.185704032e+00 2.06 -8.504316487e+00 -4.633815804e+00 -2.952779381e+00 2.08 -8.909894468e+00 -5.286022211e+00 -3.663802772e+00 2.10 -9.312424263e+00 -5.890260036e+00 -4.323618905e+00 2.12 -9.701476655e+00 -6.450511544e+00 -4.935282418e+00 2.14 -1.005163473e+01 -6.973023406e+00 -5.503275976e+00 2.16 -1.033852515e+01 -7.458940400e+00 -6.032198970e+00 2.18 -1.056537787e+01 -7.912363543e+00 -6.526662845e+00 2.20 -1.075508709e+01 -8.335533273e+00 -6.991242050e+00 2.22 -1.092602587e+01 -8.728999964e+00 -7.428284921e+00 2.24 -1.107889970e+01 -9.092895827e+00 -7.839549106e+00 2.26 -1.121098945e+01 -9.420580918e+00 -8.224791484e+00 2.28 -1.132018367e+01 -9.703319866e+00 -8.582054822e+00 2.30 -1.140465708e+01 -9.937254888e+00 -8.910016436e+00 2.32 -1.146356020e+01 -1.013209637e+01 -9.208844621e+00 2.34 -1.149800016e+01 -1.030009977e+01 -9.478981294e+00 2.36 -1.150886103e+01 -1.045025900e+01 -9.720974823e+00 2.38 -1.149770601e+01 -1.058669176e+01 -9.936120062e+00 2.40 -1.146732082e+01 -1.071146125e+01 -1.012649938e+01 2.42 -1.142089536e+01 -1.082587358e+01 -1.029431672e+01 2.44 -1.136228092e+01 -1.093127943e+01 -1.044430108e+01 2.46 -1.129552577e+01 -1.102904673e+01 -1.058500205e+01 2.48 -1.122173864e+01 -1.112031834e+01 -1.072087045e+01 2.50 -1.114086601e+01 -1.120687976e+01 -1.085412428e+01 2.52 -1.105273053e+01 -1.129092976e+01 -1.098611955e+01 2.54 -1.095745605e+01 -1.137340363e+01 -1.111594692e+01 2.56 -1.085641014e+01 -1.145488782e+01 -1.124226647e+01 2.58 -1.075141947e+01 -1.153494320e+01 -1.136350809e+01 2.60 -1.064235000e+01 -1.160594334e+01 -1.146999884e+01 2.62 -1.052794480e+01 -1.165671646e+01 -1.154776970e+01 2.64 -1.040611412e+01 -1.167639845e+01 -1.158341566e+01 2.66 -1.027574526e+01 -1.166272969e+01 -1.157646021e+01 2.68 -1.013851083e+01 -1.162238597e+01 -1.153937789e+01 2.70 -9.996155512e+00 -1.156357242e+01 -1.148538128e+01 2.72 -9.849483138e+00 -1.149220547e+01 -1.142368944e+01 2.74 -9.698354555e+00 -1.140968614e+01 -1.135751573e+01 2.76 -9.543015819e+00 -1.131655333e+01 -1.128896211e+01 2.78 -9.383351458e+00 -1.121282311e+01 -1.121893730e+01 2.80 -9.219342637e+00 -1.109847788e+01 -1.114827230e+01 2.82 -9.051178748e+00 -1.097345976e+01 -1.107776966e+01 2.84 -8.879059748e+00 -1.083814264e+01 -1.100805108e+01 2.86 -8.703178122e+00 -1.069503948e+01 -1.093816376e+01 2.88 -8.523730581e+00 -1.054606229e+01 -1.086629684e+01 2.90 -8.341075215e+00 -1.039213308e+01 -1.079128178e+01 2.92 -8.157215945e+00 -1.023483643e+01 -1.071234254e+01 2.94 -7.974827508e+00 -1.007583986e+01 -1.062868698e+01 2.96 -7.794861135e+00 -9.916782946e+00 -1.053971475e+01 2.98 -7.617737046e+00 -9.759270065e+00 -1.044564379e+01 3.00 -7.443652104e+00 -9.604600128e+00 -1.034664053e+01 3.02 -7.272639946e+00 -9.453229279e+00 -1.024225139e+01 3.04 -7.104712135e+00 -9.304435103e+00 -1.013193993e+01 3.06 -6.939869453e+00 -9.157293892e+00 -1.001513439e+01 3.08 -6.778100649e+00 -9.010798416e+00 -9.891225433e+00 3.10 -6.619390555e+00 -8.863893372e+00 -9.759598197e+00 3.12 -6.463767689e+00 -8.715668503e+00 -9.619824533e+00 3.14 -6.311346062e+00 -8.565699491e+00 -9.472403705e+00 3.16 -6.162221346e+00 -8.414059484e+00 -9.319539546e+00 3.18 -6.016233727e+00 -8.260886097e+00 -9.162945764e+00 3.20 -5.873147125e+00 -8.106316247e+00 -9.003184405e+00 3.22 -5.732726244e+00 -7.950485992e+00 -8.840728362e+00 3.24 -5.594736497e+00 -7.793530349e+00 -8.676046981e+00 3.26 -5.458943916e+00 -7.635583103e+00 -8.509605611e+00 3.28 -5.325115059e+00 -7.476776276e+00 -8.341865153e+00 3.30 -5.193016890e+00 -7.317227871e+00 -8.173281020e+00 3.32 -5.062416661e+00 -7.157051778e+00 -8.004236849e+00 3.34 -4.933081767e+00 -6.997103191e+00 -7.835002845e+00 3.36 -4.804779574e+00 -6.838658570e+00 -7.665985801e+00 3.38 -4.677277252e+00 -6.682089335e+00 -7.497656112e+00 3.40 -4.550341552e+00 -6.527398032e+00 -7.330476645e+00 3.42 -4.423746313e+00 -6.374582206e+00 -7.164901681e+00 3.44 -4.297443932e+00 -6.223635502e+00 -7.001376135e+00 3.46 -4.171565722e+00 -6.074547213e+00 -6.840334681e+00 3.48 -4.046249359e+00 -5.927301782e+00 -6.682126258e+00 3.50 -3.921630510e+00 -5.781878251e+00 -6.526733226e+00 3.52 -3.797846607e+00 -5.638262652e+00 -6.374044168e+00 3.54 -3.675037673e+00 -5.496457190e+00 -6.223964531e+00 3.56 -3.553318731e+00 -5.356400457e+00 -6.076301889e+00 3.58 -3.432800179e+00 -5.218020435e+00 -5.930847403e+00 3.60 -3.313591554e+00 -5.081245674e+00 -5.787392612e+00 3.62 -3.195801330e+00 -4.946005374e+00 -5.645770457e+00 3.64 -3.079536404e+00 -4.812269323e+00 -5.505955567e+00 3.66 -2.964901357e+00 -4.680109113e+00 -5.367953351e+00 3.68 -2.851998337e+00 -4.549612562e+00 -5.231769605e+00 3.70 -2.740926049e+00 -4.420867888e+00 -5.097410512e+00 3.72 -2.631779020e+00 -4.293963681e+00 -4.964882646e+00 3.74 -2.524646845e+00 -4.168988808e+00 -4.834192980e+00 3.76 -2.419613409e+00 -4.046032368e+00 -4.705348892e+00 3.78 -2.316756081e+00 -3.925183565e+00 -4.578358161e+00 3.80 -2.216143664e+00 -3.806531627e+00 -4.453226943e+00 3.82 -2.117837022e+00 -3.690165695e+00 -4.329955700e+00 3.84 -2.021885307e+00 -3.576174567e+00 -4.208632639e+00 3.86 -1.928369843e+00 -3.464638550e+00 -4.089666223e+00 3.88 -1.837469357e+00 -3.355546547e+00 -3.973347785e+00 3.90 -1.749363865e+00 -3.248829598e+00 -3.859603289e+00 3.92 -1.664175304e+00 -3.144416833e+00 -3.748275011e+00 3.94 -1.582110604e+00 -3.042235717e+00 -3.639205731e+00 3.96 -1.503091201e+00 -2.942211767e+00 -3.532238737e+00 3.98 -1.427486317e+00 -2.844267990e+00 -3.427217803e+00 4.00 -1.356029940e+00 -2.748324552e+00 -3.323987336e+00 4.02 -1.286318669e+00 -2.654297883e+00 -3.222392206e+00 4.04 -1.217195011e+00 -2.562100170e+00 -3.122277954e+00 4.06 -1.157809524e+00 -2.471637821e+00 -3.023490728e+00 4.08 -1.103646501e+00 -2.382812157e+00 -2.925877240e+00 4.10 -1.046728334e+00 -2.295559789e+00 -2.829284977e+00 4.12 -9.869882970e-01 -2.209855976e+00 -2.733562168e+00 4.14 -9.229617947e-01 -2.125642621e+00 -2.638557635e+00 4.16 -8.544356634e-01 -2.042914318e+00 -2.544121032e+00 4.18 -7.828952011e-01 -1.961621188e+00 -2.450103186e+00 4.20 -7.164895534e-01 -1.881601888e+00 -2.356410621e+00 4.22 -6.601084655e-01 -1.802932848e+00 -2.263081860e+00 4.24 -6.150114044e-01 -1.725672681e+00 -2.170172358e+00 4.26 -5.785604358e-01 -1.649928759e+00 -2.077743062e+00 4.28 -5.476676788e-01 -1.575943383e+00 -1.985859916e+00 4.30 -5.198001123e-01 -1.502815369e+00 -1.894542531e+00 4.32 -4.933513232e-01 -1.429356416e+00 -1.803973107e+00 4.34 -4.679178083e-01 -1.356147713e+00 -1.714069762e+00 4.36 -4.421396094e-01 -1.286007424e+00 -1.624830963e+00 4.38 -4.148855631e-01 -1.220230216e+00 -1.536477364e+00 4.40 -3.853689335e-01 -1.156864222e+00 -1.449726911e+00 4.42 -3.535932211e-01 -1.093393983e+00 -1.364252861e+00 4.44 -3.198895801e-01 -1.025218965e+00 -1.276747697e+00 4.46 -2.844942098e-01 -9.546265964e-01 -1.189209900e+00 4.48 -2.491114086e-01 -8.893818052e-01 -1.109816906e+00 4.50 -2.149410330e-01 -8.281398368e-01 -1.034168084e+00 4.52 -1.827435728e-01 -7.635834533e-01 -9.570114477e-01 4.54 -1.529820320e-01 -6.927449242e-01 -8.820775324e-01 4.56 -1.258980892e-01 -6.170263520e-01 -8.058725957e-01 4.58 -1.015728911e-01 -5.375993028e-01 -7.218470636e-01 4.60 -7.997482398e-02 -4.562821043e-01 -6.306900118e-01 4.62 -6.099636521e-02 -3.742325884e-01 -5.326642277e-01 4.64 -4.448188450e-02 -2.943104379e-01 -4.308749093e-01 4.66 -3.024804235e-02 -2.210940576e-01 -3.303820217e-01 4.68 -1.809823068e-02 -1.567528089e-01 -2.368713442e-01 4.70 -7.832307511e-03 -1.019218746e-01 -1.550018517e-01 4.72 7.429785404e-04 -5.643632927e-02 -8.630403156e-02 4.74 7.795302963e-03 -1.970296163e-02 -3.059609688e-02 4.76 1.347940693e-02 9.158863262e-03 1.319054039e-02 4.78 1.794258950e-02 3.116005342e-02 4.649893739e-02 4.80 2.132547467e-02 4.729281268e-02 7.085272080e-02 4.82 2.376323130e-02 5.849569774e-02 8.771986298e-02 4.84 2.538695286e-02 6.565059002e-02 9.847156096e-02 4.86 2.632498605e-02 6.959437303e-02 1.043911750e-01 4.88 2.670406541e-02 7.113519858e-02 1.067027918e-01 4.90 2.665032038e-02 7.106752129e-02 1.066012819e-01 4.92 2.628405452e-02 7.009081205e-02 1.051362181e-01 4.94 2.566017780e-02 6.842714081e-02 1.026407112e-01 4.96 2.481156491e-02 6.616417309e-02 9.924625963e-02 4.98 2.377109060e-02 6.338957493e-02 9.508436239e-02 5.00 2.257162964e-02 6.019101237e-02 9.028651855e-02 5.02 2.124605680e-02 5.665615146e-02 8.498422718e-02 5.04 1.982724684e-02 5.287265824e-02 7.930898735e-02 5.06 1.834807453e-02 4.892819875e-02 7.339229813e-02 5.08 1.684141464e-02 4.491043905e-02 6.736565857e-02 5.10 1.533958027e-02 4.090554740e-02 6.135832110e-02 5.12 1.386268012e-02 3.696714699e-02 5.545072049e-02 5.14 1.241900233e-02 3.311733955e-02 4.967600932e-02 5.16 1.101635018e-02 2.937693381e-02 4.406540072e-02 5.18 9.662526950e-03 2.576673853e-02 3.865010780e-02 5.20 8.365335922e-03 2.230756246e-02 3.346134369e-02 5.22 7.132580373e-03 1.902021433e-02 2.853032149e-02 5.24 5.972063585e-03 1.592550289e-02 2.388825434e-02 5.26 4.891588837e-03 1.304423690e-02 1.956635535e-02 5.28 3.898959409e-03 1.039722509e-02 1.559583764e-02 5.30 3.001978582e-03 8.005276218e-03 1.200791433e-02 5.32 2.208449635e-03 5.889199027e-03 8.833798540e-03 5.34 1.526175848e-03 4.069802261e-03 6.104703391e-03 5.36 9.630736619e-04 2.568196432e-03 3.852294648e-03 5.38 5.277683012e-04 1.407382137e-03 2.111073205e-03 5.40 2.291588164e-04 6.110901770e-04 9.166352655e-04 5.42 6.864063640e-05 1.830416971e-04 2.745625456e-04 5.44 8.861591333e-06 2.363091022e-05 3.544636533e-05 5.46 1.351912699e-09 3.605100530e-09 5.407650795e-09 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00